flow_filelinking.yaml 0000644 0000000 0000000 00000012124 14664572124 013775 0 ustar root root - parameter: inputfeatures
target: inputfeatures/fbmn_quant.csv
- parameter: inputspectra
target: inputspectra/fbmn.mgf
- parameter: metadata_filename
target: metadata_filename/fbmn_metadata.tsv
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PHENOLICSDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/CMMC-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14664572124 012762 5 ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14664572124 027456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 035764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14664572124 031250 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14664572124 030116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14664572124 034270 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14664572124 033266 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 031426 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14664572124 027254 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14664572124 033106 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14664572124 034704 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 033446 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14664572124 030160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14664572124 034464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14664572124 040152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14664572124 033756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 031526 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14664572124 034404 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14664572124 030162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14664572124 034770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14664572124 027714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 034036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 036552 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14664572124 035556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14664572124 027776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14664572124 027214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14664572124 030664 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14664572124 027010 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 033546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14664572124 034210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 036764 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 040116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14664572124 035554 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14664572124 030464 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 037036 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 043035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 032134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14664572124 033714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14664572124 027606 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14664572124 030214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 035214 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14664572124 031050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14664572124 027050 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14664572124 031160 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 033030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14664572124 030646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 031332 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 031226 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14664572124 034766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14664572124 034566 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 032234 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 031306 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14664572124 031336 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14664572124 031342 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 040216 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 036064 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 035524 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 035610 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 042735 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14664572124 035632 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 031432 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14664572124 027672 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14664572124 042146 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14664572124 033706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14664572124 013320 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14664572124 014666 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14664572124 012465 5 ustar root root inputfeatures/fbmn_quant.csv 0000777 0000000 0000000 00000000000 14664572124 031106 2/data/nf_data/useruploads/Tito_Damiani/PiperFIM/fbmn_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14664572124 012310 5 ustar root root inputspectra/fbmn.mgf 0000777 0000000 0000000 00000000000 14664572124 026245 2/data/nf_data/useruploads/Tito_Damiani/PiperFIM/fbmn.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000021514 14664574443 012053 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002531 14664572124 013451 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: 43853471d153488b95144abd3af36a9d
OMETAUSER: Tito_Damiani
create_time: 2024-08-31 03:45:05 PDT-0700
description: 20240831_PiperFIM_FBMN
featurefindingtool: MZMINE
fragment_tolerance: '0.01'
input_libraries: /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/inputfeatures/fbmn_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/inputspectra
library_analog_search: '1'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
metadata_filename: /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/metadata_filename/fbmn_metadata.tsv
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '6'
normalization: None
pm_tolerance: '0.01'
precursor_filter: 'yes'
publishdir: /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d
task: 43853471d153488b95144abd3af36a9d
window_filter: 'yes'
workflow_version: SERVER:2024.08.28;WORKFLOW:2024.08.07
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013715377 14664574443 012660 0 ustar root root
[intergalactic_lichterman] Nextflow Workflow Report
Nextflow Report
[intergalactic_lichterman]
Nextflow workflow report
[intergalactic_lichterman]
Workflow execution completed successfully!
Run times
31-Aug-2024 10:45:08 - 31-Aug-2024 11:05:35
( duration: 20m 27s )
138 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_parameters.yaml -w /data/nf_data/server/nf_work/43853471d153488b95144abd3af36a9d -with-report /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_report.html -with-timeline /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/43853471d153488b95144abd3af36a9d' -c /app/launchserver/nextflow.config
CPU-Hours
1.6
Launch directory
/data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d
Work directory
/data/nf_data/server/nf_work/43853471d153488b95144abd3af36a9d
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
7e0a32c1a85f47d9d7b672580d0f5461
Workflow session
28d04a49-d564-45c8-aaf4-cf43ec0feef5
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
Tasks
This table shows information about each task in the workflow. Use the search box on the right
to filter rows for specific values. Clicking headers will sort the table by that value and
scrolling side to side will reveal more columns.
(tasks table omitted because the dataset is too big)
job_timeline.html 0000644 0000000 0000000 00001075127 14664574443 013140 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14664572124 013207 5 ustar root root metadata_filename/fbmn_metadata.tsv 0000777 0000000 0000000 00000000000 14664572124 032752 2/data/nf_data/useruploads/Tito_Damiani/PiperFIM/fbmn_metadata.tsv ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000241344 14664574443 013560 0 ustar root root N E X T F L O W ~ version 21.10.0
Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [intergalactic_lichterman] - revision: 7e0a32c1a8
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executor > local (14)
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executor > local (68)
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executor > local (68)
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executor > local (100)
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executor > local (124)
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executor > local (132)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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executor > local (133)
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[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
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[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (133)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[ae/1d11ff] process > librarySearchData (51) [ 15%] 10 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (133)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[51/9ec7d6] process > librarySearchData (41) [ 17%] 11 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (133)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (133)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[b2/ddce25] process > librarySearchData (22) [ 20%] 13 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (133)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[1f/05fcaf] process > librarySearchData (1) [ 22%] 14 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[1f/05fcaf] process > librarySearchData (1) [ 22%] 14 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[5a/a44b11] process > librarySearchData (25) [ 26%] 17 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/db5560] process > librarySearchData (32) [ 41%] 26 of 63
[- ] process > librarymergeResults -
[a3/b8170f] process > summaryLibrary (4) [ 98%] 62 of 63
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/db5560] process > librarySearchData (32) [ 41%] 26 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [ 0%] 0 of 1
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/db5560] process > librarySearchData (32) [ 41%] 26 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[12/835ef5] process > librarySearchData (38) [ 42%] 27 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[e0/2a9b8f] process > librarySearchData (15) [ 46%] 29 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[ec/ac0c93] process > librarySearchData (31) [ 47%] 30 of 63
[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[8f/6c94be] process > librarySearchData (45) [ 50%] 32 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[b9/295b7e] process > librarySearchData (46) [ 52%] 33 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[aa/0670c8] process > librarySearchData (57) [ 55%] 35 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[68/dbda7a] process > librarySearchData (47) [ 57%] 36 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[6d/bd1ae8] process > librarySearchData (28) [ 58%] 37 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
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[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[3f/9a01ab] process > librarySearchData (20) [ 60%] 38 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
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[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[7c/ed3397] process > librarySearchData (17) [ 61%] 39 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[f9/1ecc47] process > librarySearchData (12) [ 63%] 40 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[a0/766bb8] process > librarySearchData (10) [ 65%] 41 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[39/3bdf7c] process > librarySearchData (55) [ 66%] 42 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[92/dd672e] process > librarySearchData (48) [ 68%] 43 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[f1/919bb8] process > librarySearchData (23) [ 69%] 44 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[62/6962a6] process > librarySearchData (30) [ 71%] 45 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[76/e0b95b] process > librarySearchData (5) [ 74%] 47 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[af/412321] process > librarySearchData (29) [ 76%] 48 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[96/99bc03] process > librarySearchData (61) [ 77%] 49 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[f0/095fe4] process > librarySearchData (9) [ 79%] 50 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[77/d0be33] process > librarySearchData (39) [ 80%] 51 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[dc/1f3bb0] process > librarySearchData (35) [ 82%] 52 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[3e/5532bc] process > librarySearchData (56) [ 84%] 53 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[ea/f64516] process > librarySearchData (54) [ 85%] 54 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[6b/f2e986] process > librarySearchData (13) [ 87%] 55 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[e0/94a4a4] process > librarySearchData (43) [ 88%] 56 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[8a/6e6479] process > librarySearchData (50) [ 90%] 57 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[6b/b36d78] process > librarySearchData (27) [ 92%] 58 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[1a/3d4fd0] process > librarySearchData (18) [ 93%] 59 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[b1/2d5a18] process > librarySearchData (36) [ 95%] 60 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/9b3d6d] process > librarySearchData (42) [ 96%] 61 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[23/c2a7b8] process > librarySearchData (49) [ 98%] 62 of 63
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (134)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[- ] process > librarymergeResults -
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (135)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [ 0%] 0 of 1
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[- ] process > librarygetGNPSAnnotations -
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (136)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (136)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (136)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
executor > local (137)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/8fd756] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
executor > local (137)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/8fd756] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[- ] process > createNetworkGraphML [ 0%] 0 of 1
executor > local (138)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/8fd756] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[76/ed06fc] process > createNetworkGraphML (1) [ 0%] 0 of 1
executor > local (138)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/8fd756] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[76/ed06fc] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
executor > local (138)
[a7/f05d29] process > filesummary (1) [100%] 1 of 1 ✔
[94/bdd992] process > quantification_table_reform... [100%] 1 of 1 ✔
[42/c40ee1] process > filter_spectra (1) [100%] 1 of 1 ✔
[9c/0458f5] process > librarySearchData (4) [100%] 63 of 63 ✔
[48/0cd797] process > librarymergeResults [100%] 1 of 1 ✔
[f2/c0b880] process > summaryLibrary (42) [100%] 63 of 63 ✔
[ca/45dc77] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[79/20da13] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/4c683d] process > calculatePairs (1) [100%] 1 of 1 ✔
[08/2d922e] process > filterNetwork (1) [100%] 1 of 1 ✔
[9e/36d152] process > createMetadataFile [100%] 1 of 1 ✔
[72/e01090] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/8fd756] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[76/ed06fc] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
Completed at: 31-Aug-2024 11:05:36
Duration : 20m 28s
CPU hours : 1.6
Succeeded : 138
nf_cmd.sh 0000644 0000000 0000000 00000001201 14664572124 011343 0 ustar root root nextflow run /app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_parameters.yaml -w /data/nf_data/server/nf_work/43853471d153488b95144abd3af36a9d -with-report /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_report.html -with-timeline /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/43853471d153488b95144abd3af36a9d/job_dag.html -with-weblog http://localhost:4000/nf_weblog/43853471d153488b95144abd3af36a9d -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14664574437 011623 5 ustar root root nf_output/PHENOLICSDB.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014637 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 015066 0 ustar root root
nf_output/UM-NPDC.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014150 0 ustar root root
nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14664572155 013645 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016347 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 020322 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572141 015272 0 ustar root root
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14664572154 013760 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000466266 14664572154 017520 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
1 2 -27.995 0.000 0.8386 0.5727 1
2 28 8.008 0.000 0.8116 0.4964 1
3 6 -23.016 0.000 0.8118 0.6268 1
4 5 23.016 0.000 0.7623 0.6359 1
4 6 -27.995 0.000 0.7195 0.5851 1
8 9 41.026 0.000 0.7406 0.6252 1
8 15 -5.005 0.000 0.8295 0.5616 1
8 19 18.011 0.000 0.8251 0.5813 1
8 26 -77.960 0.000 0.7414 0.4546 1
9 13 -1.998 0.000 0.9057 0.6814 1
9 15 -46.032 0.000 0.8941 0.7262 1
9 17 -5.005 0.000 0.8215 0.5606 1
9 19 -23.016 0.000 0.9597 0.7944 1
9 21 -67.975 0.000 0.7205 0.5525 1
9 175 -92.083 0.000 0.7973 0.4396 1
9 177 -76.088 0.000 0.7850 0.5360 1
9 220 16.934 0.000 0.7466 0.5389 1
13 14 -23.016 0.000 0.8781 0.6904 1
13 175 -90.085 0.000 0.7455 0.4363 1
13 177 -74.090 0.000 0.7863 0.5242 1
14 19 1.998 0.000 0.9590 0.7541 1
15 17 41.027 0.000 0.7125 0.5583 1
15 19 23.016 0.000 0.9657 0.8474 1
15 26 -72.954 0.000 0.7800 0.4342 1
17 18 -1.001 0.000 0.8193 0.4927 1
17 19 -18.010 0.000 0.7899 0.5909 1
19 26 -95.970 0.000 0.7013 0.4193 1
21 22 -95.970 0.000 0.7535 0.5191 1
21 23 -113.981 0.000 0.7101 0.4628 1
21 25 -1.001 0.000 0.8249 0.4917 1
22 23 -18.011 0.000 0.8424 0.5117 1
27 28 -23.016 0.000 0.8177 0.5257 1
40 51 -18.935 0.000 0.9143 0.7550 1
40 90 -70.006 0.000 0.7711 0.3689 1
42 44 197.090 0.000 0.7639 0.4837 1
42 45 179.080 0.000 0.8759 0.6407 1
42 49 162.053 0.000 0.9630 0.8191 1
42 52 341.133 0.000 0.7557 0.5734 1
42 53 359.143 0.000 0.7045 0.4809 1
42 59 324.106 0.000 0.8172 0.6685 1
42 226 337.111 0.000 0.7628 0.6087 1
44 45 -18.010 0.000 0.8051 0.5220 1
44 49 -35.037 0.000 0.8149 0.5215 1
44 52 144.042 0.000 0.7649 0.4980 1
44 53 162.053 0.000 0.7501 0.4534 1
44 59 127.016 0.000 0.7455 0.5902 1
44 226 140.021 0.000 0.7397 0.4985 1
45 49 -17.027 0.000 0.9128 0.6529 1
45 52 162.053 0.000 0.8366 0.5629 1
45 53 180.063 0.000 0.8061 0.4447 1
45 59 145.026 0.000 0.7812 0.5672 1
45 117 173.042 0.000 0.7375 0.4912 1
45 226 158.032 0.000 0.8090 0.5848 1
46 615 -262.230 0.000 0.8378 0.7404 1
46 639 -238.230 0.000 0.8175 0.6229 1
47 60 162.053 0.000 0.7152 0.6242 1
49 52 179.080 0.000 0.8343 0.6167 1
49 53 197.090 0.000 0.7999 0.5227 1
49 59 162.053 0.000 0.8629 0.7018 1
49 116 204.048 0.000 0.7074 0.5437 1
49 117 190.069 0.000 0.7483 0.5743 1
49 226 175.058 0.000 0.8304 0.6868 1
51 90 -51.071 0.000 0.7554 0.3723 1
52 53 18.010 0.000 0.9069 0.5617 1
52 59 -17.026 0.000 0.8893 0.6825 1
52 116 24.969 0.000 0.7685 0.4902 1
52 117 10.989 0.000 0.8248 0.5877 1
52 131 24.969 0.000 0.7320 0.4740 1
52 226 -4.021 0.000 0.9013 0.6356 1
52 300 -45.037 0.000 0.7473 0.5667 1
53 59 -35.037 0.000 0.8468 0.5883 1
53 116 6.958 0.000 0.7514 0.5213 1
53 117 -7.021 0.000 0.8081 0.5419 1
53 131 6.958 0.000 0.7182 0.5017 1
53 226 -22.032 0.000 0.8727 0.5275 1
53 300 -63.047 0.000 0.7067 0.4881 1
56 57 47.984 0.000 0.7492 0.6001 1
57 58 -18.011 0.000 0.8709 0.7772 1
59 116 41.995 0.000 0.7938 0.6257 1
59 117 28.016 0.000 0.8135 0.6370 1
59 131 41.995 0.000 0.7624 0.6273 1
59 151 -90.047 0.000 0.7047 0.6934 1
59 226 13.005 0.000 0.8831 0.6523 1
59 300 -28.010 0.000 0.7892 0.6170 1
59 335 -172.053 0.000 0.7165 0.5501 1
64 217 -100.068 0.000 0.9117 0.4997 1
68 70 71.985 0.000 0.8725 0.6906 1
74 76 -15.995 0.000 0.8426 0.5089 1
74 81 -15.995 0.000 0.7431 0.4718 1
74 109 15.995 0.000 0.8599 0.3601 1
76 81 0.000 0.000 0.7781 0.4451 1
76 82 -41.974 0.000 0.8280 0.4064 1
76 101 15.995 0.000 0.8197 0.5172 1
76 110 15.995 0.000 0.8047 0.4669 1
77 78 71.985 0.000 0.7618 0.5966 1
79 221 -120.021 0.000 0.7084 0.5513 1
81 82 -41.974 0.000 0.7046 0.3343 1
82 101 57.969 0.000 0.8045 0.4724 1
82 110 57.969 0.000 0.7995 0.4174 1
82 155 68.011 0.000 0.7050 0.5718 1
84 155 13.032 0.000 0.7142 0.4292 1
88 99 46.006 0.000 0.7750 0.5512 1
88 106 46.006 0.000 0.7445 0.4023 1
93 98 43.990 0.000 0.8686 0.6638 1
93 102 194.991 0.000 0.7337 0.6344 1
94 108 -0.000 0.000 0.9484 0.7227 1
94 111 -14.016 0.000 0.9461 0.5992 1
94 123 162.053 0.000 0.8025 0.6469 1
94 129 15.995 0.000 0.8800 0.6566 1
94 153 162.053 0.000 0.7479 0.5731 1
94 183 -14.016 0.000 0.9012 0.7566 1
95 105 -0.000 0.000 0.9828 0.7919 1
98 102 151.001 0.000 0.7559 0.7333 1
99 106 -0.000 0.000 0.9330 0.4853 1
99 220 34.042 0.000 0.7062 0.4088 1
101 109 15.995 0.000 0.9249 0.6882 1
101 110 -0.000 0.000 0.9673 0.6906 1
102 104 -92.959 0.000 0.7731 0.7106 1
106 220 34.042 0.000 0.7123 0.3421 1
108 111 -14.016 0.000 0.9320 0.5411 1
108 123 162.053 0.000 0.7624 0.5168 1
108 129 15.995 0.000 0.8833 0.6965 1
108 183 -14.015 0.000 0.8662 0.6711 1
109 110 -15.995 0.000 0.9268 0.6272 1
109 198 10.042 0.000 0.7242 0.4355 1
111 139 15.995 0.000 0.8316 0.5683 1
111 161 162.053 0.000 0.7942 0.5456 1
111 183 0.000 0.000 0.8915 0.6141 1
111 186 162.053 0.000 0.7754 0.5197 1
111 243 162.053 0.000 0.7280 0.4486 1
112 197 79.957 0.000 0.8376 0.6044 1
113 147 0.000 0.000 0.9282 0.4906 1
113 148 -356.074 0.000 0.8116 0.4925 1
114 128 81.891 0.000 0.8598 0.3449 1
114 142 46.005 0.000 0.7636 0.6015 1
114 143 36.990 0.000 0.8017 0.3449 1
114 144 0.000 0.000 0.9547 0.7242 1
114 145 -301.074 0.000 0.7941 0.3652 1
114 146 116.928 0.000 0.8604 0.3794 1
114 149 -310.069 0.000 0.8504 0.5693 1
114 150 98.917 0.000 0.8380 0.3636 1
116 117 -13.979 0.000 0.7593 0.5255 1
116 131 0.000 0.000 0.9738 0.8457 1
116 226 -28.990 0.000 0.7941 0.4907 1
117 131 13.979 0.000 0.7347 0.5209 1
117 226 -15.010 0.000 0.8681 0.6268 1
117 300 -56.026 0.000 0.7231 0.5996 1
119 122 17.027 0.000 0.8543 0.6306 1
123 124 -1.003 0.000 0.8921 0.7508 1
123 125 2.015 0.000 0.7472 0.4295 1
123 126 -30.010 0.000 0.8746 0.6262 1
123 129 -146.058 0.000 0.7219 0.4535 1
123 134 -30.011 0.000 0.8854 0.7318 1
123 153 0.000 0.000 0.9194 0.8861 1
123 154 2.016 0.000 0.7590 0.3713 1
123 158 -25.980 0.000 0.7679 0.3484 1
123 161 -14.016 0.000 0.9784 0.8581 1
123 162 -17.024 0.000 0.7332 0.4712 1
123 163 -30.010 0.000 0.8646 0.6286 1
123 186 -14.016 0.000 0.9702 0.8307 1
123 191 -44.026 0.000 0.8136 0.6201 1
123 219 -44.026 0.000 0.8038 0.6893 1
123 227 -28.031 0.000 0.9234 0.7372 1
123 242 -44.026 0.000 0.8737 0.6311 1
123 243 -14.016 0.000 0.8836 0.7779 1
124 126 -29.008 0.000 0.8122 0.5608 1
124 134 -29.008 0.000 0.7921 0.7453 1
124 153 1.003 0.000 0.8206 0.7637 1
124 159 -25.981 0.000 0.7474 0.3229 1
124 161 -13.013 0.000 0.8681 0.7814 1
124 162 -16.021 0.000 0.8960 0.6701 1
124 163 -29.008 0.000 0.8024 0.5932 1
124 186 -13.013 0.000 0.8533 0.7775 1
124 191 -43.023 0.000 0.7127 0.4623 1
124 219 -43.023 0.000 0.7196 0.6867 1
124 227 -27.029 0.000 0.8270 0.7357 1
124 242 -43.023 0.000 0.7638 0.4511 1
124 243 -13.013 0.000 0.7821 0.7282 1
125 126 -32.026 0.000 0.7056 0.3664 1
125 135 -30.011 0.000 0.7640 0.3435 1
125 154 0.000 0.000 0.8611 0.3686 1
125 158 -27.995 0.000 0.8381 0.3277 1
125 159 -28.999 0.000 0.7638 0.3110 1
125 161 -16.031 0.000 0.7267 0.3865 1
125 186 -16.031 0.000 0.7092 0.3626 1
126 134 -0.000 0.000 0.9221 0.6460 1
126 135 2.015 0.000 0.7598 0.4475 1
126 153 30.011 0.000 0.7924 0.5964 1
126 154 32.026 0.000 0.7545 0.3422 1
126 158 4.031 0.000 0.7688 0.3455 1
126 161 15.995 0.000 0.9148 0.6219 1
126 162 12.986 0.000 0.7123 0.4588 1
126 163 0.000 0.000 0.7838 0.5029 1
126 186 15.995 0.000 0.9062 0.6208 1
126 191 -14.016 0.000 0.8473 0.6103 1
126 219 -14.015 0.000 0.8963 0.6151 1
126 227 1.979 0.000 0.7666 0.5425 1
126 235 -14.016 0.000 0.7398 0.5769 1
126 242 -14.016 0.000 0.7206 0.4995 1
126 243 15.995 0.000 0.8085 0.5690 1
128 143 -44.901 0.000 0.9169 0.5156 1
128 144 -81.890 0.000 0.8448 0.3326 1
128 145 -382.964 0.000 0.8833 0.3683 1
128 146 35.037 0.000 0.9728 0.6628 1
128 150 17.027 0.000 0.9452 0.6607 1
129 139 -14.016 0.000 0.8756 0.5762 1
130 133 -14.016 0.000 0.9103 0.7146 1
130 153 -28.031 0.000 0.7488 0.6213 1
130 185 -14.016 0.000 0.9017 0.7712 1
130 190 0.000 0.000 0.9628 0.8726 1
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nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016445 0 ustar root root
nf_output/SUMNER.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014116 0 ustar root root
nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572141 021534 0 ustar root root
nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 017500 0 ustar root root
nf_output/MASSBANKEU.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014536 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 013617 0 ustar root root
nf_output/MSNLIB-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572142 015333 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 020262 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016415 0 ustar root root
nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016156 0 ustar root root
nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016506 0 ustar root root
nf_output/GNPS-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014545 0 ustar root root
nf_output/MIADB.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 013721 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016606 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014774 0 ustar root root
nf_output/filesummary/ 0000755 0000000 0000000 00000000000 14664572140 014145 5 ustar root root nf_output/filesummary/summaryresult.tsv 0000644 0000000 0000000 00000000001 14664572140 017626 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 017101 0 ustar root root
nf_output/library/ 0000755 0000000 0000000 00000000000 14664574437 013267 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00000776072 14664574437 021156 0 ustar root root SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi
CCMSLIB00004720842 462 spectra_filtered.mgf MONA.mgf 0.998567 35860000.0 0 305069.0 9 97.0528 221.081 1 temp/spectra_filtered.mgf462 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00004720842 508 spectra_filtered.mgf MONA.mgf 0.998483 19350000.0 0 305069.0 9 97.0528 221.081 1 temp/spectra_filtered.mgf508 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00004720842 351 spectra_filtered.mgf MONA.mgf 0.997876 3540600.0 0 305069.0 9 97.0528 221.081 1 temp/spectra_filtered.mgf351 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00005768453 334 spectra_filtered.mgf MASSBANK.mgf 0.99588 22788900.0 0 47320.4 6 14.0146 282.149 1 temp/spectra_filtered.mgf334 1 Massbank:NA002903 (-)-Nuciferine|Nuciferine|(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline ESI Hybrid FT Isolated Massbank Massbank M+H 296.164 0.0 1 475-83-2 N/A CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC 1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 N/A 3 Positive MASSBANK 296.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H21NO2 ORJVQPIHKOARKV-OAHLLOKOSA-N ORJVQPIHKOARKV N/A N/A N/A Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768453
CCMSLIB00005761602 555 spectra_filtered.mgf MASSBANK.mgf 0.995327 11481000.0 0 0.639907 12 0.000183105 286.144 1 temp/spectra_filtered.mgf555 1 Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1 94-62-2 N/A O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 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 3 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761602
CCMSLIB00010106258 378 spectra_filtered.mgf BERKELEY-LAB.mgf 0.993382 58349200.0 0 141631.0 7 45.0577 363.192 1 temp/spectra_filtered.mgf378 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00004706102 59 spectra_filtered.mgf MONA.mgf 0.991533 29635900.0 0 310325.0 8 162.053 360.15 1 temp/spectra_filtered.mgf59 1 Melezitose N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF015039 [M+NH4]+ 522.203 0.0 1 N/A N/A OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 N/A 3 positive MONA 522.203 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O16 QWIZNVHXZXRPDR-WSCXOGSTSA-N QWIZNVHXZXRPDR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004706102
CCMSLIB00004719836 206 spectra_filtered.mgf MONA.mgf 0.991504 39385000.0 0 2.72585 14 0.000793457 291.087 1 temp/spectra_filtered.mgf206 1 Catechin N/A ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002052 [M+H]+ 291.086 0.0 1 N/A N/A Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 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 3 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719836
CCMSLIB00004684185 156 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.988831 5859300.0 0 1.11722 9 0.000396729 355.102 1 temp/spectra_filtered.mgf156 1 Chlorogenic acid LC-ESI Orbitrap Isolated Gleixner Carsten Simon M+H 355.102 354.095 1 327-97-9 1794427 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)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 3 Positive GNPS-LIBRARY 355.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H18O9 CWVRJTMFETXNAD-UHFFFAOYSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684185
CCMSLIB00010106258 398 spectra_filtered.mgf BERKELEY-LAB.mgf 0.98733 2492300.0 0 147967.0 6 47.0733 365.207 1 temp/spectra_filtered.mgf398 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00012447737 360 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.987162 77450500.0 0 462886.0 7 262.09 304.118 1 temp/spectra_filtered.mgf360 1 Sibiricose A6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 566.208 548.174 1 N/A N/A COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N 1 Positive MSNLIB-POSITIVE 566.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N WTCVROXOIQEIRC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447737
CCMSLIB00010106793 372 spectra_filtered.mgf BERKELEY-LAB.mgf 0.986752 7562800.0 0 21593.2 6 7.04239 333.181 1 temp/spectra_filtered.mgf372 1 """(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 326.139 0.0 1 N/A N/A COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC """InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+""" N/A 3 Positive BERKELEY-LAB 326.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H19NO4 GCBFLLRSFHXBHN-UHFFFAOYSA-N GCBFLLRSFHXBHN Organic oxygen compounds Organooxygen compounds Carbonyl compounds Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106793
CCMSLIB00003138466 49 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.985903 12909300.0 0 521913.0 11 179.08 522.203 1 temp/spectra_filtered.mgf49 1 Spectral Match to 4-O-.beta.-Galactopyranosyl-D-mannopyranose from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 343.123 342.116 1 20869276 N/A C(C1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2C(O[C@@H]([C@@H](C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8+,9-,10+,11-,12-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 343.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-TUTXPGRXSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138466
CCMSLIB00010106258 467 spectra_filtered.mgf BERKELEY-LAB.mgf 0.984531 19702100.0 0 468506.0 6 149.048 467.182 1 temp/spectra_filtered.mgf467 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00012335082 41 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.984293 27165000.0 0 2.47866 8 0.00050354 203.15 1 temp/spectra_filtered.mgf41 1 N,N-dimethylarginine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 203.15 202.143 1 N/A N/A CN(C)C(N)=NCCC[C@H](N)C(=O)O InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 YDGMGEXADBMOMJ-LURJTMIESA-N 1 Positive MSNLIB-POSITIVE 203.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N YDGMGEXADBMOMJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012335082
CCMSLIB00012060262 233 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.983845 6193600.0 0 2.03346 16 0.000671387 330.171 1 temp/spectra_filtered.mgf233 1 Reticuline LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H 330.17 0.0 0 485-19-8 439653 CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 3 Positive GNPS-LIBRARY 330.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO4 BHLYRWXGMIUIHG-UHFFFAOYSA-N BHLYRWXGMIUIHG Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012060262
CCMSLIB00010110932 416 spectra_filtered.mgf BERKELEY-LAB.mgf 0.983003 12404900.0 0 387688.0 8 81.0582 290.139 1 temp/spectra_filtered.mgf416 1 """3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.081 0.0 1 N/A N/A COc1ccc(C=CC(=O)O)cc1OC """InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+""" N/A 3 Positive BERKELEY-LAB 209.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O4 HJBWJAPEBGSQPR-UHFFFAOYSA-N HJBWJAPEBGSQPR 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:CCMSLIB00010110932
CCMSLIB00003137628 132 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.982914 43531000.0 0 2.45513 7 0.00050354 205.098 1 temp/spectra_filtered.mgf132 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Jeffrey McLean, Xuesong He Data deposited by aedlund M+H 205.097 204.09 1 73223 N/A C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137628
CCMSLIB00012445959 222 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.982606 3860000.0 0 465037.0 9 180.063 207.138 1 temp/spectra_filtered.mgf222 1 3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 387.201 386.194 1 N/A N/A CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,19-/m1/s1 SWYRVCGNMNAFEK-CLCVOTHJSA-N 1 Positive MSNLIB-POSITIVE 387.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H30O8 SWYRVCGNMNAFEK-CLCVOTHJSA-N SWYRVCGNMNAFEK Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Apocarotenoids Megastigmanes Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012445959
CCMSLIB00010103189 606 spectra_filtered.mgf BERKELEY-LAB.mgf 0.981796 23024500.0 0 288770.0 8 211.266 520.34 1 temp/spectra_filtered.mgf606 1 Sphingomyelin (d18:1/18:0) CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 731.606 0.0 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC """InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1""" N/A 3 Positive BERKELEY-LAB 731.606 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LKQLRGMMMAHREN-YJFXYUILSA-O LKQLRGMMMAHREN Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00010110932 371 spectra_filtered.mgf BERKELEY-LAB.mgf 0.981794 37269400.0 0 378048.0 9 79.0426 288.124 1 temp/spectra_filtered.mgf371 1 """3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.081 0.0 1 N/A N/A COc1ccc(C=CC(=O)O)cc1OC """InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+""" N/A 3 Positive BERKELEY-LAB 209.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O4 HJBWJAPEBGSQPR-UHFFFAOYSA-N HJBWJAPEBGSQPR 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:CCMSLIB00010110932
CCMSLIB00012445747 406 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.980689 196507000.0 0 597748.0 8 428.152 288.124 1 temp/spectra_filtered.mgf406 1 NCGC00384692-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 716.276 698.242 1 N/A N/A COc1c(OC)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC3C4C=COC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4C4(CO)OC34)[C@@H]2O)cc1 InChI=1S/C32H42O17/c1-13-21(36)27(46-19(35)7-5-14-4-6-16(41-2)17(10-14)42-3)25(40)31(44-13)47-26-15-8-9-43-29(20(15)32(12-34)28(26)49-32)48-30-24(39)23(38)22(37)18(11-33)45-30/h4-10,13,15,18,20-31,33-34,36-40H,11-12H2,1-3H3/b7-5+/t13-,15?,18+,20?,21-,22+,23-,24+,25+,26?,27+,28?,29?,30-,31-,32?/m0/s1 ATVXWIBQUWJBAT-USTGJSRQSA-N 1 Positive MSNLIB-POSITIVE 716.276 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H42O17 ATVXWIBQUWJBAT-USTGJSRQSA-N ATVXWIBQUWJBAT Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012445747
CCMSLIB00010110932 501 spectra_filtered.mgf BERKELEY-LAB.mgf 0.979989 5372000.0 0 378047.0 9 79.0425 288.124 1 temp/spectra_filtered.mgf501 1 """3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.081 0.0 1 N/A N/A COc1ccc(C=CC(=O)O)cc1OC """InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+""" N/A 3 Positive BERKELEY-LAB 209.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O4 HJBWJAPEBGSQPR-UHFFFAOYSA-N HJBWJAPEBGSQPR 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:CCMSLIB00010110932
CCMSLIB00006121557 46 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.977899 26381100.0 0 0.827643 10 0.000213623 258.11 1 temp/spectra_filtered.mgf46 1 L-alpha-Glycerylphosphorylcholine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 258.11 0.0 1 N/A C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 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 1 Positive BIRMINGHAM-UHPLC-MS-POS 258.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121557
CCMSLIB00003136543 789 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.977086 49208700.0 0 35633.8 6 28.0295 758.57 1 temp/spectra_filtered.mgf789 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.599 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136543
CCMSLIB00010103189 594 spectra_filtered.mgf BERKELEY-LAB.mgf 0.976975 4683300.0 0 291525.0 8 213.281 518.325 1 temp/spectra_filtered.mgf594 1 Sphingomyelin (d18:1/18:0) CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 731.606 0.0 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC """InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1""" N/A 3 Positive BERKELEY-LAB 731.606 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LKQLRGMMMAHREN-YJFXYUILSA-O LKQLRGMMMAHREN Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189
CCMSLIB00004720842 535 spectra_filtered.mgf MONA.mgf 0.975429 2729000.0 0 305069.0 8 97.0529 221.081 1 temp/spectra_filtered.mgf535 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00003137017 757 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.975046 96810900.0 0 69852.6 6 50.9637 780.554 1 temp/spectra_filtered.mgf757 1 Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 729.59 728.583 1 108392105 N/A CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 729.59 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A NBEADXWAAWCCDG-QDDWGVBQSA-N NBEADXWAAWCCDG Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137017
CCMSLIB00005722482 337 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.974384 34412400.0 0 0.58288 9 0.000183105 314.139 1 temp/spectra_filtered.mgf337 1 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 314.139 313.132 1 N/A N/A COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722482
CCMSLIB00003137788 788 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.974338 2801600.0 0 1330.59 7 1.01202 759.573 1 temp/spectra_filtered.mgf788 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 760.585 759.578 1 59491622 N/A CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 760.585 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137788
CCMSLIB00004720842 386 spectra_filtered.mgf MONA.mgf 0.973917 84800000.0 0 305069.0 8 97.0529 221.081 1 temp/spectra_filtered.mgf386 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00003140032 615 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.973817 5124400.0 0 48357.1 11 24.0015 520.341 1 temp/spectra_filtered.mgf615 1 Spectral Match to Lyso-PC(16:0) from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 496.339 495.332 1 17364168 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 496.339 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A ASWBNKHCZGQVJV-HSZRJFAPSA-N ASWBNKHCZGQVJV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140032
CCMSLIB00004720842 445 spectra_filtered.mgf MONA.mgf 0.973791 1249000000.0 0 305070.0 8 97.053 221.081 1 temp/spectra_filtered.mgf445 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00005766805 519 spectra_filtered.mgf MASSBANK.mgf 0.973185 4372400.0 0 92722.8 9 28.0306 274.274 1 temp/spectra_filtered.mgf519 1 Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 N/A CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 N/A 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766805
CCMSLIB00010110411 356 spectra_filtered.mgf BERKELEY-LAB.mgf 0.971912 6809300.0 0 158881.0 7 64.0499 467.182 1 temp/spectra_filtered.mgf356 1 """(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.132 0.0 1 N/A N/A COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 """InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+""" N/A 3 Positive BERKELEY-LAB 403.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22N2O5S VUGRMQHRMVCMQQ-UHFFFAOYSA-N VUGRMQHRMVCMQQ Benzenoids Benzene and substituted derivatives N-phenylthioureas Phenylpropanoids (C6-C3) Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110411
CCMSLIB00004720841 387 spectra_filtered.mgf MONA.mgf 0.971754 457519000.0 0 0.575561 7 0.000183105 318.134 1 temp/spectra_filtered.mgf387 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00004720840 427 spectra_filtered.mgf MONA.mgf 0.971734 2992800.0 0 87886.9 8 27.9598 346.094 1 temp/spectra_filtered.mgf427 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00004720841 452 spectra_filtered.mgf MONA.mgf 0.971726 7631750000.0 0 0.575561 7 0.000183105 318.134 1 temp/spectra_filtered.mgf452 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00004720841 534 spectra_filtered.mgf MONA.mgf 0.97046 18116600.0 0 0.28778 7 9.15527e-05 318.134 1 temp/spectra_filtered.mgf534 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00012448585 146 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.970287 3295900.0 0 495617.0 6 333.179 339.071 1 temp/spectra_filtered.mgf146 1 Saccatoside ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 672.25 654.216 1 N/A N/A C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O InChI=1S/C30H38O16/c1-12-19(35)22(38)25(43-17(34)7-4-13-2-5-14(33)6-3-13)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-23(39)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1 XIPQZLUSSJDAIC-UYESFEPRSA-N 1 Positive MSNLIB-POSITIVE 672.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H38O16 XIPQZLUSSJDAIC-UYESFEPRSA-N XIPQZLUSSJDAIC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448585
CCMSLIB00004700079 300 spectra_filtered.mgf MONA.mgf 0.970123 1501000.0 0 101866.0 10 44.0251 388.161 1 temp/spectra_filtered.mgf300 1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF009016 [M+NH4]+ 432.186 0.0 1 N/A N/A Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O InChI=1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1 N/A 3 positive MONA 432.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H26O10 VJVGTGQETNCOEX-LQDZTQBFSA-N VJVGTGQETNCOEX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Menthane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004700079
CCMSLIB00012447737 408 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.969968 4728400.0 0 462886.0 7 262.09 304.118 1 temp/spectra_filtered.mgf408 1 Sibiricose A6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 566.208 548.174 1 N/A N/A COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N 1 Positive MSNLIB-POSITIVE 566.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N WTCVROXOIQEIRC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447737
CCMSLIB00004720841 511 spectra_filtered.mgf MONA.mgf 0.969703 101423000.0 0 0.28778 7 9.15527e-05 318.134 1 temp/spectra_filtered.mgf511 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00004720841 400 spectra_filtered.mgf MONA.mgf 0.968293 10167500.0 0 6336.64 7 2.0159 320.15 1 temp/spectra_filtered.mgf400 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00004720841 463 spectra_filtered.mgf MONA.mgf 0.96828 177915000.0 0 6335.97 7 2.01569 320.15 1 temp/spectra_filtered.mgf463 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00012294315 154 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.967859 2381700.0 0 150917.0 6 52.9926 298.144 1 temp/spectra_filtered.mgf154 1 PF-9366 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 351.137 350.13 1 N/A N/A CN(C)CCc1nnc2cc(-c3ccccc3)c3c(ccc(Cl)c3)n12 InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3 LYLASWLQCMKZAT-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 351.137 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H19ClN4 LYLASWLQCMKZAT-UHFFFAOYSA-N LYLASWLQCMKZAT Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines Tyrosine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012294315
CCMSLIB00012359145 42 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.966504 12684300.0 0 404565.0 6 197.09 684.256 1 temp/spectra_filtered.mgf42 1 Manninotriose ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 487.166 504.169 1 N/A N/A O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1 FZWBNHMXJMCXLU-YRBKNLIBSA-N 1 Positive MSNLIB-POSITIVE 487.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O16 FZWBNHMXJMCXLU-YRBKNLIBSA-N FZWBNHMXJMCXLU Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012359145
CCMSLIB00004720841 352 spectra_filtered.mgf MONA.mgf 0.966173 20161900.0 0 50277.8 6 15.9951 334.129 1 temp/spectra_filtered.mgf352 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00012448585 128 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.965577 4904600.0 0 443498.0 6 298.141 374.109 1 temp/spectra_filtered.mgf128 1 Saccatoside ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 672.25 654.216 1 N/A N/A C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O InChI=1S/C30H38O16/c1-12-19(35)22(38)25(43-17(34)7-4-13-2-5-14(33)6-3-13)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-23(39)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1 XIPQZLUSSJDAIC-UYESFEPRSA-N 1 Positive MSNLIB-POSITIVE 672.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H38O16 XIPQZLUSSJDAIC-UYESFEPRSA-N XIPQZLUSSJDAIC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448585
CCMSLIB00003139970 608 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.964801 6509700.0 0 149732.0 12 46.0069 353.269 1 temp/spectra_filtered.mgf608 1 Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 307.262 306.256 1 20590323 N/A CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15- N/A 3 Positive GNPS-NIST14-MATCHES 307.262 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O2 UNSRRHDPHVZAHH-YOILPLPUSA-N UNSRRHDPHVZAHH Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139970
CCMSLIB00003137788 731 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.96232 4009400.0 0 30223.9 7 22.9879 783.573 1 temp/spectra_filtered.mgf731 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 760.585 759.578 1 59491622 N/A CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 760.585 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137788
CCMSLIB00010122956 631 spectra_filtered.mgf BERKELEY-LAB.mgf 0.96212 24254000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf631 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00012344200 53 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.961768 4427700.0 0 524866.0 8 359.142 325.113 1 temp/spectra_filtered.mgf53 1 Stachyose ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 684.256 666.222 1 N/A N/A OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N 1 Positive MSNLIB-POSITIVE 684.256 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H42O21 UQZIYBXSHAGNOE-XNSRJBNMSA-N UQZIYBXSHAGNOE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344200
CCMSLIB00010122956 660 spectra_filtered.mgf BERKELEY-LAB.mgf 0.96168 153400000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf660 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00010122956 680 spectra_filtered.mgf BERKELEY-LAB.mgf 0.961633 52170000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf680 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00003139970 590 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.960558 2659400.0 0 149732.0 12 46.0069 353.269 1 temp/spectra_filtered.mgf590 1 Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 307.262 306.256 1 20590323 N/A CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15- N/A 3 Positive GNPS-NIST14-MATCHES 307.262 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O2 UNSRRHDPHVZAHH-YOILPLPUSA-N UNSRRHDPHVZAHH Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139970
CCMSLIB00010122956 667 spectra_filtered.mgf BERKELEY-LAB.mgf 0.959926 116670000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf667 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00003137839 639 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.958658 2612300.0 0 53453.6 10 28.0295 496.341 1 temp/spectra_filtered.mgf639 1 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H 524.37 0.0 1 19420576 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 524.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137839
CCMSLIB00006113011 51 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.956976 1644500.0 0 0.467636 7 0.00012207 261.037 1 temp/spectra_filtered.mgf51 1 Cori ester (alpha-anomer) - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 261.037 0.0 1 N/A C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 261.037 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13O9P HXXFSFRBOHSIMQ-VFUOTHLCSA-N HXXFSFRBOHSIMQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113011
CCMSLIB00010102268 347 spectra_filtered.mgf BERKELEY-LAB.mgf 0.956791 1449000.0 0 3.06345 10 0.000701904 229.123 1 temp/spectra_filtered.mgf347 1 abscisic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-2H2O+H 229.122 264.136 1 N/A N/A CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(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 3 Positive BERKELEY-LAB 229.122 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O4 JLIDBLDQVAYHNE-YKALOCIXSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102268
CCMSLIB00005436078 279 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.956613 14264900.0 0 16.8449 6 0.0045166 268.134 1 temp/spectra_filtered.mgf279 1 Asimilobine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 268.129 0.0 1 3 Positive GNPS-LIBRARY 268.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436078
CCMSLIB00003136237 188 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.956027 26402500.0 0 0.632325 13 0.000366211 579.15 1 temp/spectra_filtered.mgf188 1 Spectral Match to Procyanidin B2 from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 579.15 578.142 1 15514064 N/A C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 579.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H26O12 XFZJEEAOWLFHDH-NFJBMHMQSA-N XFZJEEAOWLFHDH Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Proanthocyanins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136237
CCMSLIB00010122956 868 spectra_filtered.mgf BERKELEY-LAB.mgf 0.955838 12755000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf868 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00005724962 202 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.955722 102200000.0 0 0.95986 11 0.000274658 286.144 1 temp/spectra_filtered.mgf202 1 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M+H 286.144 285.137 1 N/A N/A COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 N/A 1 Positive GNPS-LIBRARY 286.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO3 LVVKXRQZSRUVPY-UHFFFAOYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724962
CCMSLIB00005436045 190 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.954755 5582400.0 0 48981.3 12 14.0157 272.128 1 temp/spectra_filtered.mgf190 1 Coclaurine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 286.144 285.137 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 3 Positive GNPS-LIBRARY 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVVKXRQZSRUVPY-HNNXBMFYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436045
CCMSLIB00006112954 45 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.954748 1369300.0 0 472286.0 10 162.053 505.177 1 temp/spectra_filtered.mgf45 1 beta-Lactose - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 343.124 0.0 1 N/A C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 343.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112954
CCMSLIB00010122956 640 spectra_filtered.mgf BERKELEY-LAB.mgf 0.95438 1819000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf640 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00005436045 270 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.953892 67868000.0 0 0.639907 12 0.000183105 286.144 1 temp/spectra_filtered.mgf270 1 Coclaurine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 286.144 285.137 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 3 Positive GNPS-LIBRARY 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVVKXRQZSRUVPY-HNNXBMFYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436045
CCMSLIB00012448942 40 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.950988 5610600.0 0 162541.0 6 46.9894 242.103 1 temp/spectra_filtered.mgf40 1 Dianthoside ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 289.092 288.085 1 N/A N/A Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1 YGSIRXHFAUFUEJ-GPTQDWHKSA-N 1 Positive MSNLIB-POSITIVE 289.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H16O8 YGSIRXHFAUFUEJ-GPTQDWHKSA-N YGSIRXHFAUFUEJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012448942
CCMSLIB00004697065 654 spectra_filtered.mgf MONA.mgf 0.950973 13220000.0 0 1.63337 9 0.000411987 252.232 1 temp/spectra_filtered.mgf654 1 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006002 [M+H]+ 252.232 0.0 1 N/A N/A CCCCCCC/C=C/C=C/C(O)=NCC(C)C InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ N/A 3 positive MONA 252.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H29NO BBRMJCAPNGJKEM-AQASXUMVSA-N BBRMJCAPNGJKEM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols|Hydrocarbons Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004697065
CCMSLIB00005436047 243 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.948365 440000000.0 0 42707.9 12 14.0164 314.176 1 temp/spectra_filtered.mgf243 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00006439446 130 spectra_filtered.mgf BMDMS-NP.mgf 0.948173 8217000.0 0 31.2892 9 0.0085144 272.129 1 temp/spectra_filtered.mgf130 1 Higenamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 272.12 271.121 1 N/A N/A OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 N/A 1 Positive BMDMS-NP 272.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO3 WZRCQWQRFZITDX-UHFFFAOYSA-N WZRCQWQRFZITDX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006439446
CCMSLIB00006409894 517 spectra_filtered.mgf BMDMS-NP.mgf 0.948111 14212000.0 0 13.2741 10 0.00378418 285.076 1 temp/spectra_filtered.mgf517 1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 285.08 284.068 1 N/A N/A O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(O)=CC3 InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 N/A 1 Positive BMDMS-NP 285.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H12O5 JPMYFOBNRRGFNO-UHFFFAOYSA-N JPMYFOBNRRGFNO Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006409894
CCMSLIB00004720840 424 spectra_filtered.mgf MONA.mgf 0.947025 2112200.0 0 84742.6 7 26.9595 345.094 1 temp/spectra_filtered.mgf424 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00010119044 597 spectra_filtered.mgf BERKELEY-LAB.mgf 0.946771 11333000.0 0 49165.9 8 14.016 299.092 1 temp/spectra_filtered.mgf597 1 acacetin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 285.076 0.0 1 N/A N/A COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 """InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3""" N/A 3 Positive BERKELEY-LAB 285.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H12O5 DANYIYRPLHHOCZ-UHFFFAOYSA-N DANYIYRPLHHOCZ Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119044
CCMSLIB00005722482 239 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.946482 39927000.0 0 146334.0 6 45.9691 360.108 1 temp/spectra_filtered.mgf239 1 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 314.139 313.132 1 N/A N/A COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722482
CCMSLIB00006439439 201 spectra_filtered.mgf BMDMS-NP.mgf 0.946062 1543500.0 0 158.28 9 0.0426025 269.117 1 temp/spectra_filtered.mgf201 1 sophocarpine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 269.16 246.173 1 N/A N/A O=C1C=CCC2N1CC3CCCN4CCCC2C43 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2 N/A 1 Positive BMDMS-NP 269.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22N2O AAGFPTSOPGCENQ-UHFFFAOYSA-N AAGFPTSOPGCENQ Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Lysine alkaloids Quinolizidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006439439
CCMSLIB00012296728 158 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.94381 13218200.0 0 101306.0 6 30.0006 326.14 1 temp/spectra_filtered.mgf158 1 PJ34 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 296.139 295.132 1 N/A N/A CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12 InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22) UYJZZVDLGDDTCL-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 296.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17N3O2 UYJZZVDLGDDTCL-UHFFFAOYSA-N UYJZZVDLGDDTCL Organoheterocyclic compounds Quinolines and derivatives Benzoquinolines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012296728
CCMSLIB00000577949 82 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.943155 34635000.0 0 1324050.0 6 204.023 358.113 1 temp/spectra_filtered.mgf82 1 DOPAMINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 154.09 153.079 0 62-31-7 681 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 N/A 1 Positive GNPS-EMBL-MCF 154.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N VYFYYTLLBUKUHU Benzenoids Phenols Benzenediols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577949
CCMSLIB00012344200 52 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.942893 1528600.0 0 498545.0 8 341.132 343.124 1 temp/spectra_filtered.mgf52 1 Stachyose ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 684.256 666.222 1 N/A N/A OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 UQZIYBXSHAGNOE-XNSRJBNMSA-N 1 Positive MSNLIB-POSITIVE 684.256 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H42O21 UQZIYBXSHAGNOE-XNSRJBNMSA-N UQZIYBXSHAGNOE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012344200
CCMSLIB00003136253 753 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.942362 3818000.0 0 796152.0 6 125.122 282.28 1 temp/spectra_filtered.mgf753 1 Spectral Match to .beta.-Citronellol from NIST14 ESI qTof Isolated Data from Piel Data deposited by eriche M+H 157.158 156.151 1 106229 N/A CC(CCC=C(C)C)CCO InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 N/A 3 Positive GNPS-NIST14-MATCHES 157.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H20O QMVPMAAFGQKVCJ-UHFFFAOYSA-N QMVPMAAFGQKVCJ Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Acyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136253
CCMSLIB00005723046 365 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.941574 2378700.0 0 146569.0 7 45.0209 262.144 1 temp/spectra_filtered.mgf365 1 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 307.165 306.158 1 N/A N/A COC1=C(O)C=CC(\\C=C\\C(=O)NCCCCNC(C)=O)=C1 InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 307.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N ZVMGKOAHBAIHLO Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723046
CCMSLIB00010122956 646 spectra_filtered.mgf BERKELEY-LAB.mgf 0.941517 57300000.0 0 1.93342 7 0.000396729 205.195 1 temp/spectra_filtered.mgf646 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00010012048 231 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.939945 1789700.0 0 216052.0 8 132.042 743.203 1 temp/spectra_filtered.mgf231 1 Rutin LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 611.161 610.153 1 153-18-4 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O 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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N 3 Positive GNPS-LIBRARY 611.161 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012048
CCMSLIB00004700154 151 spectra_filtered.mgf MONA.mgf 0.93989 3060000.0 0 1.83025 13 0.000823975 450.198 1 temp/spectra_filtered.mgf151 1 (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF009091 [M+NH4]+ 450.197 0.0 1 N/A N/A OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C19H28O11/c20-7-12-13(23)14(24)15(30-18-16(25)19(26,8-21)9-28-18)17(29-12)27-6-5-10-1-3-11(22)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1 N/A 3 positive MONA 450.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O11 WWVATHTYIDDAQF-DERWZFJFSA-N WWVATHTYIDDAQF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004700154
CCMSLIB00012439423 249 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.93977 4273100.0 0 221857.0 8 132.042 727.208 1 temp/spectra_filtered.mgf249 1 17353-03-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 595.166 594.158 1 N/A N/A C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 ZEJXENDZTYVXDP-CSJHBIPPSA-N 1 Positive MSNLIB-POSITIVE 595.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O15 ZEJXENDZTYVXDP-CSJHBIPPSA-N ZEJXENDZTYVXDP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012439423
CCMSLIB00011428096 505 spectra_filtered.mgf LEAFBOT.mgf 0.939493 25922000.0 0 1138460.0 6 362.184 680.318 1 temp/spectra_filtered.mgf505 1 PIPERLONGUMINE ESI Orbitrap Commercial Cech Vicky Anderson M+H 318.134 317.126 1 20069-09-04 N/A COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3""" N/A 1 Positive LEAFBOT 318.134 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011428096
CCMSLIB00003137017 820 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.937547 3109100.0 0 69852.5 6 50.9637 780.554 1 temp/spectra_filtered.mgf820 1 Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 729.59 728.583 1 108392105 N/A CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 729.59 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A NBEADXWAAWCCDG-QDDWGVBQSA-N NBEADXWAAWCCDG Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137017
CCMSLIB00010105222 140 spectra_filtered.mgf BERKELEY-LAB.mgf 0.937538 13405900.0 0 95268.7 8 26.0156 247.06 1 temp/spectra_filtered.mgf140 1 naringenin CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 N/A N/A O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """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""" N/A 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105222
CCMSLIB00011906145 152 spectra_filtered.mgf TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0.937481 49399000.0 0 359316.0 6 70.0899 265.155 1 temp/spectra_filtered.mgf152 1 Ferulic acid ESI Orbitrap Isolated Daniel Petras """Christian Geibel, Giovanni Andrea Vitale""" M+H 195.065 194.058 1 N/A N/A COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) N/A 1 Positive TUEBINGEN-NATURAL-PRODUCT-COLLECTION 195.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS 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:CCMSLIB00011906145
CCMSLIB00010110861 99 spectra_filtered.mgf BERKELEY-LAB.mgf 0.936357 14576300.0 0 156736.0 6 31.9901 236.092 1 temp/spectra_filtered.mgf99 1 Indole-3-butyric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 204.102 0.0 1 N/A N/A O=C(O)CCCc1c[nH]c2ccccc12 """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 3 Positive BERKELEY-LAB 204.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110861
CCMSLIB00004702150 131 spectra_filtered.mgf MONA.mgf 0.936346 2341700.0 0 0.959205 9 0.000305176 318.155 1 temp/spectra_filtered.mgf131 1 Salidroside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF011087 [M+NH4]+ 318.155 0.0 1 N/A N/A OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 N/A 3 positive MONA 318.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20O7 ILRCGYURZSFMEG-RKQHYHRCSA-N ILRCGYURZSFMEG Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702150
CCMSLIB00005436045 266 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.935882 21220000.0 0 48982.0 11 14.0159 300.16 1 temp/spectra_filtered.mgf266 1 Coclaurine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 286.144 285.137 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 3 Positive GNPS-LIBRARY 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 LVVKXRQZSRUVPY-HNNXBMFYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436045
CCMSLIB00012447737 396 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.935855 102639000.0 0 487575.0 7 276.069 290.139 1 temp/spectra_filtered.mgf396 1 Sibiricose A6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 566.208 548.174 1 N/A N/A COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N 1 Positive MSNLIB-POSITIVE 566.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N WTCVROXOIQEIRC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447737
CCMSLIB00005724962 200 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.93475 2909300.0 0 279428.0 10 79.9567 366.101 1 temp/spectra_filtered.mgf200 1 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M+H 286.144 285.137 1 N/A N/A COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 N/A 1 Positive GNPS-LIBRARY 286.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO3 LVVKXRQZSRUVPY-UHFFFAOYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724962
CCMSLIB00010106258 458 spectra_filtered.mgf BERKELEY-LAB.mgf 0.934674 20382300.0 0 37605.2 7 11.9635 306.171 1 temp/spectra_filtered.mgf458 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00006683629 115 spectra_filtered.mgf MONA.mgf 0.933371 5360000.0 0 1.80234 9 0.000396729 220.118 1 temp/spectra_filtered.mgf115 1 PANTOTHENIC ACID ESI qTof isolated MoNA MoNA:MoNA033114 M+H 220.118 0.0 1 N/A N/A CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O """InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)""" N/A 3 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N GHOKWGTUZJEAQD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683629
CCMSLIB00005722482 339 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.93323 14593000.0 0 95533.1 7 30.0107 344.15 1 temp/spectra_filtered.mgf339 1 NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M+H]+ 314.139 313.132 1 N/A N/A COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722482
CCMSLIB00006124013 649 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.933158 5760000.0 0 1.93342 9 0.000396729 205.195 1 temp/spectra_filtered.mgf649 1 (.+/-.)-trans-Nerolidol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 N/A CC(=CCC/C(=C/CCC(C)(C=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/b14-11+ N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124013
CCMSLIB00012447737 369 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.932911 11245500.0 0 462885.0 6 262.089 304.119 1 temp/spectra_filtered.mgf369 1 Sibiricose A6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 566.208 548.174 1 N/A N/A COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N 1 Positive MSNLIB-POSITIVE 566.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N WTCVROXOIQEIRC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447737
CCMSLIB00012320438 133 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.932097 1695200.0 0 51506.7 9 14.0164 286.144 1 temp/spectra_filtered.mgf133 1 Higenamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 272.128 271.121 1 N/A N/A Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 WZRCQWQRFZITDX-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 272.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO3 WZRCQWQRFZITDX-UHFFFAOYSA-N WZRCQWQRFZITDX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320438
CCMSLIB00004708348 150 spectra_filtered.mgf MONA.mgf 0.931531 2178400.0 0 88272.8 6 28.9639 357.082 1 temp/spectra_filtered.mgf150 1 (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF017285 [M+H]+ 328.118 0.0 1 N/A N/A O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)/C=C\c1ccc(O)cc1 InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5-/t16-/m0/s1 N/A 3 positive MONA 328.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H17NO5 LEEDEKWKJVUWGA-AVFOEOQDSA-N LEEDEKWKJVUWGA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004708348
CCMSLIB00003139684 618 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.931461 1628000.0 0 73128.1 7 16.0304 203.18 1 temp/spectra_filtered.mgf618 1 Spectral Match to Methyl hexadecanoate from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik 219.2 219.21 0.0 1 112390 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 219.21 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139684
CCMSLIB00004702150 116 spectra_filtered.mgf MONA.mgf 0.931135 4873200.0 0 0.959205 8 0.000305176 318.155 1 temp/spectra_filtered.mgf116 1 Salidroside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF011087 [M+NH4]+ 318.155 0.0 1 N/A N/A OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 N/A 3 positive MONA 318.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H20O7 ILRCGYURZSFMEG-RKQHYHRCSA-N ILRCGYURZSFMEG Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004702150
CCMSLIB00004720841 503 spectra_filtered.mgf MONA.mgf 0.930858 31664000.0 0 43941.3 7 13.9792 304.155 1 temp/spectra_filtered.mgf503 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027260 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720841
CCMSLIB00005720085 13 spectra_filtered.mgf LDB_POSITIVE.mgf 0.930464 594600.0 0 374043.0 7 132.048 220.982 1 temp/spectra_filtered.mgf13 1 Thelephoric acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+H] 353.03 352.022 1 N/A N/A O=C1c2c(c3c(cc(O)c(O)c3)o2)C(=O)c2c1c1c(o2)cc(c(c1)O)O """InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H""" N/A 3 Positive LDB_POSITIVE 353.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H8O8 PDICCECAPKBDBB-UHFFFAOYSA-N PDICCECAPKBDBB N/A N/A N/A Terphenyls p-Terphenyls Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720085
CCMSLIB00004720478 226 spectra_filtered.mgf MONA.mgf 0.928291 628200.0 0 269463.0 6 128.047 347.145 1 temp/spectra_filtered.mgf226 1 Amygdalin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026897 [M+NH4]+ 475.192 0.0 1 N/A N/A N#C[C@H](OC1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 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/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20?/m0/s1 N/A 3 positive MONA 475.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze H3N XUCIJNAGGSZNQT-KDDLJKRCSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720478
CCMSLIB00006405612 198 spectra_filtered.mgf BMDMS-NP.mgf 0.928231 2876300.0 0 35273.3 6 10.0222 274.108 1 temp/spectra_filtered.mgf198 1 Paprazine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 284.13 283.121 1 N/A N/A O=C(C=CC1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21) N/A 1 Positive BMDMS-NP 284.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H17NO3 RXGUTQNKCXHALN-UHFFFAOYSA-N RXGUTQNKCXHALN Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006405612
CCMSLIB00003138839 652 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.927748 2329600.0 0 217965.0 7 56.0631 313.274 1 temp/spectra_filtered.mgf652 1 Spectral Match to Monolaurin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 257.211 274.214 1 142187 N/A CCCCCCCCCCCC(=O)OCC(CO)O InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3 N/A 3 Positive GNPS-NIST14-MATCHES 257.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H30O4 ARIWANIATODDMH-UHFFFAOYSA-N ARIWANIATODDMH Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138839
CCMSLIB00005720085 177 spectra_filtered.mgf LDB_POSITIVE.mgf 0.924457 4706700.0 0 164173.0 7 57.9581 295.072 1 temp/spectra_filtered.mgf177 1 Thelephoric acid LC-ESI Orbitrap Isolated Jean-Luc WOLFENDER Pierre-Marie ALLARD Damien OLIVIER [M+H] 353.03 352.022 1 N/A N/A O=C1c2c(c3c(cc(O)c(O)c3)o2)C(=O)c2c1c1c(o2)cc(c(c1)O)O """InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H""" N/A 3 Positive LDB_POSITIVE 353.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H8O8 PDICCECAPKBDBB-UHFFFAOYSA-N PDICCECAPKBDBB N/A N/A N/A Terphenyls p-Terphenyls Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720085
CCMSLIB00012270173 394 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.924126 10551200.0 0 315253.0 6 82.006 342.134 1 temp/spectra_filtered.mgf394 1 ILEPCIMIDE LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 260.128 259.121 1 N/A N/A O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1 """InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+""" BLPUOQGPBJPXRL-FNORWQNLSA-N 1 Positive PRIVATE-LIB 260.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H17NO3 BLPUOQGPBJPXRL-UHFFFAOYSA-N BLPUOQGPBJPXRL N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012270173
CCMSLIB00005884009 172 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.923386 6870500.0 0 614080.0 8 113.027 297.087 1 temp/spectra_filtered.mgf172 1 4-PYRIDOXATE - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 184.06 0.0 1 82-82-6 N/A CC1=NC=C(CO)C(C(O)=O)=C1O InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) N/A 1 Positive GNPS-LIBRARY 184.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N HXACOUQIXZGNBF Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884009
CCMSLIB00004720840 453 spectra_filtered.mgf MONA.mgf 0.923274 930300.0 0 595743.0 7 189.526 507.66 1 temp/spectra_filtered.mgf453 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00010124668 359 spectra_filtered.mgf BERKELEY-LAB.mgf 0.923115 17480000.0 0 2.4318 8 0.00050354 207.066 1 temp/spectra_filtered.mgf359 1 SINAPIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 N/A N/A COc1cc(C=CC(=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 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-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:CCMSLIB00010124668
CCMSLIB00012444244 637 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.922607 21156000.0 0 442828.0 8 163.085 205.195 1 temp/spectra_filtered.mgf637 1 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 368.28 350.246 1 N/A N/A C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23) WTDIRAZPDUAJEB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 368.28 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H34O4 WTDIRAZPDUAJEB-UHFFFAOYSA-N WTDIRAZPDUAJEB Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012444244
CCMSLIB00005436046 185 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.922056 2818600.0 0 46694.5 10 14.0158 286.144 1 temp/spectra_filtered.mgf185 1 N-methylcoclaurine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 300.16 299.152 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])N(C)CC2)=C1 InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1 3 Positive GNPS-LIBRARY 300.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H21NO3 BOKVLBSSPUTWLV-INIZCTEOSA-N BOKVLBSSPUTWLV Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436046
CCMSLIB00006445616 214 spectra_filtered.mgf BMDMS-NP.mgf 0.920742 7320000.0 0 519722.0 8 355.105 328.155 1 temp/spectra_filtered.mgf214 1 Matairesinol 4'-O-beta-gentiobioside ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 683.26 682.247 1 N/A N/A O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)=C3 InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)34)7-16-12-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(48-32)13-45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3 N/A 1 Positive BMDMS-NP 683.26 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H42O16 SSZQYOJANKKXOX-UHFFFAOYSA-N SSZQYOJANKKXOX N/A N/A N/A Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006445616
CCMSLIB00010105172 411 spectra_filtered.mgf BERKELEY-LAB.mgf 0.919127 2904700.0 0 104202.0 6 26.0609 276.16 1 temp/spectra_filtered.mgf411 1 (2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 250.099 0.0 1 N/A N/A O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1 """InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+""" N/A 3 Positive BERKELEY-LAB 250.099 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H16ClNO UCBCOMZMXLGOSD-UHFFFAOYSA-N UCBCOMZMXLGOSD N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010105172
CCMSLIB00003135392 127 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.916755 1688000.0 0 26.2085 6 0.0078125 298.098 1 temp/spectra_filtered.mgf127 1 Spectral Match to Adenosine, 5'-S-methyl-5'-thio- from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 298.09 297.09 1 2457809 N/A CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 298.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N WUUGFSXJNOTRMR Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135392
CCMSLIB00006678134 859 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.915403 32600700.0 0 24583.6 9 21.9664 871.573 1 temp/spectra_filtered.mgf859 1 Chlorophyll a LC-ESI Orbitrap Other S Ding Su Ding M+H 893.539 893.539 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 893.539 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678134
CCMSLIB00006678134 837 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.915281 18936600.0 0 24583.3 8 21.9661 871.573 1 temp/spectra_filtered.mgf837 1 Chlorophyll a LC-ESI Orbitrap Other S Ding Su Ding M+H 893.539 893.539 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 893.539 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678134
CCMSLIB00012447737 364 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.914882 8533400.0 0 484015.0 6 274.053 292.155 1 temp/spectra_filtered.mgf364 1 Sibiricose A6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 566.208 548.174 1 N/A N/A COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N 1 Positive MSNLIB-POSITIVE 566.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N WTCVROXOIQEIRC Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447737
CCMSLIB00004696002 199 spectra_filtered.mgf MONA.mgf 0.914225 5502200.0 0 0.307654 19 0.000183105 595.166 1 temp/spectra_filtered.mgf199 1 apigenin 6,8-digalactoside N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004939 [M+H]+ 595.166 0.0 1 N/A N/A O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 N/A 3 positive MONA 595.166 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H30O15 FIAAVMJLAGNUKW-UHFFFAOYSA-N FIAAVMJLAGNUKW Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004696002
CCMSLIB00011429077 524 spectra_filtered.mgf XANTHONES-DB.mgf 0.913163 1592500.0 0 168292.0 8 51.0075 354.098 1 temp/spectra_filtered.mgf524 1 5-hydroxy-1,2,3-trimethoxyxanthone ESI qTof Isolated Severine Derbre Manon Meunier M-H 303.09 302.079 1 N/A N/A O=C1C2=C(OC)C(OC)=C(OC)C=C2OC3=C(O)C=CC=C31 InChI=1S/C16H14O6/c1-19-11-7-10-12(16(21-3)15(11)20-2)13(18)8-5-4-6-9(17)14(8)22-10/h4-7,17H,1-3H3 N/A 1 Positive XANTHONES-DB 303.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14O6 BQFIZOHBSDOURY-UHFFFAOYSA-N BQFIZOHBSDOURY Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011429077
CCMSLIB00011428145 258 spectra_filtered.mgf LEAFBOT.mgf 0.911914 2043600.0 0 18172.0 7 14.0149 757.219 1 temp/spectra_filtered.mgf258 1 TYPHANEOSIDE ESI Orbitrap Commercial Cech Vicky Anderson M+H 771.234 770.227 1 104472-68-6 N/A 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)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O """InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3""" N/A 1 Positive LEAFBOT 771.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H42O20 POMAQDQEVHXLGT-UHFFFAOYSA-N POMAQDQEVHXLGT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011428145
CCMSLIB00012432214 706 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.909653 3112600.0 0 465766.0 8 327.173 375.269 1 temp/spectra_filtered.mgf706 1 CHEBI:181245 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 702.442 684.408 1 N/A N/A CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3 RCCBGOMNZWYBTJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 702.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N RCCBGOMNZWYBTJ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432214
CCMSLIB00006415484 9 spectra_filtered.mgf BMDMS-NP.mgf 0.909027 11543000.0 0 277304.0 7 84.026 218.984 1 temp/spectra_filtered.mgf9 1 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 N/A N/A O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H N/A 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006415484
CCMSLIB00012438307 350 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.90844 3114100.0 0 1.15786 14 0.000793457 685.277 1 temp/spectra_filtered.mgf350 1 C38H40N2O10 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 685.276 684.268 1 N/A N/A COc1cc([C@@H]2c3c(OC)c(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)/t31-,33-/m1/s1 IFNFMIMLJKQPGW-ZQWAWDFXSA-N 1 Positive MSNLIB-POSITIVE 685.276 UPDATE-SINGLE-ANNOTATED-GOLD Gold C38H40N2O10 IFNFMIMLJKQPGW-ZQWAWDFXSA-N IFNFMIMLJKQPGW N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012438307
CCMSLIB00012339100 254 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.906803 26810000.0 0 44609.1 12 14.0151 300.16 1 temp/spectra_filtered.mgf254 1 Armepavine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 314.175 313.168 1 N/A N/A COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1 InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 ZBKFZIUKXTWQTP-QGZVFWFLSA-N 1 Positive MSNLIB-POSITIVE 314.175 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H23NO3 ZBKFZIUKXTWQTP-QGZVFWFLSA-N ZBKFZIUKXTWQTP Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012339100
CCMSLIB00005436049 204 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.904785 4395300.0 0 44608.8 11 14.015 300.16 1 temp/spectra_filtered.mgf204 1 N,O-dimethylcoclaurine LC-ESI qTof Lysate KOOLEN/ANGOLINI ANGOLINI M+H 314.175 313.168 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(OC)C=C3)([H])N(C)CC2)=C1 InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1 3 Positive GNPS-LIBRARY 314.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO3 DLDZDBDYUZLISX-KRWDZBQOSA-N DLDZDBDYUZLISX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436049
CCMSLIB00012443499 683 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.904573 4300000.0 0 425394.0 8 291.153 393.279 1 temp/spectra_filtered.mgf683 1 NCGC00380456-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 684.432 666.398 1 N/A N/A CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1 InChI=1S/C36H58O11/c1-30(2,44)24-10-12-33(5,47-24)19-9-11-31(3)20-7-8-21-34(6,29(43)46-28-27(42)26(41)25(40)18(16-37)45-28)22(38)15-23(39)36(21)17-35(20,36)14-13-32(19,31)4/h18-28,37-42,44H,7-17H2,1-6H3 YAJZEISZRAKFLZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 684.432 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H58O11 YAJZEISZRAKFLZ-UHFFFAOYSA-N YAJZEISZRAKFLZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443499
CCMSLIB00004720842 399 spectra_filtered.mgf MONA.mgf 0.904561 2276300.0 0 305069.0 9 97.0529 221.081 1 temp/spectra_filtered.mgf399 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027261 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720842
CCMSLIB00003138418 616 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.904184 1028400.0 0 506921.0 11 179.08 532.349 1 temp/spectra_filtered.mgf616 1 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 353.269 0.0 1 18465991 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 353.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138418
CCMSLIB00005436049 196 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.903156 46690000.0 0 44609.1 11 14.0151 300.16 1 temp/spectra_filtered.mgf196 1 N,O-dimethylcoclaurine LC-ESI qTof Lysate KOOLEN/ANGOLINI ANGOLINI M+H 314.175 313.168 1 OC1=C(OC)C=C2C([C@@](CC3=CC=C(OC)C=C3)([H])N(C)CC2)=C1 InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1 3 Positive GNPS-LIBRARY 314.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO3 DLDZDBDYUZLISX-KRWDZBQOSA-N DLDZDBDYUZLISX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436049
CCMSLIB00004713749 716 spectra_filtered.mgf MONA.mgf 0.903106 1767300.0 0 645231.0 10 715.271 393.279 1 temp/spectra_filtered.mgf716 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022686 [M+NH4]+ 1108.55 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1108.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713749
CCMSLIB00012356682 50 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.900615 8075100.0 0 1831.25 6 0.895996 490.177 1 temp/spectra_filtered.mgf50 1 DUPA(OtBu)-OH ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 489.281 488.273 1 N/A N/A CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C InChI=1S/C23H40N2O9/c1-21(2,3)32-17(28)13-11-15(19(30)34-23(7,8)9)25-20(31)24-14(10-12-16(26)27)18(29)33-22(4,5)6/h14-15H,10-13H2,1-9H3,(H,26,27)(H2,24,25,31)/t14-,15-/m0/s1 KBDDHSXZOLZZGF-GJZGRUSLSA-N 1 Positive MSNLIB-POSITIVE 489.281 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H40N2O9 KBDDHSXZOLZZGF-GJZGRUSLSA-N KBDDHSXZOLZZGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012356682
CCMSLIB00005884757 65 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.899804 8404000.0 0 257563.0 6 42.0106 205.119 1 temp/spectra_filtered.mgf65 1 DL-5-HYDROXYLYSINE - 60.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 163.108 0.0 1 13204-98-3 N/A NC[C@H](O)CC[C@H](N)C(O)=O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 N/A 1 Positive GNPS-LIBRARY 163.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N2O3 YSMODUONRAFBET-UHNVWZDZSA-N YSMODUONRAFBET Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884757
CCMSLIB00005716555 559 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.898518 12016900.0 0 15798.9 6 4.978 310.108 1 temp/spectra_filtered.mgf559 1 KU036-6-1 LC-ESI qTof Isolated Birger L. Moller Oliver Gericke M+H 315.086 314.079 1 N/A N/A O=C1C2=C(O)C(OC)=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1 InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 N/A 3 Positive GNPS-LIBRARY 315.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H14O6 ZIIAJIWLQUVGHB-UHFFFAOYSA-N ZIIAJIWLQUVGHB Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716555
CCMSLIB00006406691 336 spectra_filtered.mgf BMDMS-NP.mgf 0.898444 9885600.0 0 95529.6 8 30.0097 344.15 1 temp/spectra_filtered.mgf336 1 Moupinamide ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 314.14 313.131 1 N/A N/A O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) N/A 1 Positive BMDMS-NP 314.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 NPNNKDMSXVRADT-UHFFFAOYSA-N NPNNKDMSXVRADT Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acid amides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006406691
CCMSLIB00006678134 866 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.898189 20895200.0 0 24583.8 9 21.9666 871.572 1 temp/spectra_filtered.mgf866 1 Chlorophyll a LC-ESI Orbitrap Other S Ding Su Ding M+H 893.539 893.539 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 893.539 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678134
CCMSLIB00010069471 732 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.8964 43989200.0 0 117539.0 16 98.0907 932.631 1 temp/spectra_filtered.mgf732 1 SQDG(16:0/18:3); [M+NH4]+ C43H80N1O12S1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+NH4 834.54 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 834.54 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010069471
CCMSLIB00003138475 642 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.896089 2014500.0 0 504048.0 12 179.08 534.364 1 temp/spectra_filtered.mgf642 1 Spectral Match to 1-Linoleoylglycerol from NIST14 ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 355.284 354.277 1 2258926 N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- N/A 3 Positive GNPS-NIST14-MATCHES 355.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H38O4 WECGLUPZRHILCT-HZJYTTRNSA-N WECGLUPZRHILCT Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138475
CCMSLIB00003134936 602 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.893951 1379900.0 0 960170.0 12 341.133 696.417 1 temp/spectra_filtered.mgf602 1 Spectral Match to 1-Linoleoylglycerol from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by amelnik M+H 355.284 0.0 1 2258926 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 355.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134936
CCMSLIB00004697065 721 spectra_filtered.mgf MONA.mgf 0.892912 2751000.0 0 111136.0 9 28.0321 280.264 1 temp/spectra_filtered.mgf721 1 (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006002 [M+H]+ 252.232 0.0 1 N/A N/A CCCCCCC/C=C/C=C/C(O)=NCC(C)C InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ N/A 3 positive MONA 252.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H29NO BBRMJCAPNGJKEM-AQASXUMVSA-N BBRMJCAPNGJKEM Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols|Hydrocarbons Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004697065
CCMSLIB00003136412 787 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.892869 392900.0 0 91868.2 8 38.1483 453.398 1 temp/spectra_filtered.mgf787 1 Spectral Match to Nonaethylene glycol from NIST14 ESI QqQ Isolated Data from Piel Data deposited by eriche M+H 415.25 0.0 1 3386183 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 415.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136412
CCMSLIB00003138727 647 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.891581 3864200.0 0 6.12193 6 0.00170898 279.16 1 temp/spectra_filtered.mgf647 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 279.158 0.0 1 84742 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 279.158 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138727
CCMSLIB00010121750 444 spectra_filtered.mgf BERKELEY-LAB.mgf 0.890942 7068200.0 0 124069.0 6 302.092 353.116 2 temp/spectra_filtered.mgf444 1 """(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 403.132 0.0 1 N/A N/A COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 """InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+""" N/A 3 Positive BERKELEY-LAB 403.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22N2O5S VUGRMQHRMVCMQQ-UHFFFAOYSA-N VUGRMQHRMVCMQQ Benzenoids Benzene and substituted derivatives N-phenylthioureas Phenylpropanoids (C6-C3) Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121750
CCMSLIB00010128701 759 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.88828 51338400.0 0 0.901595 15 0.000549316 609.271 1 temp/spectra_filtered.mgf759 1 3.10S-Hydroxypheophorbide a LC-ESI Orbitrap Isolated Wolfender R. Huber M+H 609.272 0.0 1 OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1 3 Positive GNPS-LIBRARY 609.272 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O6 TXOKSKCKTYISQV-FHCXDJKBSA-N TXOKSKCKTYISQV Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128701
CCMSLIB00004716190 225 spectra_filtered.mgf MONA.mgf 0.887698 103725000.0 0 3072.07 9 1.05441 342.171 1 temp/spectra_filtered.mgf225 1 Spegatrine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025127 [M+NH4]+ 343.225 0.0 1 N/A N/A C/C=C1/C[N+]2(C)C3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1 N/A 3 positive MONA 343.225 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A DOTYYDUNWITJSJ-SYMHJQAPSA-O DOTYYDUNWITJSJ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004716190
CCMSLIB00004720840 448 spectra_filtered.mgf MONA.mgf 0.88767 73663900.0 0 586304.0 8 186.523 504.657 1 temp/spectra_filtered.mgf448 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00012444262 197 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.886724 28328700.0 0 286160.0 12 174.053 434.181 1 temp/spectra_filtered.mgf197 1 NCGC00347814-02 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 608.234 607.227 1 N/A N/A CC(=O)N1CCc2c(c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c(O)cc2)C1Cc1ccc(O)cc1 InChI=1S/C29H37NO13/c1-14(32)30-9-8-16-4-7-19(34)25(21(16)18(30)10-15-2-5-17(33)6-3-15)43-27-24(37)23(36)22(35)20(42-27)11-40-28-26(38)29(39,12-31)13-41-28/h2-7,18,20,22-24,26-28,31,33-39H,8-13H2,1H3 CZSDLEOHLKBTSI-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 608.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H37NO13 CZSDLEOHLKBTSI-UHFFFAOYSA-N CZSDLEOHLKBTSI Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012444262
CCMSLIB00005716555 461 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.886504 2782300.0 0 60281.0 6 18.9937 296.092 1 temp/spectra_filtered.mgf461 1 KU036-6-1 LC-ESI qTof Isolated Birger L. Moller Oliver Gericke M+H 315.086 314.079 1 N/A N/A O=C1C2=C(O)C(OC)=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1 InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 N/A 3 Positive GNPS-LIBRARY 315.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H14O6 ZIIAJIWLQUVGHB-UHFFFAOYSA-N ZIIAJIWLQUVGHB Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716555
CCMSLIB00003137008 276 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.886413 4864100.0 0 1.79785 14 0.0010376 577.135 1 temp/spectra_filtered.mgf276 1 Spectral Match to Procyanidin A1 from NIST14 ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 577.134 576.127 1 12798560 N/A C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 577.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C30H24O12 NSEWTSAADLNHNH-TXZJYACMSA-N NSEWTSAADLNHNH Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Proanthocyanins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137008
CCMSLIB00003138418 612 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.885971 9931300.0 0 506921.0 11 179.08 532.349 1 temp/spectra_filtered.mgf612 1 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 353.269 0.0 1 18465991 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 353.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138418
CCMSLIB00012447763 609 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.885693 1203300.0 0 308708.0 9 146.131 327.232 1 temp/spectra_filtered.mgf609 1 NCGC00385237-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 473.363 472.355 1 N/A N/A CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C InChI=1S/C30H48O4/c1-18(22(31)12-13-26(2,3)34)19-11-14-30(8)25-23(32)17-21-20(9-10-24(33)27(21,4)5)28(25,6)15-16-29(19,30)7/h12-13,17-20,22,24-25,31,33-34H,9-11,14-16H2,1-8H3/b13-12+ MMQUESDXUKYFEN-OUKQBFOZSA-N 1 Positive MSNLIB-POSITIVE 473.363 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O4 MMQUESDXUKYFEN-OUKQBFOZSA-N MMQUESDXUKYFEN Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447763
CCMSLIB00010108678 227 spectra_filtered.mgf BERKELEY-LAB.mgf 0.885209 209750000.0 0 118280.0 9 44.0257 328.191 1 temp/spectra_filtered.mgf227 1 AC1L9EVY CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 372.217 0.0 1 N/A N/A COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC """InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1""" N/A 3 Positive BERKELEY-LAB 372.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RVBHVIRGZXRPRX-UHFFFAOYSA-N RVBHVIRGZXRPRX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108678
CCMSLIB00012254917 713 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.883006 3818100.0 0 293278.0 7 176.104 424.364 1 temp/spectra_filtered.mgf713 1 Polidocanol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 600.468 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254917
CCMSLIB00005724651 635 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.881647 1217500.0 0 2937.13 6 0.91153 311.259 1 temp/spectra_filtered.mgf635 1 (2R,6R)-2-methyl-6-pentadecylpiperidine ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M+H 310.347 309.34 1 N/A N/A CCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)CCC1 InChI=1S/C21H43N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(2)22-21/h20-22H,3-19H2,1-2H3/t20-,21-/m0/s1 N/A 1 Positive GNPS-LIBRARY 310.347 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H43N UZFYSJNBWVQZQB-SFTDATJTSA-N UZFYSJNBWVQZQB N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724651
CCMSLIB00003139970 617 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.880219 811100.0 0 149732.0 11 46.007 353.269 1 temp/spectra_filtered.mgf617 1 Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 307.262 306.256 1 20590323 N/A CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15- N/A 3 Positive GNPS-NIST14-MATCHES 307.262 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O2 UNSRRHDPHVZAHH-YOILPLPUSA-N UNSRRHDPHVZAHH Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139970
CCMSLIB00006370342 175 spectra_filtered.mgf BMDMS-NP.mgf 0.87888 1844300.0 0 26589.5 6 8.05688 311.067 1 temp/spectra_filtered.mgf175 1 Ellagic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 303.01 302.006 1 N/A N/A O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H N/A 1 Positive BMDMS-NP 303.01 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N AFSDNFLWKVMVRB Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006370342
CCMSLIB00004713749 679 spectra_filtered.mgf MONA.mgf 0.878807 12386000.0 0 661478.0 9 733.282 375.268 1 temp/spectra_filtered.mgf679 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022686 [M+NH4]+ 1108.55 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1108.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713749
CCMSLIB00005884276 100 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.875217 1608200.0 0 76868.7 6 19.0659 267.098 1 temp/spectra_filtered.mgf100 1 PYRIDOXAL 5'-PHOSPHATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 248.032 0.0 1 853645-22-4 N/A CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) N/A 1 Positive GNPS-LIBRARY 248.032 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N NGVDGCNFYWLIFO Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884276
CCMSLIB00010125850 166 spectra_filtered.mgf BERKELEY-LAB.mgf 0.874911 6976000.0 0 354800.0 6 55.0061 210.04 1 temp/spectra_filtered.mgf166 1 patulin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 155.034 0.0 1 N/A N/A O=C1C=C2C(=CCOC2O)O1 """InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2""" N/A 3 Positive BERKELEY-LAB 155.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O4 ZRWPUFFVAOMMNM-UHFFFAOYSA-N ZRWPUFFVAOMMNM N/A N/A N/A Miscellaneous polyketides Miscellaneous polyketides Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125850
CCMSLIB00010128701 741 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.874499 17000700.0 0 1.3023 14 0.000793457 609.271 1 temp/spectra_filtered.mgf741 1 3.10S-Hydroxypheophorbide a LC-ESI Orbitrap Isolated Wolfender R. Huber M+H 609.272 0.0 1 OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1 3 Positive GNPS-LIBRARY 609.272 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O6 TXOKSKCKTYISQV-FHCXDJKBSA-N TXOKSKCKTYISQV Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128701
CCMSLIB00003139689 638 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.872298 560300.0 0 1.07482 9 0.000488281 454.293 1 temp/spectra_filtered.mgf638 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1 53862354 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139689
CCMSLIB00010108678 191 spectra_filtered.mgf BERKELEY-LAB.mgf 0.871727 2029200.0 0 75308.0 10 28.0309 344.186 1 temp/spectra_filtered.mgf191 1 AC1L9EVY CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 372.217 0.0 1 N/A N/A COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC """InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1""" N/A 3 Positive BERKELEY-LAB 372.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RVBHVIRGZXRPRX-UHFFFAOYSA-N RVBHVIRGZXRPRX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108678
CCMSLIB00006112954 44 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.867827 760300.0 0 419797.0 10 144.042 487.166 1 temp/spectra_filtered.mgf44 1 beta-Lactose - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 343.124 0.0 1 N/A C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 343.124 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112954
CCMSLIB00003136629 73 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.866322 3232000.0 0 97729.9 10 30.0112 337.094 1 temp/spectra_filtered.mgf73 1 Spectral Match to Glutathione, oxidized from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+2H 307.083 612.152 1 27025418 N/A C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 307.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32N6O12S2 YPZRWBKMTBYPTK-BJDJZHNGSA-N YPZRWBKMTBYPTK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136629
CCMSLIB00003136412 783 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.866101 288800.0 0 197891.0 8 82.1744 497.424 1 temp/spectra_filtered.mgf783 1 Spectral Match to Nonaethylene glycol from NIST14 ESI QqQ Isolated Data from Piel Data deposited by eriche M+H 415.25 0.0 1 3386183 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 415.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136412
CCMSLIB00010107835 485 spectra_filtered.mgf BERKELEY-LAB.mgf 0.865381 7353000.0 0 162046.0 6 53.0148 274.144 1 temp/spectra_filtered.mgf485 1 """4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 327.159 0.0 1 N/A N/A COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1 """InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+""" N/A 3 Positive BERKELEY-LAB 327.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O4 IJEFZWYCCMROKK-UHFFFAOYSA-N IJEFZWYCCMROKK Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010107835
CCMSLIB00004720478 117 spectra_filtered.mgf MONA.mgf 0.865268 1087900.0 0 301052.0 6 143.057 332.135 1 temp/spectra_filtered.mgf117 1 Amygdalin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026897 [M+NH4]+ 475.192 0.0 1 N/A N/A N#C[C@H](OC1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 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/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20?/m0/s1 N/A 3 positive MONA 475.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze H3N XUCIJNAGGSZNQT-KDDLJKRCSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720478
CCMSLIB00012444244 624 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.864559 9857000.0 0 442828.0 8 163.085 205.195 1 temp/spectra_filtered.mgf624 1 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 368.28 350.246 1 N/A N/A C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23) WTDIRAZPDUAJEB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 368.28 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H34O4 WTDIRAZPDUAJEB-UHFFFAOYSA-N WTDIRAZPDUAJEB Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012444244
CCMSLIB00000076748 781 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.864235 12194000.0 0 3393.48 9 2.01324 595.282 1 temp/spectra_filtered.mgf781 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00000848212 192 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.864109 2041900.0 0 487915.0 6 265.994 279.171 1 temp/spectra_filtered.mgf192 1 NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 545.165 544.158 1 n/a n/a COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)C(O)=O)=CC=C1O InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25-,27+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 545.165 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H28O12 WCIDSNIXNCYSPH-AYCJRBPQSA-N WCIDSNIXNCYSPH Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000848212
CCMSLIB00010116559 136 spectra_filtered.mgf BERKELEY-LAB.mgf 0.864072 1369500.0 0 95268.7 6 26.0156 247.06 1 temp/spectra_filtered.mgf136 1 naringenin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 273.076 0.0 1 N/A N/A O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 """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""" N/A 3 Positive BERKELEY-LAB 273.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010116559
CCMSLIB00003135449 554 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.862796 16411200.0 0 5163.94 11 2.01492 388.176 1 temp/spectra_filtered.mgf554 1 Spectral Match to Arctigenin from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+NH4 390.191 0.0 1 7770787 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 390.191 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135449
CCMSLIB00010071406 692 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.86262 29996600.0 0 256201.0 18 162.053 794.578 1 temp/spectra_filtered.mgf692 1 DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+NH4 632.525 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 632.525 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010071406
CCMSLIB00010106258 293 spectra_filtered.mgf BERKELEY-LAB.mgf 0.862468 5392500.0 0 537791.0 6 171.09 489.224 1 temp/spectra_filtered.mgf293 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00004720840 430 spectra_filtered.mgf MONA.mgf 0.862463 1600000.0 0 581594.0 6 185.025 503.159 1 temp/spectra_filtered.mgf430 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00005740864 552 spectra_filtered.mgf MASSBANK.mgf 0.861834 18904000.0 0 5402.74 9 2.01611 371.149 1 temp/spectra_filtered.mgf552 1 Massbank:PR303923 Arctigenin ESI qTof Isolated Massbank Massbank M+H 373.165 0.0 1 N/A N/A COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 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 3 Positive MASSBANK 373.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005740864
CCMSLIB00010104323 598 spectra_filtered.mgf BERKELEY-LAB.mgf 0.861048 1002300.0 0 53481.8 10 15.9959 315.087 1 temp/spectra_filtered.mgf598 1 """4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 299.091 0.0 1 N/A N/A COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 """InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3""" N/A 3 Positive BERKELEY-LAB 299.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H14O5 IFHXSMSQHPVVSF-UHFFFAOYSA-N IFHXSMSQHPVVSF Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104323
CCMSLIB00003136412 707 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.860977 2802000.0 0 340018.0 6 141.193 556.443 1 temp/spectra_filtered.mgf707 1 Spectral Match to Nonaethylene glycol from NIST14 ESI QqQ Isolated Data from Piel Data deposited by eriche M+H 415.25 0.0 1 3386183 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 415.25 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136412
CCMSLIB00012323684 865 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.860732 29487000.0 0 200698.0 6 54.0112 323.128 1 temp/spectra_filtered.mgf865 1 4,4'-Dimethoxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.117 268.11 1 N/A N/A COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ HDXVSZWKIHQDES-LFYBBSHMSA-N 1 Positive MSNLIB-POSITIVE 269.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O3 HDXVSZWKIHQDES-LFYBBSHMSA-N HDXVSZWKIHQDES Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323684
CCMSLIB00006678135 806 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.858291 4758500.0 0 126647.0 6 110.382 761.189 1 temp/spectra_filtered.mgf806 1 Pheophytin a LC-ESI Orbitrap Other S Ding Su Ding M+H 871.571 871.573 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 871.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678135
CCMSLIB00012472792 877 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.857926 8969300.0 0 6.80775 7 0.0045166 663.455 1 temp/spectra_filtered.mgf877 1 L-phenylalanine_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M-3H2O+Na]+ 663.45 347.246 1 N/A N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1 N/A 1 Positive CMMC-LIBRARY 663.45 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H33NO3 RKQUHHNIJVGMIG-IBGZPJMESA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472792
CCMSLIB00005436047 186 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.85789 149600000.0 0 42708.2 12 14.0165 314.176 1 temp/spectra_filtered.mgf186 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00004700079 335 spectra_filtered.mgf MONA.mgf 0.857759 3719200.0 0 231422.0 9 100.017 532.203 1 temp/spectra_filtered.mgf335 1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF009016 [M+NH4]+ 432.186 0.0 1 N/A N/A Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O InChI=1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1 N/A 3 positive MONA 432.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H26O10 VJVGTGQETNCOEX-LQDZTQBFSA-N VJVGTGQETNCOEX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Menthane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004700079
CCMSLIB00010108678 235 spectra_filtered.mgf BERKELEY-LAB.mgf 0.8573 6607600.0 0 75308.2 12 28.031 344.186 1 temp/spectra_filtered.mgf235 1 AC1L9EVY CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 372.217 0.0 1 N/A N/A COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC """InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1""" N/A 3 Positive BERKELEY-LAB 372.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RVBHVIRGZXRPRX-UHFFFAOYSA-N RVBHVIRGZXRPRX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108678
CCMSLIB00000076748 776 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.855708 544340000.0 0 12.0369 9 0.00714111 593.276 1 temp/spectra_filtered.mgf776 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00012408499 217 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.855699 4596700.0 0 336003.0 6 116.991 465.174 1 temp/spectra_filtered.mgf217 1 2034287-08-4 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.183 347.176 1 N/A N/A CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1 InChI=1S/C17H22FN5O2/c1-2-19-16(24)22-9-7-12(8-10-22)11-15-20-21-17(25)23(15)14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3,(H,19,24)(H,21,25) VUPWNXNXFLOHEE-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 348.183 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H22FN5O2 VUPWNXNXFLOHEE-UHFFFAOYSA-N VUPWNXNXFLOHEE N/A N/A N/A Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012408499
CCMSLIB00004691806 581 spectra_filtered.mgf MONA.mgf 0.854787 25344000.0 0 281518.0 6 78.0106 355.118 1 temp/spectra_filtered.mgf581 1 7,8-dihydromethysticin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000743 [M+H]+ 277.107 0.0 1 N/A N/A COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1 InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 N/A 3 positive MONA 277.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16O5 RSIWXFIBHXYNFM-NSHDSACASA-N RSIWXFIBHXYNFM N/A N/A N/A Styrylpyrones Kavalactones and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691806
CCMSLIB00012323684 876 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.851563 4722000.0 0 200698.0 6 54.0113 323.128 1 temp/spectra_filtered.mgf876 1 4,4'-Dimethoxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.117 268.11 1 N/A N/A COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ HDXVSZWKIHQDES-LFYBBSHMSA-N 1 Positive MSNLIB-POSITIVE 269.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O3 HDXVSZWKIHQDES-LFYBBSHMSA-N HDXVSZWKIHQDES Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323684
CCMSLIB00012398710 531 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.851435 7514200.0 0 209604.0 6 72.954 275.103 1 temp/spectra_filtered.mgf531 1 1040655-37-5 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 348.057 347.05 1 N/A N/A O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1 InChI=1S/C16H14ClN3O2S/c17-11-3-1-4-12(7-11)19-16-20-13(10-23-16)8-15(21)18-9-14-5-2-6-22-14/h1-7,10H,8-9H2,(H,18,21)(H,19,20) LSGHXPKFYFWGLP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 348.057 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14ClN3O2S LSGHXPKFYFWGLP-UHFFFAOYSA-N LSGHXPKFYFWGLP N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012398710
CCMSLIB00006425064 263 spectra_filtered.mgf BMDMS-NP.mgf 0.850282 1080300.0 0 6529.37 15 4.0296 621.18 1 temp/spectra_filtered.mgf263 1 Vicenin II ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 617.15 594.158 1 N/A N/A O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 N/A 1 Positive BMDMS-NP 617.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O15 FIAAVMJLAGNUKW-UHFFFAOYSA-N FIAAVMJLAGNUKW Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006425064
CCMSLIB00012254917 710 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.850232 4616100.0 0 219958.0 7 132.078 468.39 1 temp/spectra_filtered.mgf710 1 Polidocanol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 600.468 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254917
CCMSLIB00006684563 119 spectra_filtered.mgf MONA.mgf 0.850112 3948100.0 0 137798.0 7 47.0012 388.088 1 temp/spectra_filtered.mgf119 1 ESCULIN ESI qTof isolated MoNA MoNA:MoNA033014 M+H 341.087 0.0 1 N/A N/A C1=CC(=O)OC2=C1C=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O """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/t10-,12-,13+,14-,15-/m1/s1""" N/A 3 positive MONA 341.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16O9 XHCADAYNFIFUHF-TVKJYDDYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684563
CCMSLIB00012323684 480 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.849013 275530000.0 0 200699.0 6 54.0114 323.128 1 temp/spectra_filtered.mgf480 1 4,4'-Dimethoxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.117 268.11 1 N/A N/A COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ HDXVSZWKIHQDES-LFYBBSHMSA-N 1 Positive MSNLIB-POSITIVE 269.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O3 HDXVSZWKIHQDES-LFYBBSHMSA-N HDXVSZWKIHQDES Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323684
CCMSLIB00012323684 855 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.848167 9361000.0 0 200698.0 6 54.0112 323.128 1 temp/spectra_filtered.mgf855 1 4,4'-Dimethoxychalcone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 269.117 268.11 1 N/A N/A COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ HDXVSZWKIHQDES-LFYBBSHMSA-N 1 Positive MSNLIB-POSITIVE 269.117 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H16O3 HDXVSZWKIHQDES-LFYBBSHMSA-N HDXVSZWKIHQDES Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012323684
CCMSLIB00012472793 883 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.847993 5124700.0 0 20187.3 7 14.0199 708.512 1 temp/spectra_filtered.mgf883 1 L-phenylalanine_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 694.492 347.246 1 N/A N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1 N/A 1 Positive CMMC-LIBRARY 694.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H33NO3 RKQUHHNIJVGMIG-IBGZPJMESA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472793
CCMSLIB00004713752 663 spectra_filtered.mgf MONA.mgf 0.847782 945900.0 0 680034.0 7 742.277 349.253 1 temp/spectra_filtered.mgf663 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022689 [M+H]+ 1091.53 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1091.53 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713752
CCMSLIB00012079701 212 spectra_filtered.mgf PHENOLICSDB.mgf 0.847113 4149600.0 0 0.0703808 19 6.10352e-05 867.213 1 temp/spectra_filtered.mgf212 1 Procyanidin C1 40eV LC-ESI qTof Commercial Jessica Cooperstone DOI:10.5281/zenodo.8409038 M+H 867.213 866.206 1 N/A N/A C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O MOJZMWJRUKIQGL-XILRTYJMSA-N N/A 1 Positive PHENOLICSDB 867.213 UPDATE-SINGLE-ANNOTATED-GOLD Gold C45H38O18 MOJZMWJRUKIQGL-UHFFFAOYSA-N MOJZMWJRUKIQGL Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Proanthocyanins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079701
CCMSLIB00006123930 641 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.84587 15577300.0 0 287714.0 6 59.0374 264.232 1 temp/spectra_filtered.mgf641 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 N/A N/A N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123930
CCMSLIB00004712627 355 spectra_filtered.mgf MONA.mgf 0.844567 4152400.0 0 581241.0 7 304.115 219.102 1 temp/spectra_filtered.mgf355 1 (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF021564 [M+H]+ 523.217 0.0 1 N/A N/A COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1 N/A 3 positive MONA 523.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34O11 AHYOMNWKYGMYMB-CIEFDVMPSA-N AHYOMNWKYGMYMB N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004712627
CCMSLIB00004712627 282 spectra_filtered.mgf MONA.mgf 0.84364 2633000.0 0 581241.0 7 304.115 219.102 1 temp/spectra_filtered.mgf282 1 (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF021564 [M+H]+ 523.217 0.0 1 N/A N/A COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1 N/A 3 positive MONA 523.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34O11 AHYOMNWKYGMYMB-CIEFDVMPSA-N AHYOMNWKYGMYMB N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004712627
CCMSLIB00010111124 209 spectra_filtered.mgf BERKELEY-LAB.mgf 0.843138 5371000.0 0 6921.67 9 2.0148 289.071 1 temp/spectra_filtered.mgf209 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1 N/A N/A Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """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 3 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124
CCMSLIB00012380008 135 spectra_filtered.mgf MSNLIB-NEGATIVE.mgf 0.843077 2010700.0 0 59732.6 6 20.8468 328.155 1 temp/spectra_filtered.mgf135 1 5-bromo-N-(1-(thiophen-2-yl)cyclopentyl)nicotinamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M-H]- 349.002 350.009 1 N/A N/A O=C(NC1(c2cccs2)CCCC1)c1cc(Br)cnc1 InChI=1S/C15H15BrN2OS/c16-12-8-11(9-17-10-12)14(19)18-15(5-1-2-6-15)13-4-3-7-20-13/h3-4,7-10H,1-2,5-6H2,(H,18,19) LVFGGXGYTIDQEY-UHFFFAOYSA-N 1 Negative MSNLIB-NEGATIVE 349.002 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15BrN2OS LVFGGXGYTIDQEY-UHFFFAOYSA-N LVFGGXGYTIDQEY N/A N/A N/A Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012380008
CCMSLIB00004712627 377 spectra_filtered.mgf MONA.mgf 0.843025 5357400.0 0 581241.0 7 304.115 219.102 1 temp/spectra_filtered.mgf377 1 (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF021564 [M+H]+ 523.217 0.0 1 N/A N/A COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1 N/A 3 positive MONA 523.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34O11 AHYOMNWKYGMYMB-CIEFDVMPSA-N AHYOMNWKYGMYMB N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004712627
CCMSLIB00012079699 259 spectra_filtered.mgf PHENOLICSDB.mgf 0.842399 3623900.0 0 1.37004 13 0.000793457 579.151 1 temp/spectra_filtered.mgf259 1 Procyanidin B3 40eV LC-ESI qTof Commercial Jessica Cooperstone DOI:10.5281/zenodo.8409038 M+H 579.15 578.142 1 N/A N/A C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O XFZJEEAOWLFHDH-AVFWISQGSA-N N/A 1 Positive PHENOLICSDB 579.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H26O12 XFZJEEAOWLFHDH-UHFFFAOYSA-N XFZJEEAOWLFHDH Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Proanthocyanins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012079699
CCMSLIB00012374786 171 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.84028 3730000.0 0 79233.9 7 38.044 442.104 1 temp/spectra_filtered.mgf171 1 STL464062 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 480.148 479.14 1 N/A N/A CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(C)cc1)C(=O)O InChI=1S/C26H25NO6S/c1-14-4-6-16(7-5-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-21(25(29)30)8-9-34-3/h4-7,10,12-13,21H,8-9,11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m1/s1 SWMBSQOIQMEUOU-OAQYLSRUSA-N 1 Positive MSNLIB-POSITIVE 480.148 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H25NO6S SWMBSQOIQMEUOU-OAQYLSRUSA-N SWMBSQOIQMEUOU N/A N/A N/A Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012374786
CCMSLIB00005436047 161 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.840246 883500000.0 0 42707.6 12 14.0163 314.176 1 temp/spectra_filtered.mgf161 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00012472793 878 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.838769 4814700.0 0 20174.4 7 14.011 680.481 1 temp/spectra_filtered.mgf878 1 L-phenylalanine_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 694.492 347.246 1 N/A N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1 N/A 1 Positive CMMC-LIBRARY 694.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H33NO3 RKQUHHNIJVGMIG-IBGZPJMESA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472793
CCMSLIB00003138418 591 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.837865 5135200.0 0 965644.0 11 341.132 694.401 1 temp/spectra_filtered.mgf591 1 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 353.269 0.0 1 18465991 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 353.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138418
CCMSLIB00006118163 363 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.837841 225300.0 0 55719.6 8 15.9946 271.06 1 temp/spectra_filtered.mgf363 1 Luteolin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 287.055 0.0 1 N/A c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O 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 1 Positive BIRMINGHAM-UHPLC-MS-POS 287.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N IQPNAANSBPBGFQ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118163
CCMSLIB00012443642 682 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.836019 1433700.0 0 267230.0 9 143.056 392.272 1 temp/spectra_filtered.mgf682 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00012333962 123 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.834053 209750000.0 0 136126.0 6 35.964 300.16 1 temp/spectra_filtered.mgf123 1 Desvenlafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 264.196 263.189 1 N/A N/A CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 KYYIDSXMWOZKMP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 264.196 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H25NO2 KYYIDSXMWOZKMP-UHFFFAOYSA-N KYYIDSXMWOZKMP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012333962
CCMSLIB00012443642 841 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.833241 6395900.0 0 61830.4 9 33.0995 568.427 1 temp/spectra_filtered.mgf841 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00012443642 845 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.83293 4361400.0 0 91709.9 10 49.0948 584.422 1 temp/spectra_filtered.mgf845 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00005745114 537 spectra_filtered.mgf MASSBANK.mgf 0.832842 1642000.0 0 85319.7 6 30.0457 322.108 1 temp/spectra_filtered.mgf537 1 Massbank:PR300611 Palmatine ESI qTof Isolated Massbank Massbank M 352.154 0.0 1 N/A N/A COC1=C(OC)C=C2C(CC[N+]3=C2C=C2C=CC(OC)=C(OC)C2=C3)=C1 1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 N/A 3 Positive MASSBANK 352.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A QUCQEUCGKKTEBI-UHFFFAOYSA-N QUCQEUCGKKTEBI N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745114
CCMSLIB00005723134 619 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.832692 4212100.0 0 87261.2 12 33.961 355.227 1 temp/spectra_filtered.mgf619 1 NCGC00380882-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde [IIN-based on: CCMSLIB00000845779] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-H2O+H]+ 389.188 406.192 1 N/A N/A C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\\C(C)=C\\CC2=C(O)C(C=O)=C(C)C(Cl)=C2O InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1 N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 389.188 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H31ClO4 IJEHYEVNWOYGMS-WGUBEYSISA-N IJEHYEVNWOYGMS Organic oxygen compounds Organooxygen compounds Carbonyl compounds Meroterpenoids Tetraketide meroterpenoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723134
CCMSLIB00004699248 280 spectra_filtered.mgf MONA.mgf 0.832076 3002300.0 0 42853.6 16 30.0096 670.271 1 temp/spectra_filtered.mgf280 1 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008185 [M+NH4]+ 700.281 0.0 1 N/A N/A COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)ccc1OC1OC(CO)C(O)C(O)C1O InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21?,22?,23?,24?,25?,26?,27?,28?,29+,30+,31?,32?/m0/s1 N/A 3 positive MONA 700.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C32H42O16 ZJSJQWDXAYNLNS-XJUVHSKASA-N ZJSJQWDXAYNLNS N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699248
CCMSLIB00005436047 219 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.830746 31600000.0 0 48733.4 12 15.9939 344.186 1 temp/spectra_filtered.mgf219 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00000847896 141 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.830027 920400.0 0 59785.6 11 26.0144 409.114 1 temp/spectra_filtered.mgf141 1 NCGC00180273-02!7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 435.128 434.121 1 n/a n/a OC[C@H]1O[C@@H](OC2=C3C(=O)CC(OC3=CC(O)=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13?,16-,18-,19+,20-,21-/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 435.128 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H22O10 MFQIWHVVFBCURA-LKBAIHPRSA-N MFQIWHVVFBCURA Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847896
CCMSLIB00000076748 889 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.829846 40740000.0 0 47259.9 7 28.0378 621.307 1 temp/spectra_filtered.mgf889 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00010113148 90 spectra_filtered.mgf BERKELEY-LAB.mgf 0.828692 2247000.0 0 328948.0 6 152.995 312.108 1 temp/spectra_filtered.mgf90 1 CCG-208508 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 465.103 0.0 1 N/A N/A O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 """InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1""" N/A 3 Positive BERKELEY-LAB 465.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H20O12 OPJZLUXFQFQYAI-UHFFFAOYSA-N OPJZLUXFQFQYAI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113148
CCMSLIB00005723134 627 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.826118 3149000.0 0 87261.2 8 33.961 355.227 1 temp/spectra_filtered.mgf627 1 NCGC00380882-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde [IIN-based on: CCMSLIB00000845779] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-H2O+H]+ 389.188 406.192 1 N/A N/A C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\\C(C)=C\\CC2=C(O)C(C=O)=C(C)C(Cl)=C2O InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1 N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 389.188 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H31ClO4 IJEHYEVNWOYGMS-WGUBEYSISA-N IJEHYEVNWOYGMS Organic oxygen compounds Organooxygen compounds Carbonyl compounds Meroterpenoids Tetraketide meroterpenoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005723134
CCMSLIB00000078864 385 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.824802 6642200.0 0 3185.09 6 1.01331 317.127 1 temp/spectra_filtered.mgf385 1 Piplartine DI-ESI qTof Commercial Norberto Lopes Denise Silva M+H 318.14 317.126 1 20069-09-4 O=C(N1CCC=CC1=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2 InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ 3 Positive GNPS-LIBRARY 318.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000078864
CCMSLIB00010124181 585 spectra_filtered.mgf BERKELEY-LAB.mgf 0.824363 27332000.0 0 1.53897 12 0.000518799 337.108 1 temp/spectra_filtered.mgf585 1 CCG-208458 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 337.107 0.0 1 N/A N/A c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 """InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1""" N/A 3 Positive BERKELEY-LAB 337.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O6 PEYUIKBAABKQKQ-UHFFFAOYSA-N PEYUIKBAABKQKQ N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124181
CCMSLIB00005436047 134 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.822387 51593000.0 0 6028.81 12 1.97861 330.171 1 temp/spectra_filtered.mgf134 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00000076748 802 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.821116 74963600.0 0 12.9628 9 0.00769043 593.277 1 temp/spectra_filtered.mgf802 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00006123930 632 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.819984 52326000.0 0 287714.0 6 59.0375 264.233 1 temp/spectra_filtered.mgf632 1 (�)-alpha-Bisabolol - 40.0 eV ESI Orbitrap Isolated PI Data Collector Unknown 205.195 0.0 1 N/A N/A N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 205.195 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123930
CCMSLIB00006114467 88 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.81979 9033100.0 0 740528.0 6 120.022 282.098 1 temp/spectra_filtered.mgf88 1 N-Methylglutamate - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 162.076 0.0 1 N/A CN[C@@H](CCC(=O)O)C(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 162.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H11NO4 XLBVNMSMFQMKEY-BYPYZUCNSA-N XLBVNMSMFQMKEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114467
CCMSLIB00003139689 614 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.819639 936000.0 0 52830.4 8 24.0005 478.293 1 temp/spectra_filtered.mgf614 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1 53862354 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139689
CCMSLIB00000076748 810 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.819538 8122400.0 0 23637.1 9 14.0231 607.292 1 temp/spectra_filtered.mgf810 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00006439034 240 spectra_filtered.mgf BMDMS-NP.mgf 0.819266 3050600.0 0 44613.8 6 14.015 328.155 1 temp/spectra_filtered.mgf240 1 Laetanine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 314.14 313.131 1 N/A N/A OC=1C=C2C=3C(OC)=C(O)C=C4C3C(NCC4)CC2=CC1OC InChI=1S/C18H19NO4/c1-22-15-7-10-5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(16)11(10)8-13(15)20/h6-8,12,19-21H,3-5H2,1-2H3 N/A 1 Positive BMDMS-NP 314.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H19NO4 URQAEFLEDPPPFX-UHFFFAOYSA-N URQAEFLEDPPPFX N/A N/A N/A Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006439034
CCMSLIB00005745707 595 spectra_filtered.mgf MASSBANK.mgf 0.818024 10035000.0 0 904273.0 6 189.08 398.176 1 temp/spectra_filtered.mgf595 1 Massbank:PR310506 Chalcone ESI qTof Isolated Massbank Massbank M+H 209.096 0.0 1 N/A N/A O=C(C=CC1=CC=CC=C1)C1=CC=CC=C1 1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H N/A 3 Positive MASSBANK 209.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H12O DQFBYFPFKXHELB-UHFFFAOYSA-N DQFBYFPFKXHELB Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005745707
CCMSLIB00006684563 122 spectra_filtered.mgf MONA.mgf 0.81654 2353300.0 0 87879.0 7 29.9744 371.061 1 temp/spectra_filtered.mgf122 1 ESCULIN ESI qTof isolated MoNA MoNA:MoNA033014 M+H 341.087 0.0 1 N/A N/A C1=CC(=O)OC2=C1C=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O """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/t10-,12-,13+,14-,15-/m1/s1""" N/A 3 positive MONA 341.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16O9 XHCADAYNFIFUHF-TVKJYDDYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684563
CCMSLIB00010106258 344 spectra_filtered.mgf BERKELEY-LAB.mgf 0.816524 9105800.0 0 575625.0 6 183.126 501.26 1 temp/spectra_filtered.mgf344 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00012432214 842 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.816251 253400.0 0 166582.0 8 117.015 585.427 1 temp/spectra_filtered.mgf842 1 CHEBI:181245 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 702.442 684.408 1 N/A N/A CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3 RCCBGOMNZWYBTJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 702.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N RCCBGOMNZWYBTJ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432214
CCMSLIB00010058733 696 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.815696 17426100.0 0 256200.0 16 162.053 794.578 1 temp/spectra_filtered.mgf696 1 DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+NH4 632.525 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 632.525 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010058733
CCMSLIB00012283573 664 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.814749 1914100.0 0 287384.0 8 148.11 367.263 1 temp/spectra_filtered.mgf664 1 alisol A 24-acetate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 515.373 532.376 1 N/A N/A CC(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 WXHUQVMHWUQNTG-JSWHPQHOSA-N 1 Positive MSNLIB-POSITIVE 515.373 UPDATE-SINGLE-ANNOTATED-GOLD Gold C32H52O6 WXHUQVMHWUQNTG-JSWHPQHOSA-N WXHUQVMHWUQNTG Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids|Fusidane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012283573
CCMSLIB00005722288 582 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.813404 1270200.0 0 45396.9 9 16.0314 337.108 1 temp/spectra_filtered.mgf582 1 NCGC00180457-02!4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one [IIN-based on: CCMSLIB00000847667] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-H2O+H]+ 353.139 370.142 1 N/A N/A COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)C=C1 InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 353.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H22O6 IYBDDRJHJMFFBB-UHFFFAOYSA-N IYBDDRJHJMFFBB Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722288
CCMSLIB00000076748 879 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.813153 77607700.0 0 47260.0 7 28.0379 621.307 1 temp/spectra_filtered.mgf879 1 Pheophorbide A LC-ESI qTof Commercial Pieter Dorrestein Jimmy Yi Zeng M+H 593.269 592.268 1 15664-29-6 5323510 CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41) 3 Positive GNPS-LIBRARY 593.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O5 OINDWIFDMFYGDX-UHFFFAOYSA-N OINDWIFDMFYGDX Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Carbazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000076748
CCMSLIB00000849000 330 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.812684 2476800.0 0 113907.0 11 46.0422 450.249 1 temp/spectra_filtered.mgf330 1 NCGC00380478-01!(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 404.207 386.173 1 n/a n/a COC1=C(OC)C=C(C=C1)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C4=CC(OC)=C(OC)C=C4 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 404.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26O6 PEUUVVGQIVMSAW-RZTYQLBFSA-N PEUUVVGQIVMSAW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849000
CCMSLIB00010122956 643 spectra_filtered.mgf BERKELEY-LAB.mgf 0.812032 3912000.0 0 1.93342 6 0.000396729 205.195 1 temp/spectra_filtered.mgf643 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1 N/A N/A CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" N/A 3 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956
CCMSLIB00008851205 74 spectra_filtered.mgf IQAMDB.mgf 0.810591 3884700.0 0 90941.3 6 30.0262 300.145 1 temp/spectra_filtered.mgf74 1 Anomuricine LC-ESI qTof Isolated Beniddir/Le Pogam Le Pogam M+H 330.171 329.163 1 N/A N/A COC1=CC=C(C[C@]2([H])NCCC3=C2C=C(OC)C(OC)=C3O)C=C1 InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3/t16-/m0/s1 N/A 3 Positive IQAMDB 330.171 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO4 SQMUQBYKHDACDD-INIZCTEOSA-N SQMUQBYKHDACDD Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851205
CCMSLIB00012475058 854 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.809906 2079300.0 0 49195.2 6 15.9955 341.138 1 temp/spectra_filtered.mgf854 1 Knemolic acid B LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H-H2O 325.143 0.0 1 OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1 InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23) DVFSVQXMSUTLSZ-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 325.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O5 DVFSVQXMSUTLSZ-UHFFFAOYSA-N DVFSVQXMSUTLSZ N/A N/A N/A Lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475058
CCMSLIB00010106258 434 spectra_filtered.mgf BERKELEY-LAB.mgf 0.808241 54036000.0 0 3165.68 6 1.00711 317.127 1 temp/spectra_filtered.mgf434 1 Piperlongumine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 318.134 0.0 1 N/A N/A COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC """InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""" N/A 3 Positive BERKELEY-LAB 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010106258
CCMSLIB00005722714 659 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.806981 6087900.0 0 5908.97 13 2.0162 343.227 1 temp/spectra_filtered.mgf659 1 NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based: Match] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-H2O+H]+ 341.211 358.215 1 N/A N/A CC(C)=CCC\\C(C)=C\\CC(O)C(\\C)=C\\CC1=C(O)C=CC(=C1)C(O)=O InChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/b16-8+,17-9+ N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 341.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30O4 LSQRGMPMJOCLHX-GONBZBRSSA-N LSQRGMPMJOCLHX Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Meroterpenoids Merosesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005722714
CCMSLIB00010076562 891 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.805669 26149600.0 0 255386.0 16 162.053 796.594 1 temp/spectra_filtered.mgf891 1 DG(18:2/0:0/18:2); [M+NH4]+ C39H72N1O5 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+NH4 634.541 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 634.541 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076562
CCMSLIB00012445334 695 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.80512 1460700.0 0 458033.0 8 339.138 401.284 1 temp/spectra_filtered.mgf695 1 NCGC00380920-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 740.422 722.388 1 N/A N/A CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C InChI=1S/C38H58O13/c1-18(40)49-29-20(41)14-33(4)22(32(29,2)3)10-11-34(5)23(33)9-8-19-28-36(7,47)37(17-48-30-27(45)26(44)25(43)21(16-39)50-30)12-13-38(28,31(46)51-37)24(42)15-35(19,34)6/h8,20-30,39,41-45,47H,9-17H2,1-7H3/t20?,21-,22?,23?,24?,25-,26+,27-,28?,29?,30-,33?,34?,35?,36?,37?,38?/m1/s1 LEQXEFGUWIFCPS-UHSOLSLDSA-N 1 Positive MSNLIB-POSITIVE 740.422 UPDATE-SINGLE-ANNOTATED-GOLD Gold C38H58O13 LEQXEFGUWIFCPS-UHSOLSLDSA-N LEQXEFGUWIFCPS Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012445334
CCMSLIB00010104123 382 spectra_filtered.mgf BERKELEY-LAB.mgf 0.804974 1014100.0 0 343423.0 6 108.917 426.067 1 temp/spectra_filtered.mgf382 1 """(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 317.15 0.0 1 N/A N/A COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC """InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+""" N/A 3 Positive BERKELEY-LAB 317.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H20N2O4 SRWKSZVFPVIAGB-UHFFFAOYSA-N SRWKSZVFPVIAGB N/A N/A N/A Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104123
CCMSLIB00012447608 730 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.804583 3003800.0 0 174748.0 6 87.94 415.3 1 temp/spectra_filtered.mgf730 1 CHEBI:181076 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+Na]+ 503.24 480.251 1 N/A N/A CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C InChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21?,22?,23?,24-,25+,29-/m1/s1 WTURHHSEHGCTBS-OMKDOCLMSA-N 1 Positive MSNLIB-POSITIVE 503.24 UPDATE-SINGLE-ANNOTATED-GOLD Gold C29H36O6 WTURHHSEHGCTBS-OMKDOCLMSA-N WTURHHSEHGCTBS Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Lathyrane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012447608
CCMSLIB00006114078 504 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.804205 54254000.0 0 53402.3 6 11.0052 217.086 1 temp/spectra_filtered.mgf504 1 dl-3-Indolelactic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 206.081 0.0 1 N/A c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 206.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N XGILAAMKEQUXLS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114078
CCMSLIB00010122925 661 spectra_filtered.mgf BERKELEY-LAB.mgf 0.802362 4036700.0 0 2195090.0 6 428.186 623.251 1 temp/spectra_filtered.mgf661 1 ferulic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.065 0.0 1 N/A N/A COc1cc(C=CC(=O)O)ccc1O """InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+""" N/A 3 Positive BERKELEY-LAB 195.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N KSEBMYQBYZTDHS 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:CCMSLIB00010122925
CCMSLIB00006114078 459 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.801655 24511000.0 0 53402.8 6 11.0053 217.086 1 temp/spectra_filtered.mgf459 1 dl-3-Indolelactic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 206.081 0.0 1 N/A c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 206.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N XGILAAMKEQUXLS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006114078
CCMSLIB00012342517 392 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.801569 776500.0 0 250920.0 6 83.8578 418.059 1 temp/spectra_filtered.mgf392 1 Cinoctramide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 334.201 333.194 1 N/A N/A COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+ MDGVCMGGLSOVIQ-MDZDMXLPSA-N 1 Positive MSNLIB-POSITIVE 334.201 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H27NO4 MDGVCMGGLSOVIQ-MDZDMXLPSA-N MDGVCMGGLSOVIQ N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012342517
CCMSLIB00012446314 164 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.800345 1461200.0 0 249974.0 6 133.036 399.166 1 temp/spectra_filtered.mgf164 1 NCGC00380580-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 532.202 514.169 1 N/A N/A CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C23H30O13/c1-12(26)33-20-14(9-24)35-23(11-25,21(20)31)36-22-19(30)18(29)17(28)15(34-22)10-32-16(27)8-7-13-5-3-2-4-6-13/h2-8,14-15,17-22,24-25,28-31H,9-11H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22-,23+/m1/s1 JNKDXWGGWNLKOD-BLFJEXFJSA-N 1 Positive MSNLIB-POSITIVE 532.202 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H30O13 JNKDXWGGWNLKOD-BLFJEXFJSA-N JNKDXWGGWNLKOD Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012446314
CCMSLIB00006678080 604 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.79999 10341300.0 0 330596.0 12 236.212 478.293 1 temp/spectra_filtered.mgf604 1 PE-DAG (16:1/18:2) LC-ESI Orbitrap Other S Ding Su Ding M+H 714.506 714.506 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 714.506 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678080
CCMSLIB00012432703 578 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.799726 21792500.0 0 94208.8 6 26.0166 302.176 1 temp/spectra_filtered.mgf578 1 (4E)-N-Isobutyl-5-(1,3-benzodioxol-5-yl)-4-pentenamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 276.159 275.152 1 N/A N/A CC(C)CNC(=O)CC/C=C/c1cc2c(cc1)OCO2 InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,17,18)/b5-3+ ZECKKAHILSTZLB-HWKANZROSA-N 1 Positive MSNLIB-POSITIVE 276.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H21NO3 ZECKKAHILSTZLB-HWKANZROSA-N ZECKKAHILSTZLB N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432703
CCMSLIB00012475058 864 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.798835 6175000.0 0 49195.6 6 15.9956 341.139 1 temp/spectra_filtered.mgf864 1 Knemolic acid B LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H-H2O 325.143 0.0 1 OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1 InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23) DVFSVQXMSUTLSZ-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 325.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O5 DVFSVQXMSUTLSZ-UHFFFAOYSA-N DVFSVQXMSUTLSZ N/A N/A N/A Lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475058
CCMSLIB00012432214 844 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.797576 11265000.0 0 192218.0 8 135.022 567.42 1 temp/spectra_filtered.mgf844 1 CHEBI:181245 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 702.442 684.408 1 N/A N/A CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3 RCCBGOMNZWYBTJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 702.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N RCCBGOMNZWYBTJ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432214
CCMSLIB00000849957 147 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.794795 2217200.0 0 49780.0 6 17.975 379.064 1 temp/spectra_filtered.mgf147 1 NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+Na 361.089 338.1 1 n/a n/a O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 361.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O8 BMRSEYFENKXDIS-QHAYPTCMSA-N BMRSEYFENKXDIS Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849957
CCMSLIB00012269489 323 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.793159 6297400.0 0 978998.0 6 233.106 471.213 1 temp/spectra_filtered.mgf323 1 Cintriamide LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 238.107 237.1 1 N/A N/A COc1cc(C=CC(N)=O)cc(OC)c1OC """InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+""" LRLKZVMLJBNNPE-SNAWJCMRSA-N 1 Positive PRIVATE-LIB 238.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H15NO4 LRLKZVMLJBNNPE-UHFFFAOYSA-N LRLKZVMLJBNNPE Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Phenylpropanoids (C6-C3) Cinnamic acid amides Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269489
CCMSLIB00004715484 245 spectra_filtered.mgf MONA.mgf 0.791507 2152700.0 0 25197.2 13 14.0157 570.255 1 temp/spectra_filtered.mgf245 1 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024421 [M+NH4]+ 556.239 0.0 1 N/A N/A COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)29)21(30)15-11-36-25(14(15)9-27)13-4-6-17(19(8-13)35-2)37-26-24(33)23(32)22(31)20(10-28)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3 N/A 3 positive MONA 556.239 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34O12 AWTYKUNFPBFFHC-UHFFFAOYSA-N AWTYKUNFPBFFHC N/A N/A N/A Lignans Furanoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004715484
CCMSLIB00012475058 477 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.789999 44430000.0 0 49195.9 6 15.9957 341.139 1 temp/spectra_filtered.mgf477 1 Knemolic acid B LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H-H2O 325.143 0.0 1 OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1 InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23) DVFSVQXMSUTLSZ-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 325.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H22O5 DVFSVQXMSUTLSZ-UHFFFAOYSA-N DVFSVQXMSUTLSZ N/A N/A N/A Lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475058
CCMSLIB00010114577 303 spectra_filtered.mgf BERKELEY-LAB.mgf 0.787037 7098200.0 0 938743.0 6 139.997 289.129 1 temp/spectra_filtered.mgf303 1 (1R)-(-)-Nopol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 149.132 0.0 1 N/A N/A CC1(C)C2CC=C(CCO)C1C2 """InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1""" N/A 3 Positive BERKELEY-LAB 149.132 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18O ROKSAUSPJGWCSM-UHFFFAOYSA-N ROKSAUSPJGWCSM Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Pinane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114577
CCMSLIB00012432214 894 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.786603 19248100.0 0 192218.0 8 135.022 567.42 1 temp/spectra_filtered.mgf894 1 CHEBI:181245 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 702.442 684.408 1 N/A N/A CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3 RCCBGOMNZWYBTJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 702.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N RCCBGOMNZWYBTJ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432214
CCMSLIB00006560703 603 spectra_filtered.mgf BMDMS-NP.mgf 0.786243 8240000.0 0 8985.09 7 2.0583 231.138 1 temp/spectra_filtered.mgf603 1 p-methoxycinnamic acid ethyl ester ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 229.08 206.094 1 N/A N/A O=C(OCC)C=CC1=CC=C(OC)C=C1 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3 N/A 1 Positive BMDMS-NP 229.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14O3 DHNGCHLFKUPGPX-UHFFFAOYSA-N DHNGCHLFKUPGPX Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006560703
CCMSLIB00006439374 153 spectra_filtered.mgf BMDMS-NP.mgf 0.785688 27970000.0 0 103042.0 8 28.0399 300.16 1 temp/spectra_filtered.mgf153 1 Higenamine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 272.12 271.121 1 N/A N/A OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 N/A 1 Positive BMDMS-NP 272.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H17NO3 WZRCQWQRFZITDX-UHFFFAOYSA-N WZRCQWQRFZITDX Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006439374
CCMSLIB00012443642 694 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.784711 1899100.0 0 125356.0 9 67.1062 602.433 1 temp/spectra_filtered.mgf694 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00004698754 143 spectra_filtered.mgf MONA.mgf 0.78279 2948000.0 0 26028.2 6 11.1975 419.009 1 temp/spectra_filtered.mgf143 1 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007691 [M+NH4]+ 430.207 0.0 1 N/A N/A CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1 InChI=1S/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3/b8-5+/t11?,12?,15-,17-,18+,19-,20-/m1/s1 N/A 3 positive MONA 430.207 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H28O9 RMFDCHYDPYVNFA-AKVWERCLSA-N RMFDCHYDPYVNFA Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004698754
CCMSLIB00012280371 163 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.781514 8087800.0 0 341148.0 6 83.9854 330.17 1 temp/spectra_filtered.mgf163 1 Desvenlafaxine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-H2O]+ 246.185 263.189 1 N/A N/A CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 KYYIDSXMWOZKMP-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 246.185 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H25NO2 KYYIDSXMWOZKMP-UHFFFAOYSA-N KYYIDSXMWOZKMP Organic oxygen compounds Organooxygen compounds Alcohols and polyols Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012280371
CCMSLIB00000849000 328 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.780915 7627700.0 0 44558.8 11 18.011 422.218 1 temp/spectra_filtered.mgf328 1 NCGC00380478-01!(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 404.207 386.173 1 n/a n/a COC1=C(OC)C=C(C=C1)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C4=CC(OC)=C(OC)C=C4 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 404.207 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H26O6 PEUUVVGQIVMSAW-RZTYQLBFSA-N PEUUVVGQIVMSAW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849000
CCMSLIB00005777275 896 spectra_filtered.mgf MASSBANK.mgf 0.779682 4338600.0 0 22697.3 12 12.9704 584.421 1 temp/spectra_filtered.mgf896 1 Massbank:MSJ00113 Lycopene-5,6-diol ESI qTof Isolated Massbank Massbank M+H 571.451 0.0 1 N/A N/A CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(CCC=C(C)C)O)O)/C)/C)/C)C 1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+ N/A 3 Positive MASSBANK 571.451 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H58O2 BMVRDJXDSMPZGO-RGZXCSNFSA-N BMVRDJXDSMPZGO Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, Ψ-Ψ) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777275
CCMSLIB00006114729 433 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.777717 3568300.0 0 748535.0 6 178.968 418.059 1 temp/spectra_filtered.mgf433 1 (E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 239.091 0.0 1 N/A COc1cc(cc(c1OC)OC)/C=C/C(=O)O 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 1 Positive BIRMINGHAM-UHPLC-MS-POS 239.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006114729
CCMSLIB00006417315 437 spectra_filtered.mgf BMDMS-NP.mgf 0.777121 2583000.0 0 50644.1 6 10.9923 206.058 1 temp/spectra_filtered.mgf437 1 9-methoxy-7H-furo[3,2-g]chromen-7-one ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 217.05 216.042 1 N/A N/A O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 N/A 1 Positive BMDMS-NP 217.05 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H8O4 QXKHYNVANLEOEG-UHFFFAOYSA-N QXKHYNVANLEOEG Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006417315
CCMSLIB00010113342 358 spectra_filtered.mgf BERKELEY-LAB.mgf 0.777066 4504000.0 0 463844.0 6 96.0458 303.111 1 temp/spectra_filtered.mgf358 1 SINAPIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 207.065 0.0 1 N/A N/A COc1cc(C=CC(=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 3 Positive BERKELEY-LAB 207.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12O5 PCMORTLOPMLEFB-UHFFFAOYSA-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:CCMSLIB00010113342
CCMSLIB00005777287 897 spectra_filtered.mgf MASSBANK.mgf 0.776634 397900.0 0 19949.8 10 11.9983 613.423 1 temp/spectra_filtered.mgf897 1 Massbank:MSJ00114 Nostoxanthin ESI qTof Isolated Massbank Massbank M+H 601.425 0.0 1 N/A N/A CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)\C)\C)/C)/C 1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 N/A 3 Positive MASSBANK 601.425 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H56O4 JVPASJUYZJKFHY-HWFHZMFDSA-N JVPASJUYZJKFHY Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, β-β) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777287
CCMSLIB00000853579 848 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.774954 285100.0 0 636311.0 8 245.154 630.427 1 temp/spectra_filtered.mgf848 1 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 385.273 402.277 1 n/a n/a C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 385.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853579
CCMSLIB00003135590 645 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.772892 1774300.0 0 119469.0 10 65.9983 618.428 1 temp/spectra_filtered.mgf645 1 Spectral Match to .beta.-Cryptoxanthin from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M] 552.43 0.0 1 472708 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 552.43 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135590
CCMSLIB00005777272 898 spectra_filtered.mgf MASSBANK.mgf 0.77234 1056900.0 0 46098.5 9 26.9874 612.417 1 temp/spectra_filtered.mgf898 1 Massbank:MSJ00121 Antheraxanthin ESI qTof Isolated Massbank Massbank M+H 585.43 0.0 1 N/A N/A CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C 1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 N/A 3 Positive MASSBANK 585.43 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H56O3 OFNSUWBAQRCHAV-OYQUVCAXSA-N OFNSUWBAQRCHAV Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, β-β) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777272
CCMSLIB00010102114 290 spectra_filtered.mgf BERKELEY-LAB.mgf 0.771373 13572000.0 0 614973.0 6 107.038 281.092 1 temp/spectra_filtered.mgf290 1 2-oxindole-3-acetic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M-H2O+H 174.054 191.058 1 N/A N/A C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O """InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)""" N/A 3 Positive BERKELEY-LAB 174.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N ILGMGHZPXRDCCS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple oxindole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102114
CCMSLIB00012449886 184 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.76985 1227000.0 0 510764.0 6 237.084 227.092 1 temp/spectra_filtered.mgf184 1 NCGC00385424-01 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 464.176 446.142 1 N/A N/A COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O InChI=1S/C19H26O12/c1-19(2,18(25)26)31-17-15(23)14(22)13(21)11(30-17)7-29-16(24)8-5-9(27-3)12(20)10(6-8)28-4/h5-6,11,13-15,17,20-23H,7H2,1-4H3,(H,25,26)/t11-,13-,14+,15-,17+/m1/s1 JARGQHMSRBODMU-AQFIFQLPSA-N 1 Positive MSNLIB-POSITIVE 464.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H26O12 JARGQHMSRBODMU-AQFIFQLPSA-N JARGQHMSRBODMU Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012449886
CCMSLIB00010128701 678 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.769148 7214300.0 0 22943.0 7 13.9785 623.25 1 temp/spectra_filtered.mgf678 1 3.10S-Hydroxypheophorbide a LC-ESI Orbitrap Isolated Wolfender R. Huber M+H 609.272 0.0 1 OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1 3 Positive GNPS-LIBRARY 609.272 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O6 TXOKSKCKTYISQV-FHCXDJKBSA-N TXOKSKCKTYISQV Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128701
CCMSLIB00010119597 346 spectra_filtered.mgf BERKELEY-LAB.mgf 0.768615 11100000.0 0 0.432203 10 0.000106812 247.133 1 temp/spectra_filtered.mgf346 1 ABSCISIC ACID CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 247.133 0.0 1 N/A N/A CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O """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-""" N/A 3 Positive BERKELEY-LAB 247.133 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H20O4 JLIDBLDQVAYHNE-UHFFFAOYSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119597
CCMSLIB00012443882 304 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.766618 1413300.0 0 83639.4 6 39.9957 518.188 1 temp/spectra_filtered.mgf304 1 CHEBI:181517 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 478.192 460.158 1 N/A N/A O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 STSLPRRNSYCFTQ-JFRFVCMESA-N 1 Positive MSNLIB-POSITIVE 478.192 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H28O12 STSLPRRNSYCFTQ-JFRFVCMESA-N STSLPRRNSYCFTQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443882
CCMSLIB00012475056 648 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.766049 8549400.0 0 448281.0 7 125.158 404.353 1 temp/spectra_filtered.mgf648 1 Knemolone D LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H 279.195 0.0 1 OC1=C(C(C)=O)C(CCCCCCCCC)=CC(O)=C1 InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-14-11-15(19)12-16(20)17(14)13(2)18/h11-12,19-20H,3-10H2,1-2H3 JVLHSQZBYIOVOG-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 279.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H26O3 JVLHSQZBYIOVOG-UHFFFAOYSA-N JVLHSQZBYIOVOG N/A N/A N/A Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475056
CCMSLIB00010127350 160 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.765154 74672000.0 0 40959.5 7 14.0151 328.155 1 temp/spectra_filtered.mgf160 1 Magnoflorine LC-ESI Orbitrap Commercial Kellogg Kellogg M+ 342.17 342.171 1 2141-09-5 73337 C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C 1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 3 Positive GNPS-LIBRARY 342.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YLRXAIKMLINXQY-UHFFFAOYSA-O YLRXAIKMLINXQY N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010127350
CCMSLIB00010121500 329 spectra_filtered.mgf BERKELEY-LAB.mgf 0.764921 13134200.0 0 2.04932 11 0.000793457 387.181 1 temp/spectra_filtered.mgf329 1 """4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 387.18 0.0 1 N/A N/A COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC """InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""" N/A 3 Positive BERKELEY-LAB 387.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H26O6 PEUUVVGQIVMSAW-UHFFFAOYSA-N PEUUVVGQIVMSAW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121500
CCMSLIB00003136309 724 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.764476 4493900.0 0 4652.06 10 2.00681 429.373 1 temp/spectra_filtered.mgf724 1 Spectral Match to (+)-.alpha.-Tocopherol from NIST14 ESI Q-TOF Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 431.38 0.0 1 59029 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 431.38 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136309
CCMSLIB00012475056 521 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.763389 4205400.0 0 147080.0 6 41.0639 320.259 1 temp/spectra_filtered.mgf521 1 Knemolone D LC-ESI Orbitrap Isolated Wolfender Olivier Kirchhoffer M+H 279.195 0.0 1 OC1=C(C(C)=O)C(CCCCCCCCC)=CC(O)=C1 InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-14-11-15(19)12-16(20)17(14)13(2)18/h11-12,19-20H,3-10H2,1-2H3 JVLHSQZBYIOVOG-UHFFFAOYSA-N 3 Positive GNPS-LIBRARY 279.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H26O3 JVLHSQZBYIOVOG-UHFFFAOYSA-N JVLHSQZBYIOVOG N/A N/A N/A Aromatic polyketides Catechols with side chains Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012475056
CCMSLIB00004699751 55 spectra_filtered.mgf MONA.mgf 0.762762 847000.0 0 815073.0 6 899.523 204.087 1 temp/spectra_filtered.mgf55 1 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008688 [M+NH4]+ 1103.61 0.0 1 N/A N/A CC(O)=NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C54H87NO21/c1-24(57)55-34-39(64)38(63)30(23-71-47-43(36(61)28(59)22-70-47)75-45-41(66)35(60)27(58)21-69-45)73-44(34)74-33-12-13-51(6)31(50(33,4)5)11-14-53(8)32(51)10-9-25-26-19-49(2,3)15-17-54(26,18-16-52(25,53)7)48(68)76-46-42(67)40(65)37(62)29(20-56)72-46/h9,26-47,56,58-67H,10-23H2,1-8H3,(H,55,57) N/A 3 positive MONA 1103.61 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C54H87NO21 NFMZRMNYRASNPY-UHFFFAOYSA-N NFMZRMNYRASNPY Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004699751
CCMSLIB00003135029 790 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.762038 7806400.0 0 2803.74 13 2.01459 716.522 1 temp/spectra_filtered.mgf790 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 718.537 717.531 1 26662942 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 718.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135029
CCMSLIB00012311675 229 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.758132 3224700.0 0 899490.0 6 162.032 342.17 1 temp/spectra_filtered.mgf229 1 Mexiletine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 180.138 179.131 1 N/A N/A Cc1c(OCC(C)N)c(C)ccc1 InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 VLPIATFUUWWMKC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 180.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO VLPIATFUUWWMKC-UHFFFAOYSA-N VLPIATFUUWWMKC N/A N/A N/A Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012311675
CCMSLIB00004700245 414 spectra_filtered.mgf MONA.mgf 0.757374 9946000.0 0 356889.0 13 197.09 355.154 1 temp/spectra_filtered.mgf414 1 2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF009182 [M+NH4]+ 552.244 0.0 1 N/A N/A COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)cc1OC InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21?,22?,23?,24?,25-,26+,27?/m0/s1 N/A 3 positive MONA 552.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H34O11 KFFCKOBAHMGTMW-NXTKOJRFSA-N KFFCKOBAHMGTMW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004700245
CCMSLIB00005777275 850 spectra_filtered.mgf MASSBANK.mgf 0.756156 1976800.0 0 71688.5 11 40.9665 612.417 1 temp/spectra_filtered.mgf850 1 Massbank:MSJ00113 Lycopene-5,6-diol ESI qTof Isolated Massbank Massbank M+H 571.451 0.0 1 N/A N/A CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(CCC=C(C)C)O)O)/C)/C)/C)C 1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+ N/A 3 Positive MASSBANK 571.451 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H58O2 BMVRDJXDSMPZGO-RGZXCSNFSA-N BMVRDJXDSMPZGO Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, Ψ-Ψ) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777275
CCMSLIB00000849957 113 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.755286 1841500.0 0 49780.6 6 17.9752 379.064 1 temp/spectra_filtered.mgf113 1 NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+Na 361.089 338.1 1 n/a n/a O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 361.089 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O8 BMRSEYFENKXDIS-QHAYPTCMSA-N BMRSEYFENKXDIS Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000849957
CCMSLIB00010121499 520 spectra_filtered.mgf BERKELEY-LAB.mgf 0.751886 11623200.0 0 0.0 12 0.0 369.17 1 temp/spectra_filtered.mgf520 1 """4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 369.17 0.0 1 N/A N/A COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC """InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""" N/A 3 Positive BERKELEY-LAB 369.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H26O6 PEUUVVGQIVMSAW-UHFFFAOYSA-N PEUUVVGQIVMSAW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121499
CCMSLIB00012443642 846 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.751057 2824300.0 0 145886.0 9 78.0966 613.424 1 temp/spectra_filtered.mgf846 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00000853579 847 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.746441 662400.0 0 633698.0 8 244.147 629.42 1 temp/spectra_filtered.mgf847 1 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 385.273 402.277 1 n/a n/a C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 385.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853579
CCMSLIB00000851023 248 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.745846 7142400.0 0 326742.0 6 133.035 540.19 1 temp/spectra_filtered.mgf248 1 NCGC00169057-02_C17H26O11_Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 407.155 406.148 1 n/a n/a COC(=O)\C1=C\O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 407.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H26O11 KKSYAZCUYVRKML-IRDZEPHTSA-N KKSYAZCUYVRKML Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851023
CCMSLIB00005777311 729 spectra_filtered.mgf MASSBANK.mgf 0.742282 6661000.0 0 26319.9 7 14.9875 584.422 1 temp/spectra_filtered.mgf729 1 Massbank:MSJ00118 Zeaxanthin ESI qTof Isolated Massbank Massbank M+H 569.435 0.0 1 N/A N/A CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C 1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 N/A 3 Positive MASSBANK 569.435 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C40H56O2 JKQXZKUSFCKOGQ-QAYBQHTQSA-N JKQXZKUSFCKOGQ Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, β-β) Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777311
CCMSLIB00012355195 817 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.740895 6436500.0 0 885674.0 7 387.28 824.552 1 temp/spectra_filtered.mgf817 1 INT-767 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H-2H2O]+ 437.272 472.286 1 N/A N/A CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 InChI=1S/C25H44O6S/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30)/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1 XGIYOABXZNJOHV-APIYUPOTSA-N 1 Positive MSNLIB-POSITIVE 437.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H44O6S XGIYOABXZNJOHV-APIYUPOTSA-N XGIYOABXZNJOHV Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012355195
CCMSLIB00000080140 473 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0.737758 2076900.0 0 169.342 6 0.0371094 219.102 1 temp/spectra_filtered.mgf473 1 """MLS002473104-01!(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one""" LC-ESI qTof NIH Natural Product Library Dorrestein VVP/LMS M+H 219.139 218.131 1 N/A N/A C[C@@H]1Cc2cc(C)c(CCO)c(C)c2C1=O InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1 N/A 1 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY 219.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18O2 SJNCSXMTBXDZQA-SECBINFHSA-N SJNCSXMTBXDZQA Benzenoids Indanes Indanones Sesquiterpenoids Illudalane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000080140
CCMSLIB00012417104 587 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.736191 1330000.0 0 120611.0 6 38.0043 353.102 1 temp/spectra_filtered.mgf587 1 N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-2-methoxybenzamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 315.098 314.09 1 N/A N/A COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O InChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19) DUDMCOLAOVMIEZ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 315.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H14N2O5 DUDMCOLAOVMIEZ-UHFFFAOYSA-N DUDMCOLAOVMIEZ Organoheterocyclic compounds Isoindoles and derivatives Isoindolines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012417104
CCMSLIB00003135917 768 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.735811 7001900.0 0 1701260.0 8 519.305 824.552 1 temp/spectra_filtered.mgf768 1 Spectral Match to Stearidonic acid ethyl ester from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 305.247 304.24 1 119798446 N/A CCC=CCC=CCC=CCC=CCCCCC(=O)OCC InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 305.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32O2 RIDOSNBWMUADGT-UHFFFAOYSA-N RIDOSNBWMUADGT Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135917
CCMSLIB00012717563 892 spectra_filtered.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.734632 8330600.0 0 1188230.0 6 435.248 801.549 1 temp/spectra_filtered.mgf892 1 Candidate GABA-C18:2 (delta mass:262.2306) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 366.301 366.301 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 366.301 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012717563
CCMSLIB00004698741 375 spectra_filtered.mgf MONA.mgf 0.734495 10979000.0 0 5027.7 10 2.01691 403.176 1 temp/spectra_filtered.mgf375 1 6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF007678 [M+H]+ 401.159 0.0 1 N/A N/A COc1ccc(C2OCC3C(c4cc(OC)c5c(c4)OCO5)OCC23)cc1OC InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3 N/A 3 positive MONA 401.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H24O7 UTPBMRNHPNUBLT-UHFFFAOYSA-N UTPBMRNHPNUBLT N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004698741
CCMSLIB00005436047 126 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.732991 2379600.0 0 6028.53 9 1.97852 330.171 1 temp/spectra_filtered.mgf126 1 O-methylarmepavine LC-ESI qTof Crude KOOLEN/ANGOLINI ANGOLINI M+H 328.192 327.183 1 [H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1 3 Positive GNPS-LIBRARY 328.192 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H25NO3 LZJWNVLTWYMMDJ-GOSISDBHSA-N LZJWNVLTWYMMDJ Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436047
CCMSLIB00000851023 241 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.732409 8384600.0 0 361077.0 7 147.014 554.169 1 temp/spectra_filtered.mgf241 1 NCGC00169057-02_C17H26O11_Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 407.155 406.148 1 n/a n/a COC(=O)\C1=C\O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 407.155 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H26O11 KKSYAZCUYVRKML-IRDZEPHTSA-N KKSYAZCUYVRKML Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000851023
CCMSLIB00000847762 366 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.731117 3160100.0 0 2.59429 8 0.00088501 341.139 1 temp/spectra_filtered.mgf366 1 NCGC00347864-02!5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 341.138 358.142 1 n/a n/a COC1=CC=C(C=C1O)C2OCC3C2COC3C4=CC=C(OC)C(O)=C4 InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 341.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H22O6 VRHZMFGDDGFRLP-UHFFFAOYSA-N VRHZMFGDDGFRLP N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847762
CCMSLIB00000848177 296 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.729431 596500.0 0 198500.0 6 75.068 303.108 1 temp/spectra_filtered.mgf296 1 NCGC00169586-02!7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 378.176 360.142 1 n/a n/a CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(O)=O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6?,7?,9-,10?,11-,12+,13-,15?,16+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 378.176 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H24O9 DSXFHNSGLYXPNG-WUBGXZNDSA-N DSXFHNSGLYXPNG Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000848177
CCMSLIB00004713749 849 spectra_filtered.mgf MONA.mgf 0.728236 872400.0 0 489052.0 8 542.138 566.412 1 temp/spectra_filtered.mgf849 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022686 [M+NH4]+ 1108.55 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1108.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713749
CCMSLIB00000853579 870 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.726392 821100.0 0 472774.0 8 182.147 567.42 1 temp/spectra_filtered.mgf870 1 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M-H2O+H 385.273 402.277 1 n/a n/a C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 385.273 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000853579
CCMSLIB00012261903 528 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.725608 120276000.0 0 689302.0 7 131.027 321.113 1 temp/spectra_filtered.mgf528 1 hydrastinine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 190.086 207.09 1 N/A N/A CN1CCc2cc3c(cc2C1O)OCO3 """InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3""" YOJQZPVUNUQTDF-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 190.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 YOJQZPVUNUQTDF-UHFFFAOYSA-N YOJQZPVUNUQTDF N/A N/A N/A Tyrosine alkaloids Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261903
CCMSLIB00012435189 886 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.725386 19645900.0 0 530841.0 6 481.221 425.306 1 temp/spectra_filtered.mgf886 1 NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 906.527 888.493 1 N/A N/A COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H76O20/c1-23(56-39-36(52)33(49)30(46)26(20-42)59-39)15-11-10-14-17-24(57-40-37(53)34(50)31(47)27(21-43)60-40)16-12-8-6-4-3-5-7-9-13-18-25(19-29(45)55-2)58-41-38(54)35(51)32(48)28(22-44)61-41/h23-28,30-44,46-54H,3-22H2,1-2H3 BKEFKSNTAPNAHR-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 906.527 UPDATE-SINGLE-ANNOTATED-GOLD Gold C41H76O20 BKEFKSNTAPNAHR-UHFFFAOYSA-N BKEFKSNTAPNAHR Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides Sophorolipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012435189
CCMSLIB00004700244 246 spectra_filtered.mgf MONA.mgf 0.725204 1199200.0 0 324276.0 10 179.079 373.165 1 temp/spectra_filtered.mgf246 1 2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF009181 [M+NH4]+ 552.244 0.0 1 N/A N/A COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)cc1OC InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21?,22?,23?,24?,25-,26+,27?/m0/s1 N/A 3 positive MONA 552.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H34O11 KFFCKOBAHMGTMW-NXTKOJRFSA-N KFFCKOBAHMGTMW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004700244
CCMSLIB00012310125 79 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.724086 7209000.0 0 409515.0 7 154.005 222.061 1 temp/spectra_filtered.mgf79 1 2479-49-4 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 376.066 358.032 1 N/A N/A O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1 InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26) UITKHKNFVCYWNG-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 376.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H10O9 UITKHKNFVCYWNG-UHFFFAOYSA-N UITKHKNFVCYWNG Benzenoids Benzene and substituted derivatives Benzophenones Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012310125
CCMSLIB00004713752 658 spectra_filtered.mgf MONA.mgf 0.723653 10257900.0 0 625046.0 7 682.256 409.274 1 temp/spectra_filtered.mgf658 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022689 [M+H]+ 1091.53 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1091.53 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713752
CCMSLIB00012443642 469 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.722963 1227000.0 0 239234.0 8 128.068 407.259 1 temp/spectra_filtered.mgf469 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00005743823 383 spectra_filtered.mgf MASSBANK.mgf 0.722706 3162700.0 0 367542.0 6 116.927 435.061 1 temp/spectra_filtered.mgf383 1 Massbank:PR310505 Piperlongumine ESI qTof Isolated Massbank Massbank M+H 318.134 0.0 1 N/A N/A COC1=CC(C=CC(=O)N2CCC=CC2=O)=CC(OC)=C1OC 1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 N/A 3 Positive MASSBANK 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743823
CCMSLIB00005743823 426 spectra_filtered.mgf MASSBANK.mgf 0.722303 13474300.0 0 367542.0 7 116.927 435.061 1 temp/spectra_filtered.mgf426 1 Massbank:PR310505 Piperlongumine ESI qTof Isolated Massbank Massbank M+H 318.134 0.0 1 N/A N/A COC1=CC(C=CC(=O)N2CCC=CC2=O)=CC(OC)=C1OC 1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3 N/A 3 Positive MASSBANK 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-UHFFFAOYSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005743823
CCMSLIB00004713749 895 spectra_filtered.mgf MONA.mgf 0.722061 581300.0 0 489052.0 9 542.138 566.412 1 temp/spectra_filtered.mgf895 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022686 [M+NH4]+ 1108.55 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1108.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713749
CCMSLIB00003138718 826 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.717752 3050400.0 0 845867.0 9 280.205 611.468 1 temp/spectra_filtered.mgf826 1 Spectral Match to Eicosapentaenoic acid ethyl ester from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 331.263 330.256 1 86227476 N/A CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- N/A 3 Positive GNPS-NIST14-MATCHES 331.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H34O2 SSQPWTVBQMWLSZ-AAQCHOMXSA-N SSQPWTVBQMWLSZ Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138718
CCMSLIB00012432214 843 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.717043 5878500.0 0 169447.0 7 119.027 583.415 1 temp/spectra_filtered.mgf843 1 CHEBI:181245 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+NH4]+ 702.442 684.408 1 N/A N/A CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3 RCCBGOMNZWYBTJ-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 702.442 UPDATE-SINGLE-ANNOTATED-GOLD Gold C36H60O12 RCCBGOMNZWYBTJ-UHFFFAOYSA-N RCCBGOMNZWYBTJ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Cycloartane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012432214
CCMSLIB00010121500 327 spectra_filtered.mgf BERKELEY-LAB.mgf 0.717027 14889000.0 0 46515.8 10 18.01 369.17 1 temp/spectra_filtered.mgf327 1 """4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 387.18 0.0 1 N/A N/A COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC """InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""" N/A 3 Positive BERKELEY-LAB 387.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H26O6 PEUUVVGQIVMSAW-UHFFFAOYSA-N PEUUVVGQIVMSAW N/A N/A N/A Lignans Furofuranoid lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121500
CCMSLIB00004692249 312 spectra_filtered.mgf MONA.mgf 0.715948 318200.0 0 98956.5 6 31.0861 345.225 1 temp/spectra_filtered.mgf312 1 feruloyltyramine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001186 [M+H]+ 314.139 0.0 1 N/A N/A COc1cc(/C=C/C(O)=NCCc2ccc(O)cc2)ccc1O InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ N/A 3 positive MONA 314.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N NPNNKDMSXVRADT Benzenoids Phenols Methoxyphenols Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692249
CCMSLIB00004695446 468 spectra_filtered.mgf MONA.mgf 0.715166 923900.0 0 266938.0 6 72.1091 342.243 1 temp/spectra_filtered.mgf468 1 Methyl 3,4,5-trimethoxycinnamate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004383 [M+NH4]+ 270.134 0.0 1 N/A N/A COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+ N/A 3 positive MONA 270.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16O5 KLXHCGFNNUQTEY-AATRIKPKSA-N KLXHCGFNNUQTEY 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:CCMSLIB00004695446
CCMSLIB00006411177 321 spectra_filtered.mgf BMDMS-NP.mgf 0.713989 4210000.0 0 274805.0 7 79.9931 211.097 1 temp/spectra_filtered.mgf321 1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1 N/A N/A OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)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 N/A 1 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006411177
CCMSLIB00006678135 867 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.713855 5533900.0 0 1153.1 9 1.005 870.566 1 temp/spectra_filtered.mgf867 1 Pheophytin a LC-ESI Orbitrap Other S Ding Su Ding M+H 871.571 871.573 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 871.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678135
CCMSLIB00004720840 455 spectra_filtered.mgf MONA.mgf 0.713116 11041700.0 0 532944.0 6 169.548 487.682 1 temp/spectra_filtered.mgf455 1 Piplartine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF027259 [M+H]+ 318.134 0.0 1 N/A N/A COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ N/A 3 positive MONA 318.134 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N VABYUUZNAVQNPG N/A N/A N/A Lysine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720840
CCMSLIB00010110764 224 spectra_filtered.mgf BERKELEY-LAB.mgf 0.71311 4102800.0 0 178561.0 6 61.9791 285.124 1 temp/spectra_filtered.mgf224 1 """2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 347.103 0.0 1 N/A N/A N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 """InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2""" N/A 3 Positive BERKELEY-LAB 347.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze H3N DCECXXVEKNNRNY-UHFFFAOYSA-N DCECXXVEKNNRNY N/A N/A N/A Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110764
CCMSLIB00003136165 403 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.712911 3407800.0 0 502818.0 6 89.0264 266.081 1 temp/spectra_filtered.mgf403 1 Spectral Match to trans-Ferulic acid from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas M+H-H2O 177.055 194.058 1 537984 N/A COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ N/A 3 Positive GNPS-NIST14-MATCHES 177.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N KSEBMYQBYZTDHS 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:CCMSLIB00003136165
CCMSLIB00004713752 655 spectra_filtered.mgf MONA.mgf 0.712279 5308200.0 0 625045.0 7 682.256 409.274 1 temp/spectra_filtered.mgf655 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022689 [M+H]+ 1091.53 0.0 1 N/A N/A CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 N/A 3 positive MONA 1091.53 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C52H82O24 CJFSVYYGNWQUMQ-DBWNCVFDSA-N CJFSVYYGNWQUMQ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004713752
CCMSLIB00000847665 527 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.707626 6900200.0 0 40477.8 6 15.0233 356.126 1 temp/spectra_filtered.mgf527 1 NCGC00180457-02!4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 371.149 370.142 1 n/a n/a COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)C=C1 InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 371.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H22O6 IYBDDRJHJMFFBB-UHFFFAOYSA-N IYBDDRJHJMFFBB Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847665
CCMSLIB00006678135 836 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.707449 1884600.0 0 1153.31 9 1.00519 870.566 1 temp/spectra_filtered.mgf836 1 Pheophytin a LC-ESI Orbitrap Other S Ding Su Ding M+H 871.571 871.573 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 871.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678135
CCMSLIB00000848041 745 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.706958 115910000.0 0 86809.9 7 33.9603 357.243 1 temp/spectra_filtered.mgf745 1 NCGC00380640-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 391.203 390.196 1 n/a n/a CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(C=O)=C(C)C(Cl)=C1O InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 391.203 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H31ClO3 MHWOMRMBQGSTFS-JTCWOHKRSA-N MHWOMRMBQGSTFS Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Meroterpenoids Tetraketide meroterpenoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000848041
CCMSLIB00003135029 736 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.705197 3254200.0 0 111473.0 14 80.0973 638.44 1 temp/spectra_filtered.mgf736 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 718.537 717.531 1 26662942 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 718.537 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C39H76NO8P FHQVHHIBKUMWTI-OTMQOFQLSA-N FHQVHHIBKUMWTI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135029
CCMSLIB00012443642 611 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.704725 3877100.0 0 155235.0 10 83.1015 618.429 1 temp/spectra_filtered.mgf611 1 CHEBI:181879 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 535.327 534.319 1 N/A N/A CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1 InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1 IXIMDUAPYHOVHL-QQQCTMDWSA-N 1 Positive MSNLIB-POSITIVE 535.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N IXIMDUAPYHOVHL Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012443642
CCMSLIB00012311677 242 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.703721 1429800.0 0 910680.0 6 164.048 344.186 1 temp/spectra_filtered.mgf242 1 Mexiletine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 180.138 179.131 1 N/A N/A Cc1c(OCC(C)N)c(C)ccc1 InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3 VLPIATFUUWWMKC-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 180.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H17NO VLPIATFUUWWMKC-UHFFFAOYSA-N VLPIATFUUWWMKC N/A N/A N/A Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012311677
CCMSLIB00010128701 862 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.703174 49040300.0 0 46004.8 9 28.0294 637.301 1 temp/spectra_filtered.mgf862 1 3.10S-Hydroxypheophorbide a LC-ESI Orbitrap Isolated Wolfender R. Huber M+H 609.272 0.0 1 OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1 3 Positive GNPS-LIBRARY 609.272 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C35H36N4O6 TXOKSKCKTYISQV-FHCXDJKBSA-N TXOKSKCKTYISQV Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128701
CCMSLIB00005724964 187 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.70281 3319600.0 0 189392.0 8 108.196 463.084 1 temp/spectra_filtered.mgf187 1 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero 2M+H 571.28 285.137 1 N/A N/A COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 N/A 1 Positive GNPS-LIBRARY 571.28 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO3 LVVKXRQZSRUVPY-UHFFFAOYSA-N LVVKXRQZSRUVPY Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Tyrosine alkaloids Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724964
CCMSLIB00003136313 762 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.702769 1775800.0 0 608203.0 10 373.122 986.605 1 temp/spectra_filtered.mgf762 1 Spectral Match to Dilinolenin (9c,12c,15c) from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 613.483 0.0 1 35098841 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 613.483 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136313
CCMSLIB00004693357 260 spectra_filtered.mgf MONA.mgf 0.701534 8543700.0 0 359175.0 8 194.042 346.202 1 temp/spectra_filtered.mgf260 1 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002294 [M+NH4]+ 540.244 0.0 1 N/A N/A COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 N/A 3 positive MONA 540.244 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34O11 RWEVZSYWIIZZFV-UHFFFAOYSA-N RWEVZSYWIIZZFV N/A N/A N/A Lignans Neolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004693357
CCMSLIB00006678135 858 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.700774 2561200.0 0 1153.45 9 1.00531 870.566 1 temp/spectra_filtered.mgf858 1 Pheophytin a LC-ESI Orbitrap Other S Ding Su Ding M+H 871.571 871.573 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 871.571 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678135
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664572142 014760 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 015026 0 ustar root root
nf_output/GNPS-D2-AMINO-LIPID-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664572137 016727 0 ustar root root
nf_output/CASMI.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 013741 0 ustar root root
nf_output/GNPS-FAULKNERLEGACY.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 015746 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 016317 0 ustar root root
nf_output/CMMC-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014726 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572141 022161 0 ustar root root
nf_output/LDB_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 014770 0 ustar root root
nf_output/MASSBANK.mgf.tsv 0000644 0000000 0000000 00000000001 14664572141 014305 0 ustar root root
nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv 0000644 0000000 0000000 00000000001 14664572140 020300 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14664574442 014006 5 ustar root root nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000117055 14664572156 017551 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
3 6 1 0.8118 -23.016
4 6 1 0.7195 -27.995
4 5 1 0.7623 23.016
439 442 2 0.8424 -8.008
442 453 2 0.8247 235.533
442 505 2 0.8343 62.874
442 561 2 0.8821 107.932
352 534 2 0.9897 15.995
378 534 2 0.9298 45.058
387 534 2 0.984 0.000
400 534 2 0.9884 2.016
452 534 2 0.9843 0.000
458 534 2 0.9485 -11.964
463 534 2 0.984 2.016
467 534 2 0.9509 149.048
503 534 2 0.9487 -13.979
511 534 2 0.9859 0.000
428 439 2 0.8059 -276.123
352 452 2 0.984 15.995
387 452 2 0.9954 0.000
400 452 2 0.9816 2.016
452 458 2 0.9442 11.964
452 463 2 0.9951 -2.016
452 467 2 0.9474 -149.048
452 503 2 0.9514 13.979
452 511 2 0.9954 0.000
293 561 2 0.8402 -146.037
356 561 2 0.899 -168.079
398 561 2 0.9281 -270.053
505 561 2 0.9113 45.058
382 427 2 0.9063 79.973
423 427 2 0.9004 79.973
424 427 2 0.9245 -1.000
352 378 2 0.9356 -29.063
352 387 2 0.9857 15.995
352 400 2 0.987 13.979
352 458 2 0.9433 27.959
352 463 2 0.98 13.979
352 467 2 0.9603 -133.053
352 503 2 0.9475 29.974
352 511 2 0.9869 15.995
378 511 2 0.9283 45.058
387 511 2 0.9955 0.000
400 511 2 0.9817 2.016
458 511 2 0.9459 -11.964
463 511 2 0.9945 2.016
467 511 2 0.9525 149.048
503 511 2 0.9519 -13.979
378 458 2 0.929 57.021
387 458 2 0.9434 11.964
400 458 2 0.9522 13.979
458 463 2 0.9497 -13.979
458 467 2 0.9424 -161.011
458 503 2 0.952 2.016
356 382 2 0.8961 41.115
378 382 2 0.9339 -62.875
382 398 2 0.9458 60.859
382 423 2 0.9537 -0.000
382 424 2 0.9193 80.973
332 344 2 0.877 -46.042
392 433 2 0.9162 -0.000
433 439 2 0.8777 -317.126
293 323 2 0.8997 18.010
293 505 2 0.8161 -191.095
356 398 2 0.9328 101.975
378 398 2 0.9674 -2.016
398 423 2 0.9366 -60.860
398 424 2 0.9081 20.114
398 467 2 0.9521 -101.974
392 439 2 0.8466 -317.126
423 424 2 0.9098 80.973
356 378 2 0.9447 103.990
387 503 2 0.9509 13.979
400 503 2 0.9397 15.995
463 503 2 0.9497 15.995
378 400 2 0.933 43.042
387 400 2 0.9793 -2.016
400 463 2 0.9817 0.000
400 467 2 0.954 -147.032
378 463 2 0.9291 43.042
387 463 2 0.9949 -2.016
463 467 2 0.9576 -147.032
323 332 2 0.9724 15.995
378 467 2 0.9809 -103.990
387 467 2 0.9485 -149.048
841 850 3 0.8838 -43.991
846 850 3 0.9116 1.006
849 850 3 0.8798 -46.006
850 897 3 0.8856 -1.006
850 898 3 0.9496 0.000
611 896 3 0.8929 34.007
622 896 3 0.9027 34.007
694 896 3 0.9265 18.012
841 896 3 0.9244 -15.995
843 896 3 0.9042 -1.006
844 896 3 0.8938 -17.001
845 896 3 0.9733 0.000
846 896 3 0.9042 29.002
874 896 3 0.927 0.000
894 896 3 0.8991 -17.001
683 846 3 0.9057 -220.145
694 846 3 0.903 -10.990
729 846 3 0.9008 -29.001
841 846 3 0.9516 -44.997
844 846 3 0.9483 -46.003
846 894 3 0.9539 46.004
846 897 3 0.9142 0.000
846 898 3 0.8998 1.006
630 833 3 0.9315 0.000
819 833 3 0.8578 15.995
830 833 3 0.8389 15.995
833 843 3 0.8832 0.000
833 874 3 0.867 -1.006
709 815 3 0.8833 0.000
720 815 3 0.8907 0.000
725 815 3 0.8903 0.000
727 815 3 0.9048 -0.001
734 815 3 0.9011 -0.001
750 815 3 0.9064 -0.000
803 815 3 0.9207 -0.000
815 824 3 0.9101 15.995
815 828 3 0.8983 0.000
815 851 3 0.8908 0.002
662 842 3 0.8543 14.990
842 847 3 0.8525 -43.992
842 848 3 0.8459 -44.999
664 844 3 0.8862 -200.157
679 844 3 0.9101 -192.152
683 844 3 0.919 -174.141
706 844 3 0.8893 -192.152
730 844 3 0.9111 -152.120
841 844 3 0.9225 1.006
843 844 3 0.8914 15.995
844 894 3 0.9776 0.000
469 674 3 0.8603 -2.015
655 674 3 0.9363 0.000
658 674 3 0.932 0.000
593 720 3 0.8826 -1.007
665 720 3 0.884 18.010
703 720 3 0.8674 18.010
709 720 3 0.9888 0.000
720 725 3 0.9676 -0.000
720 727 3 0.9751 0.001
720 734 3 0.9782 0.001
720 750 3 0.9797 0.000
720 824 3 0.8952 15.995
663 683 3 0.9185 -44.026
664 683 3 0.9243 -26.016
679 683 3 0.9713 -18.010
682 683 3 0.9166 -1.007
683 706 3 0.9526 18.010
683 716 3 0.9349 -0.000
683 730 3 0.9509 -22.021
683 894 3 0.9226 -174.141
611 645 3 0.8749 0.000
622 645 3 0.8964 0.000
645 662 3 0.8858 18.011
645 694 3 0.8913 15.995
645 849 3 0.8864 52.017
645 897 3 0.862 5.005
665 681 3 0.9345 0.000
665 689 3 0.9589 0.000
665 703 3 0.9736 0.000
665 709 3 0.8834 18.010
665 725 3 0.8813 18.010
665 727 3 0.893 18.011
665 734 3 0.8917 18.011
665 750 3 0.8977 18.011
665 824 3 0.8911 34.006
613 634 3 0.9533 0.000
623 634 3 0.9571 0.000
634 735 3 0.8589 0.000
634 804 3 0.9572 0.000
634 819 3 0.9183 -0.000
634 830 3 0.9037 0.000
634 831 3 0.8025 165.128
634 851 3 0.8267 -1.006
634 852 3 0.9563 0.000
609 706 3 0.929 -48.036
663 706 3 0.9338 -26.016
664 706 3 0.927 -8.005
679 706 3 0.9659 -0.000
682 706 3 0.8779 17.003
706 716 3 0.9418 -18.010
706 730 3 0.9267 -40.031
613 852 3 0.9724 0.000
623 852 3 0.9398 0.000
735 852 3 0.9004 0.000
804 852 3 0.9584 0.000
819 852 3 0.9502 0.000
830 852 3 0.8983 0.000
851 852 3 0.8424 1.006
593 734 3 0.8895 -1.007
703 734 3 0.8795 18.011
709 734 3 0.9766 0.001
725 734 3 0.9692 0.001
727 734 3 0.9782 0.000
734 750 3 0.9817 -0.000
734 824 3 0.9029 15.995
703 824 3 0.8783 34.005
709 824 3 0.8884 15.995
725 824 3 0.8925 15.995
727 824 3 0.9047 15.995
750 824 3 0.9082 15.995
824 874 3 0.9162 0.001
613 828 3 0.8449 -1.007
803 828 3 0.9847 0.000
828 851 3 0.9115 0.001
681 689 3 0.9578 -0.000
689 703 3 0.9607 0.000
609 664 3 0.887 -40.031
663 664 3 0.9141 -18.010
664 679 3 0.9266 -8.005
664 682 3 0.8856 -25.008
664 695 3 0.886 -34.021
664 716 3 0.9193 -26.016
664 730 3 0.946 -48.037
803 851 3 0.9204 0.001
630 874 3 0.8656 -1.006
845 874 3 0.9188 0.000
609 716 3 0.9202 -66.047
663 716 3 0.9272 -44.026
679 716 3 0.9309 -18.010
682 716 3 0.8845 -1.007
695 716 3 0.8846 8.005
716 730 3 0.9287 -22.021
849 898 3 0.8729 -46.006
897 898 3 0.8812 1.006
708 733 3 0.8204 0.000
719 733 3 0.7983 0.000
728 733 3 0.8944 0.000
733 751 3 0.868 -0.000
609 730 3 0.8878 -88.068
663 730 3 0.9366 -66.047
679 730 3 0.9326 -40.031
730 894 3 0.9114 -152.120
708 751 3 0.8881 0.000
719 751 3 0.8804 0.000
728 751 3 0.9084 -0.000
751 895 3 0.8132 17.003
609 695 3 0.8589 -74.052
682 695 3 0.8598 -9.013
805 831 3 0.94 0.000
708 719 3 0.9635 0.000
719 728 3 0.8861 0.000
611 845 3 0.8959 34.007
622 845 3 0.8984 34.006
694 845 3 0.9253 18.011
841 845 3 0.9218 -15.995
843 845 3 0.9164 -1.007
845 894 3 0.8882 17.002
469 832 3 0.7821 -28.030
831 832 3 0.7993 -1.007
593 819 3 0.8976 0.000
613 819 3 0.9271 0.000
623 819 3 0.9228 -0.000
630 819 3 0.8683 -15.995
735 819 3 0.9414 -0.000
804 819 3 0.9283 -0.000
819 830 3 0.9192 0.000
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703 727 3 0.8738 18.011
709 727 3 0.9722 0.001
725 727 3 0.9749 0.001
727 750 3 0.9859 -0.000
609 663 3 0.9063 -22.021
609 679 3 0.908 -48.036
593 622 3 0.8659 -19.018
593 630 3 0.8871 15.995
593 709 3 0.8775 -1.007
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593 735 3 0.9308 0.000
593 750 3 0.8941 -1.007
613 830 3 0.8722 0.000
623 830 3 0.9085 0.000
735 830 3 0.8961 -0.000
804 830 3 0.8937 -0.000
611 622 3 0.9712 0.000
622 694 3 0.9057 15.995
622 729 3 0.9168 34.006
622 843 3 0.8994 35.013
663 679 3 0.928 -26.016
679 682 3 0.8975 -17.003
679 894 3 0.9174 -192.151
662 847 3 0.8533 -29.002
849 895 3 0.8827 -0.000
870 895 3 0.8294 1.008
663 682 3 0.8618 -43.019
703 725 3 0.8695 18.010
709 725 3 0.9667 0.000
725 750 3 0.976 0.001
694 841 3 0.9017 34.007
729 841 3 0.9077 15.996
841 894 3 0.9279 1.007
841 897 3 0.8875 -44.997
708 728 3 0.9029 0.000
469 655 3 0.8522 -2.016
469 658 3 0.8586 -2.015
703 750 3 0.8757 18.010
709 750 3 0.9765 0.001
847 848 3 0.8564 -1.007
613 623 3 0.9324 0.000
613 735 3 0.8646 0.000
613 804 3 0.9586 0.000
613 851 3 0.841 -1.006
611 843 3 0.8982 35.013
630 843 3 0.8841 0.000
694 843 3 0.888 19.018
843 894 3 0.8979 15.995
681 703 3 0.9362 0.000
655 658 3 0.9877 0.000
611 694 3 0.8993 15.995
611 729 3 0.9241 34.006
703 709 3 0.871 18.010
623 735 3 0.87 0.000
630 735 3 0.8556 -15.995
735 804 3 0.869 0.000
694 729 3 0.8875 18.011
729 894 3 0.8923 17.003
623 804 3 0.9453 0.000
623 851 3 0.8248 -1.006
694 894 3 0.8882 35.013
804 851 3 0.836 -1.006
384 447 4 0.9918 0.000
447 507 4 0.769 -0.000
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384 507 4 0.7698 -0.000
502 507 4 0.7907 -30.010
507 536 4 0.9118 0.000
507 670 4 0.7098 181.001
507 684 4 0.7502 181.001
384 536 4 0.7873 0.000
492 529 4 0.8879 -0.000
497 529 4 0.8027 -30.011
529 545 4 0.7256 60.021
492 497 4 0.8276 30.010
492 536 4 0.8365 0.000
492 545 4 0.7404 60.021
536 670 4 0.7639 181.001
670 675 4 0.8138 0.000
670 684 4 0.8676 0.000
502 536 4 0.7157 -30.010
497 545 4 0.8903 30.010
536 675 4 0.7712 181.001
536 684 4 0.7994 181.001
675 684 4 0.8168 0.000
9 21 5 0.7205 -67.975
21 22 5 0.7535 -95.970
21 23 5 0.7101 -113.981
21 25 5 0.8249 -1.001
177 290 5 0.8329 13.979
175 251 5 0.8424 0.000
251 310 5 0.7379 -28.031
88 106 5 0.7445 46.006
99 106 5 0.933 -0.000
106 220 5 0.7123 34.042
9 13 5 0.9057 -1.998
13 14 5 0.8781 -23.016
13 175 5 0.7455 -90.085
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nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14664572144 015266 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000261 14664572144 016631 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=6
TOLERANCE_PEAK=0.01
TOLERANCE_PM=0.01
PAIRS_MIN_COSINE=0.7
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=spectra_filtered.mgf
IDX_START=0
IDX_END=898
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nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00004347417 14664574442 021344 0 ustar root root
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63019.995
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4.08
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6
Paprazine
O=C(C=CC1=CC=C(O)C=C1)NCCC2=CC=C(O)C=C2
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)
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2701326.0
2671727.8
221.0812
9.07
9.07
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
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221791.35
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318.1553
2.73
2.73
0
39
Salidroside
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
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24
NCGC00180457-02!4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one [IIN-based on: CCMSLIB00000847667]
COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)C=C1
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26444.971666666668
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10
5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O
InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)
96941.86
62649.37333333333
0.0
113712.71
72617.22
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330.2069
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0
15
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99525.77
341.1389
7.66
7.66
0
24
NCGC00347864-02!5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
COC1=CC=C(C=C1O)C2OCC3C2COC3C4=CC=C(OC)C(O)=C4
InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3
1129719.1
1098249.9200000002
1077519.6
1095342.8
1178336.4
1115478.1
850709.06
1560996.1
883044.6
632805.3
1058922.6
1540830.9
357.2427
15.35
15.35
0
14
NCGC00380640-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC1=C(O)C(C=O)=C(C)C(Cl)=C1O
InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
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229826.75
433847.8
495496.22
700336.56
264.2325
12.76
12.76
0
100
( )-alpha-Bisabolol - 40.0 eV
nan
nan
124967.39033333331
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113017.586
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8
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585.4275
16.6
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0
3
CHEBI:181245
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
99371.713
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0.0
0.0
618.4283
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0
3
702344.9533333333
91707.508
0.0
729179.7
673726.06
704129.1
22491.748
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600.4174
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83
Knemolone D
OC1=C(C(C)=O)C(CCCCCCCCC)=CC(O)=C1
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-14-11-15(19)12-16(20)17(14)13(2)18/h11-12,19-20H,3-10H2,1-2H3
73807.28666666667
0.0
0.0
71811.125
55651.895
93958.84
0.0
0.0
0.0
0.0
0.0
0.0
269.1174
4.1
4.1
0
40
sophocarpine
O=C1C=CCC2N1CC3CCCN4CCCC2C43
InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2
327851.2066666667
0.0
0.0
378298.84
234840.44
370414.34
0.0
0.0
0.0
0.0
0.0
0.0
600.4171
15.27
15.27
0
3
131894.92333333334
11505.894
0.0
119659.07
121484.92
154540.78
0.0
15737.02
18780.662
0.0
0.0
0.0
300.1447
1.27
1.27
0
6
36063.097
0.0
74263.74633333333
35292.766
29784.662
43111.863
0.0
0.0
0.0
34803.88
86404.445
101582.914
355.1545
7.42
7.42
0
24
0.0
119609.49
73272.97466666666
0.0
0.0
0.0
0.0
358828.47
0.0
59632.754
83596.04
76590.13
312.1083
1.26
1.26
0
72
CCG-208508 CollisionEnergy:102040
O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
"InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1"
122965.05166666668
0.0
0.0
122075.63
92100.695
154718.83
0.0
0.0
0.0
0.0
0.0
0.0
328.1548
4.02
4.02
0
16
13614866.333333334
3281078.633333333
1324452.9666666666
11712899.0
13696620.0
15435080.0
1916528.6
2483266.8
5443440.5
1335800.5
1380016.0
1257542.4
318.1342
8.02
8.02
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
95368.54133333334
0.0
33856.64233333333
98908.484
71310.4
115886.74
0.0
0.0
0.0
24866.23
35315.9
41387.797
274.1442
9.24
9.24
0
6
"4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:102040"
COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1
"InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+"
853303.8166666668
0.0
0.0
950204.75
486842.1
1122864.6
0.0
0.0
0.0
0.0
0.0
0.0
300.1599
4.91
4.91
0
40
Armepavine
COc1c(OC)cc2c(c1)CCN(C)[C@@H]2Cc1ccc(O)cc1
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
93100.46
0.0
0.0
97726.89
98594.14
82980.35
0.0
0.0
0.0
0.0
0.0
0.0
583.4151
15.47
15.47
0
3
906583.6533333332
280037.2833333333
0.0
920570.5
865163.06
934017.4
204302.83
290215.9
345593.12
0.0
0.0
0.0
298.1442
3.92
3.92
0
16
598248.4866666667
224300.02
686081.1166666666
528394.56
604438.9
661912.0
231970.44
203557.2
237372.42
662694.9
710768.2
684780.25
223.0863
8.83
8.83
0
34
832502.6666666666
0.0
0.0
434392.8
975610.3
1087504.9
0.0
0.0
0.0
0.0
0.0
0.0
871.5724
16.85
16.85
0
8
Chlorophyll a
nan
nan
61682.479
0.0
0.0
51573.727
66746.11
66727.6
0.0
0.0
0.0
0.0
0.0
0.0
282.0891
10.08
10.08
0
47
151890.6733333333
0.0
0.0
152043.55
127185.61
176442.86
0.0
0.0
0.0
0.0
0.0
0.0
811.4971
16.52
16.52
0
26
139041.03666666665
0.0
0.0
142407.11
139852.94
134863.06
0.0
0.0
0.0
0.0
0.0
0.0
613.4236
16.61
16.61
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
33528.85533333333
0.0
0.0
32597.994
27888.422
40100.15
0.0
0.0
0.0
0.0
0.0
0.0
600.4175
14.18
14.18
0
89
0.0
37684.74733333333
5410.912
0.0
0.0
0.0
46429.746
31285.762
35338.734
16232.736
0.0
0.0
426.0669
8.81
8.81
0
2
84403.71966666666
24254.101666666666
0.0
77267.055
81480.62
94463.484
72762.305
0.0
0.0
0.0
0.0
0.0
300.1449
1.79
1.79
0
6
363056.6566666667
70624.94066666666
0.0
390148.16
288266.06
410755.75
108233.695
72425.92
31215.207
0.0
0.0
0.0
636.2951
16.78
16.78
0
8
106862.393
18516.080666666665
165590.04166666666
124763.21
79578.805
116245.164
0.0
55548.242
0.0
98673.375
202768.17
195328.58
684.2564
1.0
1.0
0
39
Manninotriose
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
126085.59
0.0
0.0
100134.09
118468.37
159654.31
0.0
0.0
0.0
0.0
0.0
0.0
272.1283
3.92
3.92
0
40
Coclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
84946.74333333333
80312.65466666665
89191.73666666665
95774.84
96472.29
62593.1
92545.734
76273.94
72118.29
99304.71
81280.4
86990.1
244.9471
0.87
0.87
0
1
39145.335666666666
0.0
0.0
38381.203
35326.754
43728.05
0.0
0.0
0.0
0.0
0.0
0.0
476.2283
3.83
3.83
0
44
100353.90333333332
25586.726666666666
0.0
92793.67
85656.98
122611.06
31454.15
0.0
45306.03
0.0
0.0
0.0
772.4765
14.88
14.88
0
66
0.0
9650.465
82829.009
0.0
0.0
0.0
0.0
28951.395
0.0
36146.207
94042.37
118298.45
233.1175
9.21
9.21
0
34
0.0
92094.07466666668
0.0
0.0
0.0
0.0
83404.164
119846.15
73031.91
0.0
0.0
0.0
532.2033
6.58
6.58
0
39
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid
Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O
InChI=1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1
53036.492
0.0
65315.08866666667
49842.113
43390.293
65877.07
0.0
0.0
0.0
76082.9
56886.94
62975.426
289.0712
4.23
4.23
0
93
Cianidanol CollisionEnergy:102040
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
"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"
3215133.5666666664
536181.7433333333
382610.2466666666
2370707.2
3300639.0
3974054.5
216410.25
366317.38
1025817.6
365496.9
350163.56
432170.28
318.1341
9.59
9.59
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
0.0
17882.679
14017.944
0.0
0.0
0.0
22924.176
0.0
30723.861
42053.832
0.0
0.0
518.1877
5.98
5.98
0
39
CHEBI:181517
O=C(Cc1ccccc1)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C20H28O12/c21-7-10-13(23)15(25)17(27)19(30-10)32-20-18(28)16(26)14(24)11(31-20)8-29-12(22)6-9-4-2-1-3-5-9/h1-5,10-11,13-21,23-28H,6-8H2/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
77881.11700000001
0.0
0.0
61047.98
113924.266
58671.105
0.0
0.0
0.0
0.0
0.0
0.0
342.1703
4.51
4.51
0
40
Mexiletine
Cc1c(OCC(C)N)c(C)ccc1
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
140666.7933333333
0.0
0.0
128958.945
124001.875
169039.56
0.0
0.0
0.0
0.0
0.0
0.0
625.2653
15.86
15.86
0
8
311571.0466666667
0.0
24015.666666666668
270933.16
323554.88
340225.1
0.0
0.0
0.0
0.0
28011.44
44035.56
335.1281
10.09
10.09
0
8
216987.52666666664
0.0
0.0
253082.52
198572.03
199308.03
0.0
0.0
0.0
0.0
0.0
0.0
599.4101
15.27
15.27
0
3
145026.28333333333
0.0
0.0
114052.44
152083.64
168942.77
0.0
0.0
0.0
0.0
0.0
0.0
462.2128
1.26
1.26
0
44
312785.99
0.0
138056.09333333335
228692.12
432698.38
276967.47
0.0
0.0
0.0
0.0
414168.28
0.0
236.1678
15.34
15.34
0
95
2099210.4333333336
348526.64
450492.58
1649422.1
2111082.2
2537127.0
157440.86
264584.62
623554.44
350854.56
507605.78
493017.4
221.0812
9.58
9.58
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
373315.2166666666
0.0
0.0
322206.75
189953.5
607785.4
0.0
0.0
0.0
0.0
0.0
0.0
607.2559
14.63
14.63
0
8
42942.59733333333
0.0
0.0
43388.78
44667.77
40771.242
0.0
0.0
0.0
0.0
0.0
0.0
353.952
1.04
1.04
0
59
676092.1533333333
357299.93999999994
1279404.8333333333
493571.4
854476.06
680229.0
720198.94
177442.5
174258.38
1108471.9
1252084.0
1477658.6
290.1392
8.19
8.19
0
6
Sibiricose A6
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
45382.10266666667
43728.121666666666
102897.27533333334
38596.59
45829.812
51719.906
28132.832
74467.51
28584.023
73627.266
88058.67
147005.89
343.2272
13.6
13.6
0
14
NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based: Match]
CC(C)=CCC\\\\C(C)=C\\\\CC(O)C(\\\\C)=C\\\\CC1=C(O)C=CC(=C1)C(O)=O
InChI=1S/C22H30O4/c1-15(2)6-5-7-16(3)8-12-20(23)17(4)9-10-18-14-19(22(25)26)11-13-21(18)24/h6,8-9,11,13-14,20,23-24H,5,7,10,12H2,1-4H3,(H,25,26)/b16-8+,17-9+
0.0
0.0
203644.03333333333
0.0
0.0
0.0
0.0
0.0
0.0
315854.4
226089.56
68988.14
322.1083
10.06
10.06
0
8
Massbank:PR300611 Palmatine
COC1=C(OC)C=C2C(CC[N+]3=C2C=C2C=CC(OC)=C(OC)C2=C3)=C1
1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
173638.38
0.0
0.0
196083.92
145898.11
178933.11
0.0
0.0
0.0
0.0
0.0
0.0
618.4278
14.38
14.38
0
3
82664.93333333333
0.0
0.0
106073.39
42650.38
99271.03
0.0
0.0
0.0
0.0
0.0
0.0
342.2431
9.19
9.19
0
65
Methyl 3,4,5-trimethoxycinnamate
COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
0.0
47903.58266666666
0.0
0.0
0.0
0.0
28876.994
51744.16
63089.594
0.0
0.0
0.0
439.1581
3.76
3.76
0
29
85573.29166666667
79424.40333333334
89502.99866666667
95264.555
99530.46
61924.86
89143.15
76867.51
72262.55
95548.12
84927.766
88033.11
272.9423
0.87
0.87
0
1
0.0
0.0
204979.1
0.0
0.0
0.0
0.0
0.0
0.0
195702.8
249871.3
169363.2
328.1549
4.32
4.32
0
9
Matairesinol 4'-O-beta-gentiobioside
O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)=C3
InChI=1S/C32H42O16/c1-42-20-9-14(3-5-18(20)34)7-16-12-44-30(41)17(16)8-15-4-6-19(21(10-15)43-2)46-32-29(40)27(38)25(36)23(48-32)13-45-31-28(39)26(37)24(35)22(11-33)47-31/h3-6,9-10,16-17,22-29,31-40H,7-8,11-13H2,1-2H3
0.0
0.0
838231.96
0.0
0.0
0.0
0.0
0.0
0.0
846978.06
1480250.9
187466.92
338.1027
10.46
10.46
0
8
42112957.333333336
956371.0
0.0
38257744.0
35211344.0
52869784.0
508414.6
1219918.9
1140779.5
0.0
0.0
0.0
593.2761
15.86
15.86
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
76305.11333333333
0.0
0.0
68050.17
75337.89
85527.28
0.0
0.0
0.0
0.0
0.0
0.0
435.0615
8.02
8.02
0
20
Massbank:PR310505 Piperlongumine
COC1=CC(C=CC(=O)N2CCC=CC2=O)=CC(OC)=C1OC
1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3
154029.39
23185.77133333333
0.0
155455.52
137206.62
169426.03
0.0
35315.984
34241.33
0.0
0.0
0.0
612.4175
16.61
16.61
0
3
Massbank:MSJ00113 Lycopene-5,6-diol
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(CCC=C(C)C)O)O)/C)/C)/C)C
1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
117323.72866666668
119002.65666666668
262751.89666666667
145384.47
172040.45
34546.266
131642.14
124490.33
100875.5
303219.6
249149.78
235886.31
218.984
0.87
0.87
0
5
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
200841.05666666664
578221.0966666667
384812.9166666667
268075.7
0.0
334447.47
559826.6
786314.44
388522.25
489896.34
352193.88
312348.53
358.1135
1.23
1.23
0
6
DOPAMINE
C1=CC(=C(C=C1CCN)O)O
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
12077738.333333334
5892661.833333333
346421.5333333333
10982472.0
12602882.0
12647861.0
4946851.5
6344556.0
6386578.0
403845.53
410659.1
224759.97
300.16
3.11
3.11
0
40
Desvenlafaxine
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
108844.325
0.0
0.0
97542.96
122748.96
106241.055
0.0
0.0
0.0
0.0
0.0
0.0
567.4201
16.88
16.88
0
3
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
0.0
39420.39766666666
534655.14
0.0
0.0
0.0
34913.543
83347.65
0.0
245448.62
536764.2
821752.6
233.1176
8.62
8.62
0
34
1505366.933333333
306836.0966666667
1100452.6333333333
1390511.2
1514129.1
1611460.5
301002.62
272343.47
347162.2
978093.0
1152374.4
1170890.5
310.1055
8.5
8.5
0
45
27340.142666666667
0.0
0.0
25897.883
26847.697
29274.848
0.0
0.0
0.0
0.0
0.0
0.0
566.4119
17.29
17.29
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
0.0
0.0
67424.85666666667
0.0
0.0
0.0
0.0
0.0
0.0
76232.16
84202.91
41839.5
328.155
4.77
4.77
0
9
Laetanine
OC=1C=C2C=3C(OC)=C(O)C=C4C3C(NCC4)CC2=CC1OC
InChI=1S/C18H19NO4/c1-22-15-7-10-5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(16)11(10)8-13(15)20/h6-8,12,19-21H,3-5H2,1-2H3
70560.56333333334
0.0
134815.88999999998
211681.69
0.0
0.0
0.0
0.0
0.0
0.0
202693.05
201754.62
236.1679
6.49
6.49
0
95
1854549.9666666668
299231.5733333333
75251.13666666667
1476633.0
1799511.4
2287505.5
99241.51
171530.11
626923.1
59722.26
93331.52
72699.63
635.2606
9.34
9.34
0
28
161953.92333333334
0.0
0.0
150366.55
85156.19
250339.03
0.0
0.0
0.0
0.0
0.0
0.0
689.2459
12.73
12.73
0
7
3247465.9
29244.563666666665
0.0
2740867.2
1880342.0
5121188.5
21040.105
66693.586
0.0
0.0
0.0
0.0
593.2767
16.09
16.09
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
0.0
40408.638
273287.74333333335
0.0
0.0
0.0
0.0
121225.914
0.0
160991.28
272162.75
386709.2
356.1257
9.93
9.93
0
24
NCGC00180457-02!4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)C=C1
InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3
68019.63466666666
0.0
0.0
95463.77
59768.574
48826.56
0.0
0.0
0.0
0.0
0.0
0.0
583.415
15.19
15.19
0
3
21193177.33333333
8559107.666666666
24802043.33333333
20239336.0
21203882.0
22136314.0
8422756.0
8399657.0
8854910.0
22257942.0
25650084.0
26498104.0
340.1158
8.83
8.83
0
45
33726.27066666667
313568.98666666663
228224.21333333332
33348.746
42792.996
25037.07
291931.3
351320.72
297454.94
183593.42
273341.06
227738.16
281.0925
5.57
5.57
0
5
2-oxindole-3-acetic acid CollisionEnergy:205060
C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O
"InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)"
266827.99666666664
122149.98533333332
250643.55666666667
270095.03
259860.08
270528.88
131850.42
100671.586
133927.95
255792.23
248115.66
248022.78
435.0615
8.81
8.81
0
20
Massbank:PR310505 Piperlongumine
COC1=CC(C=CC(=O)N2CCC=CC2=O)=CC(OC)=C1OC
1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3
67041.302
0.0
0.0
70686.75
68141.59
62295.566
0.0
0.0
0.0
0.0
0.0
0.0
986.6051
15.63
15.63
0
18
Spectral Match to Dilinolenin (9c,12c,15c) from NIST14
nan
nan
52167.94033333333
0.0
0.0
47755.387
45601.516
63146.918
0.0
0.0
0.0
0.0
0.0
0.0
650.3076
9.37
9.37
0
28
70895.58333333333
607687.9333333333
656989.5833333334
212686.75
0.0
0.0
0.0
667507.2
1155556.6
0.0
1192548.0
778420.75
565.5673
16.89
16.89
0
50
17884.443333333333
87290.645
18450.676666666663
0.0
53653.33
0.0
78788.65
79377.16
103706.125
55352.03
0.0
0.0
274.9364
1.05
1.05
0
84
145101.62
0.0
0.0
144949.86
116104.39
174250.61
0.0
0.0
0.0
0.0
0.0
0.0
360.2172
4.59
4.59
0
38
250006.1
27898.898666666664
574126.2666666667
222296.36
230677.1
297044.84
34732.598
0.0
48964.098
353842.0
704732.3
663804.5
599.1978
5.08
5.08
0
54
1824254.9
128726.13333333336
0.0
0.0
3255783.5
2216981.2
0.0
0.0
386178.4
0.0
0.0
0.0
799.5333
14.31
14.31
0
26
54243.87
0.0
0.0
48034.07
48831.6
65865.94
0.0
0.0
0.0
0.0
0.0
0.0
315.0868
9.82
9.82
0
8
1088104.7966666666
96370.50433333336
0.0
1244586.2
1036351.75
983376.44
42212.133
133332.2
113567.18
0.0
0.0
0.0
600.4178
14.83
14.83
0
3
77469.06333333334
72952.918
65985.97666666667
79567.52
74849.96
77989.71
54955.336
111575.91
52327.508
68290.19
63318.22
66349.52
231.1383
11.92
11.92
0
30
p-methoxycinnamic acid ethyl ester
O=C(OCC)C=CC1=CC=C(OC)C=C1
InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3
103827.27166666668
105993.94133333332
132579.13
96015.83
105440.18
110025.805
86858.93
125389.414
105733.48
106530.87
146190.94
145015.58
345.0935
8.81
8.81
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
101155.49333333332
10019.057333333332
0.0
97303.23
83807.0
122356.25
30057.172
0.0
0.0
0.0
0.0
0.0
419.201
6.85
6.85
0
57
270668.5533333333
0.0
0.0
255402.61
252879.45
303723.6
0.0
0.0
0.0
0.0
0.0
0.0
540.1898
4.84
4.84
0
60
NCGC00169057-02_C17H26O11_Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
COC(=O)\\C1=C\\O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
27368.869999999995
0.0
15883.429666666669
26848.44
22267.873
32990.297
0.0
0.0
0.0
0.0
23298.514
24351.775
276.1599
8.58
8.58
0
6
(2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:102040
O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1
"InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+"
28464.890666666663
33786.57033333334
0.0
39860.418
45534.254
0.0
0.0
36376.008
64983.703
0.0
0.0
0.0
402.1398
6.11
6.11
0
75
338223.8333333333
0.0
33871.166666666664
478944.5
535727.0
0.0
0.0
0.0
0.0
0.0
0.0
101613.5
319.1373
9.58
9.58
0
81
57568.91333333333
0.0
0.0
56849.06
58954.176
56903.504
0.0
0.0
0.0
0.0
0.0
0.0
359.2057
5.54
5.54
0
38
201764.25666666668
0.0
0.0
107174.18
84732.15
413386.44
0.0
0.0
0.0
0.0
0.0
0.0
535.2705
16.35
16.35
0
8
1928953.566666667
2529718.8666666667
0.0
2069788.1
1606132.4
2110940.2
1898568.6
2986029.5
2704558.5
0.0
0.0
0.0
330.2068
5.52
5.52
0
15
227844.9233333333
0.0
0.0
213533.53
130623.86
339377.38
0.0
0.0
0.0
0.0
0.0
0.0
623.2505
14.05
14.05
0
8
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
255730.6366666667
0.0
0.0
230749.38
208404.69
328037.84
0.0
0.0
0.0
0.0
0.0
0.0
808.5572
16.43
16.43
0
18
0.0
0.0
1639421.2933333332
0.0
0.0
0.0
0.0
0.0
0.0
2090844.4
2407958.2
419461.28
266.0814
8.39
8.39
0
8
Spectral Match to trans-Ferulic acid from NIST14
COC1=C(C=CC(=C1)/C=C/C(=O)O)O
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
647353.6466666666
142275.24666666667
0.0
675282.4
608800.6
657977.94
112134.54
220161.39
94529.81
0.0
0.0
0.0
620.3004
17.22
17.22
0
8
42219.623666666674
300877.66
1010321.2333333334
41298.027
34759.906
50600.938
159068.2
613110.25
130454.53
529130.56
978788.94
1523044.2
205.1954
13.2
13.2
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
206500.4233333333
57979.95066666667
222233.67666666667
199884.69
194573.72
225042.86
57209.49
58732.03
57998.332
214362.84
222920.5
229417.69
735.1849
8.83
8.83
0
2
202608.3953333333
0.0
0.0
138504.9
38907.316
430412.97
0.0
0.0
0.0
0.0
0.0
0.0
501.26
6.87
6.87
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
13148969.0
3433567.833333333
4565558.5
12938732.0
12658942.0
13849233.0
2558223.5
3752168.5
3990311.5
6027316.0
5456652.0
2212707.5
314.1756
4.83
4.83
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
51397.756
0.0
0.0
54415.656
43082.312
56695.3
0.0
0.0
0.0
0.0
0.0
0.0
460.2335
3.54
3.54
0
44
271685.7
99059.27033333332
326633.2066666667
246474.88
265090.34
303491.88
105031.24
90311.055
101835.516
309112.53
336924.03
333863.06
206.0577
8.83
8.83
0
34
9-methoxy-7H-furo[3,2-g]chromen-7-one
O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
8879.985
7996.701333333333
16006.041666666666
26639.955
0.0
0.0
23990.104
0.0
0.0
0.0
0.0
48018.125
388.2548
4.22
4.22
0
36
68518.92866666666
0.0
0.0
58047.65
70956.766
76552.37
0.0
0.0
0.0
0.0
0.0
0.0
566.4117
16.61
16.61
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
0.0
43649.513
0.0
0.0
0.0
0.0
50021.406
41757.11
39170.023
0.0
0.0
0.0
311.0669
4.84
4.84
0
5
871643.5833333334
145855.892
37217.99333333334
692433.9
849416.75
1073080.1
51917.496
82953.15
302697.03
31743.922
44608.562
35301.496
538.2076
9.33
9.33
0
28
57544.024333333335
8203.115333333333
0.0
37637.348
64985.105
70009.62
0.0
24609.346
0.0
0.0
0.0
0.0
518.3245
11.25
11.25
0
23
Sphingomyelin (d18:1/18:0) CollisionEnergy:102040
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
"InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"
44954.87533333333
40970.831
0.0
40952.742
49153.254
44758.63
31247.996
49926.97
41737.527
0.0
0.0
0.0
316.1913
4.54
4.54
0
15
0.0
0.0
209397.1533333333
0.0
0.0
0.0
0.0
0.0
0.0
257821.77
256640.92
113728.77
344.0897
10.06
10.06
0
8
111608.27666666669
0.0
0.0
110738.74
90263.17
133822.92
0.0
0.0
0.0
0.0
0.0
0.0
583.4153
14.6
14.6
0
3
377506.0
7061.672
44393.96433333334
315170.03
390879.47
426468.5
0.0
0.0
21185.016
37233.3
46396.82
49551.773
247.0604
3.54
3.54
0
19
naringenin CollisionEnergy:102040
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
"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"
39043.55
0.0
0.0
38637.453
38996.957
39496.24
0.0
0.0
0.0
0.0
0.0
0.0
353.1023
10.79
10.79
0
24
N-(3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-2-methoxybenzamide
COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O
InChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)
59169.37833333333
361881.4
0.0
94066.945
0.0
83441.19
0.0
0.0
1085644.2
0.0
0.0
0.0
234.0973
16.69
16.69
0
85
0.0
0.0
367320.3533333333
0.0
0.0
0.0
0.0
0.0
0.0
403680.12
509921.1
188359.84
314.1393
3.79
3.79
0
8
0.0
0.0
78599.52799999999
0.0
0.0
0.0
0.0
0.0
0.0
115389.14
81766.664
38642.78
327.1434
3.67
3.67
0
40
106974.828
83953.87666666666
113046.305
105158.91
105678.66
110086.914
77934.3
85682.04
88245.29
101923.125
120823.76
116392.03
420.0594
8.82
8.82
0
12
23986758.0
693757.53
0.0
23902842.0
20021526.0
28035906.0
504555.28
689156.56
887560.75
0.0
0.0
0.0
330.2068
6.02
6.02
0
15
211957.28000000003
0.0
0.0
198444.06
162756.38
274671.4
0.0
0.0
0.0
0.0
0.0
0.0
631.2532
15.63
15.63
0
67
19254.126666666667
33548.32
24544.25533333333
0.0
0.0
57762.38
0.0
100644.96
0.0
0.0
73632.766
0.0
780.5537
16.35
16.35
0
23
Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1
271740.0633333333
86026.00666666667
0.0
268036.75
273702.44
273481.0
89311.234
55893.176
112873.61
0.0
0.0
0.0
358.2018
5.54
5.54
0
38
714062.2200000001
106701.662
0.0
612714.56
733586.4
795885.7
66870.586
113740.3
139494.1
0.0
0.0
0.0
434.1815
4.07
4.07
0
35
NCGC00347814-02
CC(=O)N1CCc2c(c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c(O)cc2)C1Cc1ccc(O)cc1
InChI=1S/C29H37NO13/c1-14(32)30-9-8-16-4-7-19(34)25(21(16)18(30)10-15-2-5-17(33)6-3-15)43-27-24(37)23(36)22(35)20(42-27)11-40-28-26(38)29(39,12-31)13-41-28/h2-7,18,20,22-24,26-28,31,33-39H,8-13H2,1H3
99485.21
29599.903666666665
0.0
88982.4
105159.06
104314.17
43298.598
0.0
45501.113
0.0
0.0
0.0
298.1446
3.12
3.12
0
40
29264.81466666666
0.0
0.0
23697.787
30628.602
33468.055
0.0
0.0
0.0
0.0
0.0
0.0
321.142
8.02
8.02
0
81
0.0
0.0
102731.413
0.0
0.0
0.0
0.0
0.0
0.0
79599.945
192036.2
36558.094
296.0923
9.02
9.02
0
8
KU036-6-1
O=C1C2=C(O)C(OC)=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
14583.843666666668
0.0
31655.139333333336
22201.873
0.0
21549.658
0.0
0.0
0.0
0.0
35188.504
59776.914
448.2337
7.89
7.89
0
86
134471.02
0.0
0.0
119309.87
111484.07
172619.12
0.0
0.0
0.0
0.0
0.0
0.0
609.2704
15.87
15.87
0
8
45399.757666666665
0.0
0.0
28846.504
47869.902
59482.867
0.0
0.0
0.0
0.0
0.0
0.0
476.2411
13.99
13.99
0
4
0.0
453751.2933333334
307794.58
0.0
0.0
0.0
173333.48
1035177.56
152742.84
262315.72
267972.3
393095.72
205.1954
12.76
12.76
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
1461739.6
0.0
0.0
1461512.6
1029826.0
1893880.2
0.0
0.0
0.0
0.0
0.0
0.0
673.2638
15.58
15.58
0
63
45767.42333333334
44944.742666666665
132585.87000000002
59018.504
78283.766
0.0
40740.895
55550.293
38543.04
136306.72
135368.2
126082.69
382.9291
0.88
0.88
0
5
42837.04033333333
0.0
0.0
45018.977
33272.742
50219.402
0.0
0.0
0.0
0.0
0.0
0.0
367.2632
13.7
13.7
0
3
alisol A 24-acetate
CC(=O)O[C@H]([C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)C(C)(C)O
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
709199.1033333334
132948.62166666667
0.0
702276.56
637060.25
788260.5
104546.305
140956.5
153343.06
0.0
0.0
0.0
285.1488
6.06
6.06
0
15
359019.2133333334
24041.286666666667
0.0
250272.52
489992.72
336792.4
0.0
0.0
72123.86
0.0
0.0
0.0
221.0811
10.04
10.04
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
87698.33133333332
0.0
0.0
79118.234
50836.43
133140.33
0.0
0.0
0.0
0.0
0.0
0.0
639.2455
13.85
13.85
0
7
50654.566
0.0
0.0
38699.91
50087.53
63176.258
0.0
0.0
0.0
0.0
0.0
0.0
635.2606
10.41
10.41
0
2
42413.43666666667
0.0
0.0
36767.992
45897.4
44574.918
0.0
0.0
0.0
0.0
0.0
0.0
299.1646
12.53
12.53
0
14
217301.67666666667
26067.226666666666
0.0
170534.75
210539.94
270830.34
0.0
0.0
78201.68
0.0
0.0
0.0
538.2075
9.59
9.59
0
17
33431.375
0.0
0.0
25543.879
27970.504
46779.742
0.0
0.0
0.0
0.0
0.0
0.0
597.2213
10.08
10.08
0
4
59795.451
0.0
0.0
52959.543
73741.19
52685.62
0.0
0.0
0.0
0.0
0.0
0.0
870.5657
16.37
16.37
0
8
0.0
24810.786666666667
990691.2866666669
0.0
0.0
0.0
0.0
74432.36
0.0
340989.56
1108597.5
1522486.8
323.1282
16.85
16.85
0
24
4,4'-Dimethoxychalcone
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
107636.05366666667
27970.773666666664
127714.18133333333
92748.625
120790.336
109369.2
26537.266
25728.303
31646.752
126910.164
126287.07
129945.31
221.0812
7.29
7.29
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
467941.4266666667
198893.78666666665
549015.2466666667
456339.5
470675.9
476808.88
197039.73
195060.83
204580.8
515420.34
565085.4
566540.0
356.0897
8.83
8.83
0
6
9368202.666666666
2099740.933333333
813360.5833333334
8045773.0
9231600.0
10827235.0
1185974.8
1579623.5
3533624.5
820527.25
844201.7
775352.8
221.0811
8.02
8.02
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
3469276.1666666665
242966.09666666668
0.0
3323755.5
2862829.0
4221244.0
294518.6
227011.02
207368.67
0.0
0.0
0.0
382.7086
5.13
5.13
0
102
252135.6833333333
0.0
0.0
144684.55
230390.78
381331.72
0.0
0.0
0.0
0.0
0.0
0.0
743.4345
15.31
15.31
0
26
0.0
0.0
141062.9
0.0
0.0
0.0
0.0
0.0
0.0
145025.31
139742.36
138421.03
344.1497
6.58
6.58
0
6
Moupinamide
O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)
221608.77333333332
0.0
15479.052333333331
230531.23
150892.19
283402.9
0.0
0.0
0.0
0.0
23822.027
22615.13
727.2078
4.84
4.84
0
37
17353-03-6
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
22205.164666666667
18221.888666666666
45963.17966666666
30661.984
35953.51
0.0
0.0
30792.254
23873.412
33893.625
55402.07
48593.844
260.0104
0.87
0.87
0
5
249403.56
86198.15666666666
289897.78
237552.64
244925.44
265732.6
65327.67
124702.24
68564.56
182261.75
275230.06
412201.53
370.1413
10.49
10.49
0
24
49733.83433333333
0.0
0.0
47010.863
47769.37
54421.27
0.0
0.0
0.0
0.0
0.0
0.0
342.0824
4.39
4.39
0
31
92756.45166666666
0.0
0.0
104431.06
81787.24
92051.055
0.0
0.0
0.0
0.0
0.0
0.0
415.3
15.19
15.19
0
3
CHEBI:181076
CC(=O)O[C@@H]1CC2C(/C=C(\\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C
InChI=1S/C29H36O6/c1-16-12-23-25(35-27(32)20-10-8-7-9-11-20)18(3)15-29(23,33)26(31)17(2)13-21-22(28(21,5)6)14-24(16)34-19(4)30/h7-13,18,21-25,33H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21?,22?,23?,24-,25+,29-/m1/s1
111026.86
83691.95166666666
0.0
85912.46
113133.82
134034.3
57871.145
99182.27
94022.44
0.0
0.0
0.0
643.2895
17.06
17.06
0
8
48572.51233333334
44929.85666666667
49910.793
54626.785
54707.94
36382.812
53545.68
41897.48
39346.41
56053.367
45887.348
47791.664
249.926
0.87
0.87
0
1
166266.12
0.0
0.0
113183.9
205369.44
180245.02
0.0
0.0
0.0
0.0
0.0
0.0
272.1285
3.31
3.31
0
40
Higenamine
OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
31271.600333333336
9543.895333333334
57505.493333333325
45247.156
48567.645
0.0
28631.686
0.0
0.0
66567.06
49736.72
56212.7
743.1928
8.83
8.83
0
2
0.0
0.0
590687.2533333333
0.0
0.0
0.0
0.0
0.0
0.0
713830.25
912262.06
145969.45
310.108
10.26
10.26
0
8
KU036-6-1
O=C1C2=C(O)C(OC)=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
242919.5433333333
0.0
0.0
233125.08
196033.45
299600.1
0.0
0.0
0.0
0.0
0.0
0.0
723.3506
6.79
6.79
0
57
0.0
0.0
41252.375
0.0
0.0
0.0
0.0
0.0
0.0
41388.895
48596.664
33771.566
251.107
5.32
5.32
0
9
824088.6699999999
226499.30333333332
85508.45666666667
686529.2
811898.75
973838.06
153243.8
132153.67
394100.44
101039.41
84394.02
71091.94
680.3183
9.33
9.33
0
28
130891.28666666668
30051.099666666665
0.0
113830.74
131632.5
147210.62
0.0
28278.014
61875.285
0.0
0.0
0.0
317.1267
8.02
8.02
0
20
Piplartine
O=C(N1CCC=CC1=O)/C=C/C2=CC(OC)=C(OC)C(OC)=C2
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
73951.31166666666
13913.116
124521.08
0.0
106812.375
115041.56
41739.348
0.0
0.0
150030.92
110065.4
113466.92
507.66
8.83
8.83
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
86154.93466666667
0.0
0.0
102639.734
70658.51
85166.56
0.0
0.0
0.0
0.0
0.0
0.0
613.2663
14.93
14.93
0
46
687792.4700000001
33747.456666666665
133067.14666666667
719386.25
483421.06
860570.1
35893.805
32325.105
33023.46
104411.45
202025.38
92764.61
300.1599
5.1
5.1
0
40
Coclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
81680.28666666667
0.0
0.0
71642.96
84807.64
88590.26
0.0
0.0
0.0
0.0
0.0
0.0
355.227
12.69
12.69
0
14
NCGC00380882-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde [IIN-based on: CCMSLIB00000845779]
C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\\\\C(C)=C\\\\CC2=C(O)C(C=O)=C(C)C(Cl)=C2O
InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1
34970.09133333334
0.0
0.0
28347.031
33411.227
43152.016
0.0
0.0
0.0
0.0
0.0
0.0
418.0588
8.02
8.02
0
2
Cinoctramide
COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC
InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+
188190.2633333333
36172.88333333333
118082.38333333332
245633.9
56663.23
262273.66
0.0
48521.69
59996.96
59482.2
143236.55
151528.4
522.2034
1.02
1.02
0
39
Spectral Match to 4-O-.beta.-Galactopyranosyl-D-mannopyranose from NIST14
C(C1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2C(O[C@@H]([C@@H](C2O)O)O)CO)O)O)O)O
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6?,7?,8+,9-,10+,11-,12-/m0/s1
22741.06233333333
0.0
89429.85666666667
33999.445
0.0
34223.742
0.0
0.0
0.0
150127.88
0.0
118161.69
680.481
17.01
17.01
0
32
L-phenylalanine_dodecanoic acid
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1
490673.9733333333
6673.035666666667
0.0
473603.66
413609.16
584809.1
0.0
0.0
20019.107
0.0
0.0
0.0
567.42
17.29
17.29
0
3
CHEBI:181245
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
357379.34
8856.430333333334
0.0
353048.84
302155.62
416933.56
26569.291
0.0
0.0
0.0
0.0
0.0
254.1614
1.26
1.26
0
87
38887.54866666667
0.0
0.0
29347.365
38110.676
49204.605
0.0
0.0
0.0
0.0
0.0
0.0
371.222
13.11
13.11
0
14
1726224.7333333334
149595.19333333333
0.0
0.0
2725352.2
2453322.0
0.0
222109.69
226675.89
0.0
0.0
0.0
932.6307
15.22
15.22
0
18
SQDG(16:0/18:3); [M+NH4]+ C43H80N1O12S1
nan
nan
346858.4733333333
0.0
0.0
364467.22
295223.7
380884.5
0.0
0.0
0.0
0.0
0.0
0.0
375.2685
14.06
14.06
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
0.0
7587.31
977541.8533333332
0.0
0.0
0.0
0.0
0.0
22761.93
1737066.2
784125.3
411434.06
344.1859
4.37
4.37
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
198791.71333333332
137110.13499999998
199946.76666666663
182938.28
195632.25
217804.61
141683.94
131019.695
138626.77
206455.53
198047.33
195337.44
346.0938
8.82
8.82
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
62216.80233333333
0.0
0.0
40454.977
57237.7
88957.73
0.0
0.0
0.0
0.0
0.0
0.0
499.3169
13.99
13.99
0
11
261618.6133333333
562177.4866666667
727632.4633333333
262199.62
215506.25
307149.97
431683.06
696643.2
558206.2
368579.75
705670.44
1108647.2
217.0862
9.57
9.57
0
34
dl-3-Indolelactic acid - 40.0 eV
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
27836.70233333333
0.0
63696.097
20387.494
32709.17
30413.443
0.0
0.0
0.0
33798.996
68189.92
89099.375
353.1388
7.04
7.04
0
24
10982.356666666668
18378.96833333333
23769.179
0.0
32947.07
0.0
32570.69
0.0
22566.215
0.0
36660.977
34646.56
205.9512
1.15
1.15
0
73
91017.02133333334
0.0
87330.19666666667
79242.08
91650.57
102158.414
0.0
0.0
0.0
70391.28
92300.26
99299.05
290.1392
8.75
8.75
0
6
"3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040"
COc1ccc(C=CC(=O)O)cc1OC
"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+"
75868.22033333335
0.0
0.0
64357.508
59947.523
103299.63
0.0
0.0
0.0
0.0
0.0
0.0
434.2819
16.09
16.09
0
3
35798.587
0.0
0.0
30140.031
35114.17
42141.56
0.0
0.0
0.0
0.0
0.0
0.0
206.0577
8.02
8.02
0
34
35363.45766666666
0.0
10947.898333333333
33206.414
32301.744
40582.215
0.0
0.0
0.0
32843.695
0.0
0.0
496.3405
13.0
13.0
0
23
Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
16247.781333333332
321726.33666666667
0.0
0.0
0.0
0.0
48743.344
0.0
187272.27
352946.4
424960.34
201.0912
9.2
9.2
0
34
74018.28833333333
0.0
0.0
79439.43
69001.445
73613.99
0.0
0.0
0.0
0.0
0.0
0.0
461.3008
6.07
6.07
0
15
2891142.1
317935.01666666666
0.0
2532610.8
2718080.5
3422735.0
202706.75
343166.9
407931.4
0.0
0.0
0.0
299.092
11.65
11.65
0
8
acacetin CollisionEnergy:205060
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3"
80465.428
0.0
0.0
77210.55
63202.754
100982.98
0.0
0.0
0.0
0.0
0.0
0.0
362.179
6.79
6.79
0
57
0.0
0.0
75351.481
0.0
0.0
0.0
0.0
0.0
0.0
42342.438
81674.805
102037.2
770.2024
9.2
9.2
0
25
18367.964
0.0
60535.589
0.0
30249.494
24854.398
0.0
0.0
0.0
37960.14
56662.887
86983.74
201.0913
6.48
6.48
0
52
39441.399
959065.55
57829.12233333333
40622.39
26931.477
50770.33
895426.25
914476.0
1067294.4
73334.32
51351.145
48801.902
265.1549
3.59
3.59
0
6
Ferulic acid
COC1=C(C=CC(=C1)C=CC(=O)O)O
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
96200.75666666668
54646.00366666666
54474.41666666666
122349.94
56273.74
109978.59
60159.074
51232.867
52546.07
73930.18
0.0
89493.07
558.0887
1.01
1.01
0
13
155876.12
0.0
0.0
179004.69
147859.69
140763.98
0.0
0.0
0.0
0.0
0.0
0.0
584.4217
16.91
16.91
0
3
65320.295000000006
0.0
0.0
58851.22
47120.215
89989.45
0.0
0.0
0.0
0.0
0.0
0.0
822.5365
16.02
16.02
0
18
55795.65633333334
0.0
0.0
55987.34
46166.953
65232.676
0.0
0.0
0.0
0.0
0.0
0.0
663.175
14.34
14.34
0
8
0.0
34461.39333333333
0.0
0.0
0.0
0.0
26241.963
22568.604
54573.613
0.0
0.0
0.0
279.1708
3.95
3.95
0
6
NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
COC1=CC(\\C=C\\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2OC(=O)\\C=C\\C3=CC=C(O)C(OC)=C3)C(O)=O)=CC=C1O
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25-,27+/m1/s1
132137.26333333334
0.0
0.0
136561.81
117910.21
141939.77
0.0
0.0
0.0
0.0
0.0
0.0
827.4916
15.96
15.96
0
26
16977.024999999998
7040.343666666667
0.0
0.0
22954.275
27976.8
0.0
0.0
21121.031
0.0
0.0
0.0
347.1127
5.1
5.1
0
53
31686.863666666668
0.0
0.0
33924.484
28180.525
32955.582
0.0
0.0
0.0
0.0
0.0
0.0
401.2842
14.28
14.28
0
3
NCGC00380920-01
CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C
InChI=1S/C38H58O13/c1-18(40)49-29-20(41)14-33(4)22(32(29,2)3)10-11-34(5)23(33)9-8-19-28-36(7,47)37(17-48-30-27(45)26(44)25(43)21(16-39)50-30)12-13-38(28,31(46)51-37)24(42)15-35(19,34)6/h8,20-30,39,41-45,47H,9-17H2,1-7H3/t20?,21-,22?,23?,24?,25-,26+,27-,28?,29?,30-,33?,34?,35?,36?,37?,38?/m1/s1
68361.70533333333
0.0
0.0
71744.47
51088.176
82252.47
0.0
0.0
0.0
0.0
0.0
0.0
455.9992
2.6
2.6
0
41
44033.949
0.0
0.0
40794.96
35145.832
56161.055
0.0
0.0
0.0
0.0
0.0
0.0
743.2035
4.53
4.53
0
37
Rutin
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
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/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
56229.67633333334
18474.121
282670.8066666667
43658.074
62997.67
62033.285
0.0
55422.363
0.0
196001.66
244684.73
407326.03
355.1544
8.73
8.73
0
24
2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)cc1OC
InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21?,22?,23?,24?,25-,26+,27?/m0/s1
44364.389
0.0
0.0
43348.574
41119.543
48625.05
0.0
0.0
0.0
0.0
0.0
0.0
203.1796
12.42
12.42
0
61
Spectral Match to Methyl hexadecanoate from NIST14
nan
nan
205823.41
0.0
0.0
171223.47
188948.12
257298.64
0.0
0.0
0.0
0.0
0.0
0.0
741.2907
10.08
10.08
0
24
609340.1133333334
164179.56833333333
739251.16
429531.34
761185.06
637303.94
241710.11
123599.125
127229.47
1308746.4
387479.2
521527.88
304.1184
7.38
7.38
0
6
Sibiricose A6
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
33563.795333333335
0.0
28440.824666666667
33001.188
32747.898
34942.3
0.0
0.0
0.0
0.0
34602.54
50719.934
488.0767
10.49
10.49
0
24
19646.424
0.0
44297.652
32169.139
26770.133
0.0
0.0
0.0
0.0
86074.086
46818.87
0.0
328.1552
3.42
3.42
0
40
5-bromo-N-(1-(thiophen-2-yl)cyclopentyl)nicotinamide
O=C(NC1(c2cccs2)CCCC1)c1cc(Br)cnc1
InChI=1S/C15H15BrN2OS/c16-12-8-11(9-17-10-12)14(19)18-15(5-1-2-6-15)13-4-3-7-20-13/h3-4,7-10H,1-2,5-6H2,(H,18,19)
2228214.8000000003
411116.53333333327
1452937.6
1995230.2
2260195.0
2429219.2
455633.72
337263.16
440452.72
1394050.4
1458297.8
1506464.6
288.1235
8.5
8.5
0
6
NCGC00384692-01
COc1c(OC)cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC3C4C=COC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4C4(CO)OC34)[C@@H]2O)cc1
InChI=1S/C32H42O17/c1-13-21(36)27(46-19(35)7-5-14-4-6-16(41-2)17(10-14)42-3)25(40)31(44-13)47-26-15-8-9-43-29(20(15)32(12-34)28(26)49-32)48-30-24(39)23(38)22(37)18(11-33)45-30/h4-10,13,15,18,20-31,33-34,36-40H,11-12H2,1-3H3/b7-5+/t13-,15?,18+,20?,21-,22+,23-,24+,25+,26?,27+,28?,29?,30-,31-,32?/m0/s1
83351.51666666666
0.0
0.0
73433.12
66084.74
110536.69
0.0
0.0
0.0
0.0
0.0
0.0
288.1235
9.54
9.54
0
6
"3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040"
COc1ccc(C=CC(=O)O)cc1OC
"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+"
39707.05333333334
0.0
0.0
31456.012
46384.824
41280.324
0.0
0.0
0.0
0.0
0.0
0.0
446.218
3.24
3.24
0
44
0.0
45804.920000000006
108923.04166666669
0.0
0.0
0.0
70107.72
0.0
67307.04
200874.5
125894.625
0.0
335.9418
1.27
1.27
0
51
53504.52066666667
0.0
0.0
48018.047
49872.535
62622.98
0.0
0.0
0.0
0.0
0.0
0.0
766.068
3.55
3.55
0
41
92674.31166666666
8075.699333333334
0.0
94381.34
77409.195
106232.4
24227.098
0.0
0.0
0.0
0.0
0.0
316.1397
1.15
1.15
0
6
50629.43066666666
0.0
70109.93966666667
45730.367
47736.305
58421.62
0.0
0.0
0.0
32078.904
67898.29
110352.625
231.1018
10.49
10.49
0
34
952124.6333333332
1113151.1666666667
737772.18
0.0
1415434.5
1440939.4
0.0
1239746.0
2099707.5
0.0
1255890.1
957426.44
780.5538
15.61
15.61
0
23
Spectral Match to N-Oleoyl-D-erythro-sphingosylphosphorylcholine from NIST14
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCCCC)O
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1
40349.834
0.0
0.0
26194.78
47359.16
47495.562
0.0
0.0
0.0
0.0
0.0
0.0
271.0604
7.56
7.56
0
8
Luteolin - 40.0 eV
c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
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
194488.6533333333
0.0
0.0
166741.28
182099.08
234625.6
0.0
0.0
0.0
0.0
0.0
0.0
463.0843
3.9
3.9
0
40
1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
31493.554666666663
0.0
43160.37466666666
30555.191
36123.785
27801.688
0.0
0.0
0.0
29232.65
51278.49
48969.984
577.135
5.2
5.2
0
37
Spectral Match to Procyanidin A1 from NIST14
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1
196931.77
111265.38333333336
198227.48
189816.69
180126.22
220852.4
102784.49
118173.05
112838.61
184972.92
201406.6
208302.92
418.0589
8.82
8.82
0
2
(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV
COc1cc(cc(c1OC)OC)/C=C/C(=O)O
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+
7727.373666666666
0.0
30971.160333333333
0.0
23182.121
0.0
0.0
0.0
0.0
31622.719
31939.645
29351.117
287.9601
0.88
0.88
0
5
0.0
562850.13
553354.8766666666
0.0
0.0
0.0
125251.29
1341821.2
221477.9
369411.53
504695.16
785957.94
205.1954
14.06
14.06
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
43380.63033333333
0.0
50687.47066666666
32531.602
55190.555
42419.734
0.0
0.0
0.0
89113.59
27001.832
35946.99
303.1108
7.38
7.38
0
6
SINAPIC ACID CollisionEnergy:102040
COc1cc(C=CC(=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+"
892001.52
138489.40866666668
912770.9133333334
782628.06
943665.25
949711.25
119489.016
136645.27
159333.94
680304.0
1058955.8
999052.94
342.1316
9.07
9.07
0
45
55547.00133333334
0.0
0.0
36059.062
33163.992
97417.95
0.0
0.0
0.0
0.0
0.0
0.0
353.269
12.4
12.4
0
18
Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14
CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
94288.70466666669
0.0
0.0
87220.8
73172.484
122472.83
0.0
0.0
0.0
0.0
0.0
0.0
662.4396
14.45
14.45
0
18
36143.498
0.0
0.0
31579.088
38822.332
38029.074
0.0
0.0
0.0
0.0
0.0
0.0
313.1802
12.52
12.52
0
14
1704871.4
19680.779666666665
0.0
1585712.1
1258050.6
2270851.5
36775.13
22267.209
0.0
0.0
0.0
0.0
609.2714
15.63
15.63
0
8
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
72644.63666666666
0.0
89503.65866666667
74040.41
73726.95
70166.55
0.0
0.0
0.0
84923.32
78960.016
104627.64
654.2336
8.83
8.83
0
79
0.0
0.0
3069773.4666666663
0.0
0.0
0.0
0.0
0.0
0.0
3902455.0
3653004.8
1653860.6
328.1549
3.67
3.67
0
9
Magnoflorine
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C
1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
36911.51
42408.771
82048.40333333334
50072.21
60662.32
0.0
39659.273
47405.65
40161.39
82697.08
88426.63
75021.5
286.9591
0.88
0.88
0
5
99380.21666666666
0.0
0.0
88445.77
97004.9
112689.98
0.0
0.0
0.0
0.0
0.0
0.0
339.0714
3.55
3.55
0
41
Saccatoside
C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
InChI=1S/C30H38O16/c1-12-19(35)22(38)25(43-17(34)7-4-13-2-5-14(33)6-3-13)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-23(39)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1
166739.62
0.0
0.0
178031.6
162707.38
159479.88
0.0
0.0
0.0
0.0
0.0
0.0
655.3124
14.35
14.35
0
68
219005.63
8297.591666666667
8575.137333333334
152801.22
213477.97
290737.7
0.0
24892.775
0.0
0.0
0.0
25725.412
353.2689
12.14
12.14
0
18
Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14
CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
185898.9833333333
0.0
0.0
173200.55
214248.4
170248.0
0.0
0.0
0.0
0.0
0.0
0.0
282.2796
15.52
15.52
0
58
Spectral Match to .beta.-Citronellol from NIST14
CC(CCC=C(C)C)CCO
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
172693.75
0.0
0.0
188893.1
138482.62
190705.53
0.0
0.0
0.0
0.0
0.0
0.0
409.2742
13.44
13.44
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
0.0
5023.333333333333
266511.30666666664
0.0
0.0
0.0
0.0
15070.0
0.0
91764.2
316030.1
391739.62
323.1282
16.69
16.69
0
24
4,4'-Dimethoxychalcone
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
67628.34499999999
0.0
0.0
62343.395
71813.84
68727.8
0.0
0.0
0.0
0.0
0.0
0.0
409.9937
3.55
3.55
0
41
8310027.5
348215.2233333333
0.0
7308770.0
7361081.5
10260231.0
137293.27
404255.9
503096.5
0.0
0.0
0.0
635.287
15.97
15.97
0
8
0.0
35480.44533333334
7897.719333333333
0.0
0.0
0.0
55290.316
24379.07
26771.95
0.0
23693.158
0.0
313.0824
5.58
5.58
0
42
0.0
27176.921666666665
547238.5299999999
0.0
0.0
0.0
55844.023
0.0
25686.742
1304839.2
158037.64
178838.75
314.1757
11.12
11.12
0
70
508479.6866666667
0.0
0.0
482623.78
402810.03
640005.25
0.0
0.0
0.0
0.0
0.0
0.0
641.2969
16.11
16.11
0
46
2882008.966666667
1021455.5666666668
3315363.8666666667
3166796.2
2297052.5
3182178.2
1056524.5
993092.0
1014750.2
4888362.5
3287564.5
1770164.6
314.1755
3.89
3.89
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
351309.32
560493.86
1528265.8333333333
405795.28
246961.52
401171.16
678806.94
494838.3
507836.34
762478.3
1542996.4
2279322.8
205.1954
13.79
13.79
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
208637.86333333337
118174.39666666668
169886.17
261670.05
69533.34
294710.2
115201.21
108965.43
130356.55
110186.94
203672.84
195798.73
325.1135
1.03
1.03
0
39
Stachyose
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
139769.89566666665
139187.32
318540.62666666665
167709.08
209993.88
41606.727
140684.88
156172.64
120704.44
343091.47
319064.97
293465.44
243.9975
0.88
0.88
0
5
452778.86
0.0
0.0
435057.25
403159.8
520119.53
0.0
0.0
0.0
0.0
0.0
0.0
591.2609
15.86
15.86
0
8
5718073.333333333
1620444.5333333332
643613.5366666667
5114477.0
5720229.0
6319514.0
773922.6
1349907.2
2737503.8
536587.56
727100.75
667152.3
340.1159
8.02
8.02
0
45
0.0
0.0
157072.6366666667
0.0
0.0
0.0
0.0
0.0
0.0
80390.67
159637.66
231189.58
205.1954
13.33
13.33
0
10
(.+/-.)-trans-Nerolidol - 40.0 eV
CC(=CCC/C(=C/CCC(C)(C=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/b14-11+
56157.143
95041.38333333336
85446.928
102312.695
0.0
66158.734
66653.84
80770.36
137699.95
87662.69
80347.484
88330.61
468.3901
14.61
14.61
0
36
Polidocanol
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
"InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3"
807688.0800000001
104424.86766666669
0.0
804531.94
720789.5
897742.8
57139.113
142483.38
113652.11
0.0
0.0
0.0
600.4179
14.6
14.6
0
3
0.0
0.0
155677.75333333333
0.0
0.0
0.0
0.0
0.0
0.0
133201.61
277516.84
56314.81
326.1393
4.28
4.28
0
8
42289.06766666667
0.0
132578.24666666667
48446.69
29877.473
48543.04
0.0
0.0
0.0
224526.05
0.0
173208.69
663.4545
17.01
17.01
0
32
L-phenylalanine_dodecanoic acid
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1
95580.04333333332
0.0
0.0
98520.19
71582.18
116637.76
0.0
0.0
0.0
0.0
0.0
0.0
379.0642
2.59
2.59
0
78
NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1
220949.86333333337
618476.7866666667
0.0
310047.25
0.0
352802.34
1175971.9
329606.34
349852.12
0.0
0.0
0.0
258.1102
1.0
1.0
0
23
L-alpha-Glycerylphosphorylcholine - 40.0 eV
C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
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
305476.4366666667
290272.9366666667
0.0
0.0
0.0
115379.74
684049.4
117000.17
202335.19
256950.28
411533.34
264.2324
13.0
13.0
0
100
( )-alpha-Bisabolol - 40.0 eV
nan
nan
32037.43133333333
0.0
0.0
33080.562
20971.232
42060.5
0.0
0.0
0.0
0.0
0.0
0.0
595.1658
4.84
4.84
0
37
45260.14233333333
0.0
0.0
43576.055
45999.434
46204.938
0.0
0.0
0.0
0.0
0.0
0.0
612.4174
17.29
17.29
0
3
Massbank:MSJ00121 Antheraxanthin
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
144931.31666666665
21861.588666666667
0.0
104734.67
143279.62
186779.66
0.0
0.0
65584.766
0.0
0.0
0.0
454.2592
13.99
13.99
0
11
125257.09666666668
0.0
0.0
155134.2
71182.69
149454.4
0.0
0.0
0.0
0.0
0.0
0.0
342.2431
8.99
8.99
0
65
92932.01166666669
0.0
19776.336
123868.26
73745.08
81182.695
0.0
0.0
0.0
0.0
0.0
59329.008
404.3529
13.32
13.32
0
83
Knemolone D
OC1=C(C(C)=O)C(CCCCCCCCC)=CC(O)=C1
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-14-11-15(19)12-16(20)17(14)13(2)18/h11-12,19-20H,3-10H2,1-2H3
8630.812666666667
0.0
850613.8433333334
25892.438
0.0
0.0
0.0
0.0
0.0
1129760.5
1112715.0
309366.03
280.0973
9.78
9.78
0
8
131523.35666666666
0.0
0.0
126476.99
102819.13
165273.95
0.0
0.0
0.0
0.0
0.0
0.0
583.4151
14.82
14.82
0
3
93820.75666666668
88720.34333333334
56249.205
127219.086
40806.484
113436.7
87004.87
75491.71
103664.45
53660.242
63216.383
51870.99
396.0357
1.04
1.04
0
13
65519.283
0.0
0.0
67420.305
57823.164
71314.38
0.0
0.0
0.0
0.0
0.0
0.0
629.4198
16.61
16.61
0
3
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
0.0
0.0
70164.62966666667
0.0
0.0
0.0
0.0
0.0
0.0
111239.63
68473.05
30781.209
324.1237
12.05
12.05
0
8
51768.76433333333
0.0
0.0
47583.133
49386.83
58336.33
0.0
0.0
0.0
0.0
0.0
0.0
318.1553
3.31
3.31
0
39
Salidroside
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
66558.62133333333
0.0
0.0
61902.18
57448.754
80324.93
0.0
0.0
0.0
0.0
0.0
0.0
599.4102
12.83
12.83
0
3
54265.348333333335
0.0
0.0
31043.78
50736.695
81015.57
0.0
0.0
0.0
0.0
0.0
0.0
476.2411
14.09
14.09
0
4
138159.90466666667
0.0
0.0
46848.324
245305.39
122326.0
0.0
0.0
0.0
0.0
0.0
0.0
347.1451
4.46
4.46
0
39
Amygdalin
N#C[C@H](OC1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
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/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20?/m0/s1
0.0
678242.6
204359.46666666667
0.0
0.0
0.0
0.0
838208.9
1196518.9
0.0
0.0
613078.4
794.5782
14.3
14.3
0
18
DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5
nan
nan
146723.82333333333
0.0
0.0
129275.24
82812.95
228083.28
0.0
0.0
0.0
0.0
0.0
0.0
592.2685
16.09
16.09
0
8
373358.7766666667
13977.146666666667
0.0
438010.03
361814.1
320252.2
0.0
0.0
41931.44
0.0
0.0
0.0
600.4177
16.28
16.28
0
3
0.0
25768.759
9214.674333333334
0.0
0.0
0.0
25857.104
24768.355
26680.818
0.0
0.0
27644.023
279.1597
13.25
13.25
0
82
Spectral Match to Dibutyl phthalate from NIST14
nan
nan
1459167.066666667
230852.448
58172.525
1162177.9
1414011.5
1801311.8
70691.664
134351.06
487514.62
43083.92
72855.875
58577.78
652.2871
9.34
9.34
0
28
80462.088
0.0
0.0
93922.25
61189.85
86274.164
0.0
0.0
0.0
0.0
0.0
0.0
375.2686
14.51
14.51
0
3
CHEBI:181245
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
46298.43033333333
0.0
0.0
33719.33
54452.844
50723.117
0.0
0.0
0.0
0.0
0.0
0.0
286.1444
3.38
3.38
0
40
Higenamine
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
64110.46
16005.943333333336
151711.51833333334
41551.01
81754.15
69026.22
0.0
48017.83
0.0
82370.695
147623.75
225140.11
422.218
6.48
6.48
0
24
NCGC00380478-01!(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
COC1=C(OC)C=C(C=C1)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C4=CC(OC)=C(OC)C=C4
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
0.0
5261.491333333333
23562.656
0.0
0.0
0.0
0.0
0.0
15784.474
17650.61
25549.014
27488.344
470.3635
17.09
17.09
0
64
322630.16333333333
79075.719
23266.04233333333
253570.61
310670.16
403649.72
21587.793
70838.664
144800.7
0.0
40122.875
29675.252
275.103
9.99
9.99
0
28
1040655-37-5
O=C(Cc1csc(Nc2cc(Cl)ccc2)n1)NCc1ccco1
InChI=1S/C16H14ClN3O2S/c17-11-3-1-4-12(7-11)19-16-20-13(10-23-16)8-15(21)18-9-14-5-2-6-22-14/h1-7,10H,8-9H2,(H,18,21)(H,19,20)
182481.61666666667
247648.06333333327
325125.16333333333
172631.27
167646.31
207167.27
141637.17
375191.62
226115.4
179490.52
400773.94
395111.03
425.3056
17.09
17.09
0
64
NCGC00380368-01!methyl 3,15,21-tris[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]docosanoate
COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O
InChI=1S/C41H76O20/c1-23(56-39-36(52)33(49)30(46)26(20-42)59-39)15-11-10-14-17-24(57-40-37(53)34(50)31(47)27(21-43)60-40)16-12-8-6-4-3-5-7-9-13-18-25(19-29(45)55-2)58-41-38(54)35(51)32(48)28(22-44)61-41/h23-28,30-44,46-54H,3-22H2,1-2H3
29564.839000000004
0.0
0.0
25380.898
32121.508
31192.111
0.0
0.0
0.0
0.0
0.0
0.0
299.1647
12.64
12.64
0
14
681472.6533333333
0.0
0.0
404304.06
851239.3
788874.6
0.0
0.0
0.0
0.0
0.0
0.0
871.5726
16.71
16.71
0
8
Chlorophyll a
nan
nan
0.0
61080.54
19477.796666666665
0.0
0.0
0.0
65707.53
79931.625
37602.465
28761.525
29671.865
0.0
339.0979
6.02
6.02
0
5
47912.24166666667
0.0
0.0
44102.72
36437.36
63196.645
0.0
0.0
0.0
0.0
0.0
0.0
657.2566
13.52
13.52
0
8
709799.6
298184.8566666667
747345.9333333332
679741.4
680478.4
769179.0
326360.7
258864.17
309329.7
771600.94
717091.8
753345.06
317.1269
8.82
8.82
0
20
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
155206.92
0.0
0.0
92739.7
187912.75
184968.31
0.0
0.0
0.0
0.0
0.0
0.0
476.2412
13.81
13.81
0
4
291478.0533333333
0.0
0.0
279585.5
210183.44
384665.22
0.0
0.0
0.0
0.0
0.0
0.0
824.5519
15.79
15.79
0
18
Spectral Match to Stearidonic acid ethyl ester from NIST14
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC
InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3
0.0
0.0
259545.84333333332
0.0
0.0
0.0
0.0
0.0
0.0
269626.78
245223.47
263787.28
286.1442
10.12
10.12
0
6
Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
O=C(\\C=C\\C=C\\C1=CC=C2OCOC2=C1)N1CCCCC1
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+
27121.35
233672.68666666668
153719.62666666668
81364.05
0.0
0.0
0.0
255509.28
445508.78
0.0
461158.88
0.0
566.5706
16.89
16.89
0
50
53572.27
28568.985666666664
71485.381
45390.81
54876.027
60449.973
33351.01
23031.58
29324.367
88217.15
65989.61
60249.383
690.1872
8.83
8.83
0
56
679042.4633333333
125441.05333333334
0.0
535877.25
731850.44
769399.7
0.0
178206.64
198116.52
0.0
0.0
0.0
318.1341
10.04
10.04
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
155356.44333333333
0.0
0.0
119043.76
185881.23
161144.34
0.0
0.0
0.0
0.0
0.0
0.0
583.4152
16.45
16.45
0
3
139362.62333333332
0.0
0.0
98606.23
140908.64
178573.0
0.0
0.0
0.0
0.0
0.0
0.0
694.4012
11.08
11.08
0
18
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
368825.98
200630.96666666667
107395.988
376260.25
311740.75
418476.94
200608.86
191039.23
210244.81
92670.41
101291.14
128226.414
360.1081
4.77
4.77
0
6
NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match]
COC1=C(O)C=CC(\\\\C=C\\\\C(=O)NCCC2=CC=C(O)C=C2)=C1
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
145799.69
0.0
0.0
141859.2
101925.18
193614.69
0.0
0.0
0.0
0.0
0.0
0.0
659.2843
16.77
16.77
0
63
77139.74433333334
9384.901
0.0
64133.633
77129.61
90155.99
0.0
0.0
28154.703
0.0
0.0
0.0
223.0863
8.02
8.02
0
34
22723.037333333337
20304.494666666666
105683.62466666668
0.0
38044.55
30124.562
60913.484
0.0
0.0
107111.38
89674.26
120265.234
292.155
7.57
7.57
0
6
Sibiricose A6
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
119790.44333333334
0.0
0.0
109883.85
110552.98
138934.5
0.0
0.0
0.0
0.0
0.0
0.0
357.0819
3.56
3.56
0
41
(2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid
O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)/C=C\\c1ccc(O)cc1
InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5-/t16-/m0/s1
937986.4
104092.01833333333
0.0
882091.1
923312.8
1008555.3
27193.635
128602.26
156480.16
0.0
0.0
0.0
600.4175
16.09
16.09
0
3
87336.56933333333
0.0
0.0
83139.875
65385.703
113484.13
0.0
0.0
0.0
0.0
0.0
0.0
634.2796
16.18
16.18
0
8
101877.72000000002
53262.9
0.0
104035.93
81625.1
119972.13
61983.61
57097.77
40707.32
0.0
0.0
0.0
465.1736
4.34
4.34
0
88
2034287-08-4
CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChI=1S/C17H22FN5O2/c1-2-19-16(24)22-9-7-12(8-10-22)11-15-20-21-17(25)23(15)14-6-4-3-5-13(14)18/h3-6,12H,2,7-11H2,1H3,(H,19,24)(H,21,25)
48785.73533333334
17307.04566666667
124887.46666666667
46105.82
43761.48
56489.906
51921.137
0.0
0.0
0.0
0.0
374662.4
354.1099
10.76
10.76
0
24
40848.61666666667
0.0
0.0
40968.25
33296.58
48281.02
0.0
0.0
0.0
0.0
0.0
0.0
373.2531
11.81
11.81
0
94
107190.408
0.0
0.0
118813.21
72579.03
130178.984
0.0
0.0
0.0
0.0
0.0
0.0
316.1911
5.16
5.16
0
15
329863.6533333333
0.0
0.0
304922.5
324172.16
360496.3
0.0
0.0
0.0
0.0
0.0
0.0
379.064
3.55
3.55
0
78
NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)-
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1
49638.958333333336
0.0
0.0
44472.445
48028.637
56415.793
0.0
0.0
0.0
0.0
0.0
0.0
219.1746
10.51
10.51
0
61
52597.954
0.0
0.0
47013.9
52257.992
58521.97
0.0
0.0
0.0
0.0
0.0
0.0
463.0563
8.02
8.02
0
20
88053.928
0.0
10827.626333333334
81729.39
23939.334
158493.06
0.0
0.0
0.0
32482.879
0.0
0.0
489.2237
5.67
5.67
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
0.0
104295.22666666668
56899.282666666666
0.0
0.0
0.0
0.0
124690.04
188195.64
0.0
117757.93
52939.918
610.6251
16.88
16.88
0
50
54116.38533333333
0.0
0.0
45651.71
57004.38
59693.066
0.0
0.0
0.0
0.0
0.0
0.0
332.1347
2.86
2.86
0
39
Amygdalin
N#C[C@H](OC1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
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/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20?/m0/s1
0.0
118082.27333333332
0.0
0.0
0.0
0.0
61391.535
262022.66
30832.625
0.0
0.0
0.0
285.1239
4.4
4.4
0
90
"2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:102040"
N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12
"InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2"
0.0
0.0
5694274.566666666
0.0
0.0
0.0
0.0
0.0
0.0
7618878.5
6258310.0
3205635.2
342.1706
4.41
4.41
0
9
Spegatrine
C/C=C1/C[N+]2(C)C3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO
InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1
101219.38333333336
30970.36666666667
436466.3666666667
85949.77
102684.0
115024.38
32986.6
31321.555
28602.945
358439.38
421629.62
529330.1
306.1705
8.9
8.9
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
65586.64566666666
0.0
0.0
50487.617
67310.82
78961.5
0.0
0.0
0.0
0.0
0.0
0.0
371.222
13.36
13.36
0
14
38651.87733333334
0.0
0.0
30609.992
36733.26
48612.38
0.0
0.0
0.0
0.0
0.0
0.0
275.1028
9.34
9.34
0
28
152164.15666666665
94142.43
572100.75
133907.84
150980.16
171604.47
67258.26
172008.53
43160.5
250781.27
513008.38
952512.6
371.1489
10.1
10.1
0
24
Massbank:PR303923 Arctigenin
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1
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
342618.44
25124.736666666668
508134.53
299859.25
326351.6
401644.47
0.0
75374.21
0.0
172594.97
459971.12
891837.5
741.2908
10.49
10.49
0
24
113282.34133333332
10800.675
0.0
111435.914
84067.88
144343.23
0.0
0.0
32402.025
0.0
0.0
0.0
600.4161
16.66
16.66
0
3
80159.057
0.0
0.0
86621.055
66342.766
87513.35
0.0
0.0
0.0
0.0
0.0
0.0
618.4278
14.06
14.06
0
3
36479.60866666667
0.0
50125.10566666666
35424.91
30923.572
43090.344
0.0
0.0
0.0
49301.504
72808.055
28265.758
300.1448
1.12
1.12
0
6
Anomuricine
COC1=CC=C(C[C@]2([H])NCCC3=C2C=C(OC)C(OC)=C3O)C=C1
InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3/t16-/m0/s1
0.0
0.0
65194.606
0.0
0.0
0.0
0.0
0.0
0.0
81298.625
76974.4
37310.793
290.1028
3.65
3.65
0
6
214381.16666666663
88462.40666666666
100197.669
270739.97
0.0
372403.53
265387.22
0.0
0.0
228490.58
40186.047
31916.38
303.1345
1.24
1.24
0
6
102640.19333333331
0.0
0.0
97974.95
98211.91
111733.72
0.0
0.0
0.0
0.0
0.0
0.0
419.0095
3.55
3.55
0
41
4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1
InChI=1S/C20H28O9/c1-11(27-16(23)8-5-13-3-6-14(22)7-4-13)9-12(2)28-20-19(26)18(25)17(24)15(10-21)29-20/h3-8,11-12,15,17-22,24-26H,9-10H2,1-2H3/b8-5+/t11?,12?,15-,17-,18+,19-,20-/m1/s1
38037.573
14374.039
0.0
36480.867
38684.676
38947.176
0.0
43122.117
0.0
0.0
0.0
0.0
237.1851
10.74
10.74
0
61
103207.465
0.0
0.0
80815.44
104571.08
124235.875
0.0
0.0
0.0
0.0
0.0
0.0
388.0882
2.97
2.97
0
43
ESCULIN
C1=CC(=O)OC2=C1C=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O
"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/t10-,12-,13+,14-,15-/m1/s1"
58277.117666666665
0.0
0.0
48327.56
61373.527
65130.266
0.0
0.0
0.0
0.0
0.0
0.0
323.1281
10.08
10.08
0
71
45927.136666666665
65819.52
77301.98666666668
68913.56
0.0
68867.85
66779.555
70703.56
59975.445
73425.39
92911.125
65569.445
424.364
14.64
14.64
0
36
Polidocanol
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
"InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3"
57772.44066666666
0.0
0.0
60253.812
46184.78
66878.73
0.0
0.0
0.0
0.0
0.0
0.0
618.4283
13.13
13.13
0
3
Spectral Match to .beta.-Cryptoxanthin from NIST14
nan
nan
20631.782666666662
15012.527333333332
20565.54566666667
0.0
31575.332
30320.016
45037.582
0.0
0.0
61696.637
0.0
0.0
262.1441
7.64
7.64
0
6
NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide [IIN-based: Match]
COC1=C(O)C=CC(\\\\C=C\\\\C(=O)NCCCCNC(C)=O)=C1
InChI=1S/C16H22N2O4/c1-12(19)17-9-3-4-10-18-16(21)8-6-13-5-7-14(20)15(11-13)22-2/h5-8,11,20H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,21)/b8-6+
292603.13
0.0
0.0
301332.94
255582.73
320893.72
0.0
0.0
0.0
0.0
0.0
0.0
393.2789
14.07
14.07
0
3
NCGC00380456-01
CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1
InChI=1S/C36H58O11/c1-30(2,44)24-10-12-33(5,47-24)19-9-11-31(3)20-7-8-21-34(6,29(43)46-28-27(42)26(41)25(40)18(16-37)45-28)22(38)15-23(39)36(21)17-35(20,36)14-13-32(19,31)4/h18-28,37-42,44H,7-17H2,1-6H3
56185.174666666666
0.0
50993.87033333333
54141.52
53307.188
61106.816
0.0
0.0
0.0
46972.734
50568.4
55440.477
752.1874
8.83
8.83
0
20
33130.737
0.0
0.0
27834.379
38240.234
33317.598
0.0
0.0
0.0
0.0
0.0
0.0
462.213
1.67
1.67
0
44
0.0
79929.37666666666
130289.81333333334
0.0
0.0
0.0
48537.91
191250.22
0.0
75498.13
130298.01
185073.3
264.2325
12.65
12.65
0
100
0.0
100881.17666666664
53535.105
0.0
0.0
0.0
91055.73
127517.49
84070.31
42420.227
62196.348
55988.74
259.988
3.78
3.78
0
105
795481.0666666668
15635.786333333332
0.0
587346.1
371521.0
1427576.1
29001.105
17906.254
0.0
0.0
0.0
0.0
653.297
16.69
16.69
0
7
83888.66666666667
0.0
0.0
89551.74
71657.17
90457.09
0.0
0.0
0.0
0.0
0.0
0.0
409.2741
13.93
13.93
0
3
35559.130333333334
0.0
0.0
37375.863
27321.434
41980.094
0.0
0.0
0.0
0.0
0.0
0.0
327.2323
12.14
12.14
0
3
NCGC00385237-01
CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C
InChI=1S/C30H48O4/c1-18(22(31)12-13-26(2,3)34)19-11-14-30(8)25-23(32)17-21-20(9-10-24(33)27(21,4)5)28(25,6)15-16-29(19,30)7/h12-13,17-20,22,24-25,31,33-34H,9-11,14-16H2,1-8H3/b13-12+
165674.56999999998
0.0
80435.026
158324.97
158811.72
179887.02
0.0
0.0
0.0
45602.664
70920.914
124781.5
370.1413
10.1
10.1
0
24
46433.639
0.0
0.0
37443.605
48279.785
53577.527
0.0
0.0
0.0
0.0
0.0
0.0
303.1959
13.81
13.81
0
27
0.0
13168.747333333333
25383.52733333333
0.0
0.0
0.0
0.0
39506.242
0.0
0.0
32064.59
44085.992
264.2323
6.21
6.21
0
76
116101.995
0.0
0.0
113302.55
83827.375
151176.06
0.0
0.0
0.0
0.0
0.0
0.0
638.4397
15.27
15.27
0
18
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
100675.95333333332
0.0
0.0
104255.04
80945.74
116827.08
0.0
0.0
0.0
0.0
0.0
0.0
344.2587
9.64
9.64
0
65
14586.644
0.0
12017.18
23957.979
0.0
19801.953
0.0
0.0
0.0
0.0
0.0
36051.54
476.3069
4.69
4.69
0
36
94890743.33333331
35549855.333333336
104197993.33333331
84792664.0
96475496.0
103404070.0
35200060.0
33031146.0
38418360.0
96387730.0
109298060.0
106908190.0
318.1342
8.83
8.83
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
33506.58933333333
0.0
0.0
27081.213
28276.43
45162.125
0.0
0.0
0.0
0.0
0.0
0.0
696.4172
11.88
11.88
0
18
Spectral Match to 1-Linoleoylglycerol from NIST14
nan
nan
109365.72333333331
0.0
89876.62
98259.14
84283.48
145554.55
0.0
0.0
0.0
62379.38
96061.06
111189.42
867.2131
4.29
4.29
0
69
Procyanidin C1 40eV
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
MOJZMWJRUKIQGL-XILRTYJMSA-N
105333.31166666666
0.0
11411.78
112514.375
63716.66
139768.9
0.0
0.0
0.0
0.0
34235.34
0.0
300.16
4.2
4.2
0
40
N,O-dimethylcoclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(OC)C=C3)([H])N(C)CC2)=C1
InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1
733114.8866666667
0.0
0.0
634525.9
564434.7
1000384.06
0.0
0.0
0.0
0.0
0.0
0.0
609.2712
15.32
15.32
0
8
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
71012.77500000001
0.0
0.0
48711.715
73342.73
90983.88
0.0
0.0
0.0
0.0
0.0
0.0
304.1185
8.54
8.54
0
6
Sibiricose A6
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
359164.1333333333
0.0
0.0
347529.7
283920.7
446042.0
0.0
0.0
0.0
0.0
0.0
0.0
829.5073
15.79
15.79
0
26
191110.8033333333
53321.03533333334
211441.66
173296.52
204402.2
195633.69
65595.74
43633.656
50733.71
207708.45
208573.45
218043.08
495.6707
8.83
8.83
0
79
0.0
17328.118
28636.267666666667
0.0
0.0
0.0
27302.012
24682.342
0.0
32227.652
27636.137
26045.014
232.9234
0.88
0.88
0
62
87580175.33333333
21098932.33333333
0.0
87415910.0
79349120.0
95975496.0
16171185.0
22535002.0
24590610.0
0.0
0.0
0.0
344.2226
6.06
6.06
0
15
0.0
0.0
43105.14633333334
0.0
0.0
0.0
0.0
0.0
0.0
69774.24
34467.402
25073.797
344.186
4.82
4.82
0
40
Mexiletine
Cc1c(OCC(C)N)c(C)ccc1
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
97264.69333333334
0.0
0.0
90827.18
72226.51
128740.39
0.0
0.0
0.0
0.0
0.0
0.0
761.1888
16.09
16.09
0
8
Pheophytin a
nan
nan
62973.12899999999
0.0
0.0
58628.918
46622.555
83667.914
0.0
0.0
0.0
0.0
0.0
0.0
608.2634
15.63
15.63
0
8
35034.308
0.0
0.0
31340.771
37671.703
36090.45
0.0
0.0
0.0
0.0
0.0
0.0
371.222
12.82
12.82
0
14
225076.07333333333
89380.23999999999
93336.15666666668
154403.14
243400.3
277424.78
81743.92
97937.81
88458.99
97407.94
91800.64
90799.89
520.3404
12.06
12.06
0
23
Sphingomyelin (d18:1/18:0) CollisionEnergy:102040
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
"InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1"
48622.265666666666
0.0
0.0
41311.496
49535.418
55019.883
0.0
0.0
0.0
0.0
0.0
0.0
231.1018
10.08
10.08
0
34
7891.564333333333
0.0
226422.08
23674.693
0.0
0.0
0.0
0.0
0.0
221742.36
229235.1
228288.78
342.134
8.07
8.07
0
6
ILEPCIMIDE
O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1
"InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+"
0.0
0.0
93035.16133333334
0.0
0.0
0.0
0.0
0.0
0.0
55828.934
102134.93
121141.62
339.1595
8.54
8.54
0
24
47109.98533333334
0.0
0.0
49886.13
45619.01
45824.816
0.0
0.0
0.0
0.0
0.0
0.0
827.4919
16.35
16.35
0
26
73384.66666666667
0.0
0.0
59992.88
69193.69
90967.43
0.0
0.0
0.0
0.0
0.0
0.0
342.1315
8.26
8.26
0
45
63833.691
8345.936333333333
84589.52233333334
57475.81
58210.543
75814.72
0.0
25037.809
0.0
41078.777
78818.62
133871.17
282.0891
10.49
10.49
0
47
0.0
58015.81666666667
46788.72
0.0
0.0
0.0
0.0
84651.83
89395.62
0.0
81758.086
58608.074
610.6251
16.75
16.75
0
50
122715.01866666666
16387.199333333334
0.0
114174.086
103739.2
150231.77
49161.598
0.0
0.0
0.0
0.0
0.0
599.4105
11.15
11.15
0
3
46262.411
0.0
0.0
49713.13
39371.273
49702.83
0.0
0.0
0.0
0.0
0.0
0.0
789.5152
16.53
16.53
0
18
147890.92
81741.478
95343.268
100414.92
173452.5
169805.34
73903.164
84933.61
86387.66
96005.14
97703.0
92321.664
478.2935
12.0
12.0
0
18
PE-DAG (16:1/18:2)
nan
nan
27367.78933333333
0.0
68782.85933333333
23933.092
24673.076
33497.2
0.0
0.0
0.0
43000.918
84023.52
79324.14
581.1872
5.08
5.08
0
54
60053.42833333334
7458.894
86387.11899999999
54201.664
55625.637
70332.984
0.0
22376.682
0.0
40979.707
80245.85
137935.8
323.1282
10.49
10.49
0
71
30439.25633333333
0.0
0.0
30761.992
24309.465
36246.312
0.0
0.0
0.0
0.0
0.0
0.0
600.4176
13.67
13.67
0
3
32732.320333333333
15818.468
9407.17
52042.348
0.0
46154.613
23568.434
23886.97
0.0
28221.51
0.0
0.0
344.1861
3.94
3.94
0
40
AC1L9EVY CollisionEnergy:102040
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC
"InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1"
8121.208333333333
6226.266666666666
36406.315
0.0
24363.625
0.0
0.0
18678.8
0.0
36157.195
36801.406
36260.344
337.9701
0.88
0.88
0
5
163863.16666666666
0.0
0.0
151422.14
115675.25
224492.11
0.0
0.0
0.0
0.0
0.0
0.0
842.5624
14.12
14.12
0
18
0.0
55326.36333333334
19542.768333333333
0.0
0.0
0.0
96371.38
69607.71
0.0
58628.305
0.0
0.0
323.9782
1.04
1.04
0
59
40258.633
0.0
0.0
41306.938
34195.766
45273.195
0.0
0.0
0.0
0.0
0.0
0.0
407.2587
9.19
9.19
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
48365.55666666666
0.0
0.0
39691.36
46074.23
59331.08
0.0
0.0
0.0
0.0
0.0
0.0
619.2919
17.1
17.1
0
8
33729.535
0.0
0.0
38858.355
24565.67
37764.58
0.0
0.0
0.0
0.0
0.0
0.0
619.2921
16.92
16.92
0
8
109677.35166666668
0.0
0.0
132385.67
80903.33
115743.055
0.0
0.0
0.0
0.0
0.0
0.0
602.4332
14.27
14.27
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
197297.14
0.0
0.0
171367.08
123455.18
297069.16
0.0
0.0
0.0
0.0
0.0
0.0
653.2975
16.43
16.43
0
8
842866.0133333333
223266.74666666667
0.0
874469.44
616036.4
1038092.2
153772.9
250343.28
265684.06
0.0
0.0
0.0
316.1912
5.48
5.48
0
15
50932.51966666666
0.0
0.0
57125.074
35400.465
60272.02
0.0
0.0
0.0
0.0
0.0
0.0
298.1444
3.62
3.62
0
40
PF-9366
CN(C)CCc1nnc2cc(-c3ccccc3)c3c(ccc(Cl)c3)n12
InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
36860.87233333333
0.0
0.0
39143.98
33732.11
37706.527
0.0
0.0
0.0
0.0
0.0
0.0
435.2887
16.44
16.44
0
3
222226.41666666663
0.0
0.0
194320.64
218518.95
253839.66
0.0
0.0
0.0
0.0
0.0
0.0
554.1695
4.78
4.78
0
60
NCGC00169057-02_C17H26O11_Methyl (1S,4aS,5R,7S,7aS)-1-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
COC(=O)\\C1=C\\O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]1[C@H](O)C[C@]3(C)O
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
323868.67
79655.591
429785.44333333336
289605.66
304201.97
377798.38
60105.535
130104.484
48756.754
218010.53
403449.7
667896.1
335.1282
10.49
10.49
0
8
289913.39
28653.907
20668.803333333333
203218.8
288467.34
378054.03
26826.117
32230.604
26905.0
0.0
29231.9
32774.51
532.3486
12.14
12.14
0
18
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
111068.94666666666
0.0
0.0
139467.88
84991.62
108747.34
0.0
0.0
0.0
0.0
0.0
0.0
643.2893
17.2
17.2
0
8
93243.14
35040.28366666666
94223.9
100391.86
92762.11
86575.45
34903.984
33117.312
37099.555
92597.1
89882.11
100192.49
737.1861
8.82
8.82
0
12
2738093.4
218721.6533333333
0.0
2521977.5
2417314.2
3274988.5
136114.72
371920.44
148129.8
0.0
0.0
0.0
621.3068
17.22
17.22
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
1437212.9799999995
66119.46233333334
0.0
1347724.5
945081.44
2018833.0
106758.52
63586.867
28013.0
0.0
0.0
0.0
637.3014
16.77
16.77
0
8
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
99287.62666666666
0.0
0.0
81650.28
81671.24
134541.36
0.0
0.0
0.0
0.0
0.0
0.0
822.5362
15.96
15.96
0
18
118948.23
0.0
0.0
79506.81
108944.19
168393.69
0.0
0.0
0.0
0.0
0.0
0.0
313.2741
13.38
13.38
0
58
Spectral Match to Monolaurin from NIST14
CCCCCCCCCCCC(=O)OCC(CO)O
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3
70100.76666666666
925677.5066666668
10080570.0
56575.02
67896.59
85830.69
756216.5
1610783.9
410032.12
5876521.0
11172225.0
13192964.0
323.1284
9.2
9.2
0
24
4,4'-Dimethoxychalcone
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
52645.25
0.0
0.0
42879.05
57479.766
57576.934
0.0
0.0
0.0
0.0
0.0
0.0
366.1007
4.09
4.09
0
40
1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
423404.4966666668
0.0
0.0
408222.34
339982.03
522009.12
0.0
0.0
0.0
0.0
0.0
0.0
629.2374
14.34
14.34
0
21
86834.578
14383.699333333332
0.0
82995.164
69508.586
107999.984
0.0
0.0
43151.098
0.0
0.0
0.0
748.4763
15.63
15.63
0
66
258559.31
368437.7233333333
831481.4166666666
254901.27
204026.56
316750.1
270949.97
537425.9
296937.3
510708.25
761559.6
1222176.4
233.1175
8.89
8.89
0
34
44977.24133333333
0.0
0.0
37296.01
45550.562
52085.152
0.0
0.0
0.0
0.0
0.0
0.0
374.1087
3.22
3.22
0
41
Saccatoside
C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O
InChI=1S/C30H38O16/c1-12-19(35)22(38)25(43-17(34)7-4-13-2-5-14(33)6-3-13)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-23(39)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1
63215.744666666666
0.0
0.0
44078.027
60747.797
84821.41
0.0
0.0
0.0
0.0
0.0
0.0
454.2591
14.09
14.09
0
11
32763.04
0.0
10106.545666666669
24993.46
29680.34
43615.32
0.0
0.0
0.0
0.0
0.0
30319.637
534.3642
13.03
13.03
0
18
Spectral Match to 1-Linoleoylglycerol from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(CO)O
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
95411.85
0.0
0.0
82360.66
79397.52
124477.37
0.0
0.0
0.0
0.0
0.0
0.0
508.1968
9.37
9.37
0
28
56141.94666666668
0.0
0.0
38589.758
43671.168
86164.914
0.0
0.0
0.0
0.0
0.0
0.0
311.2585
12.88
12.88
0
58
(2R,6R)-2-methyl-6-pentadecylpiperidine
CCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)CCC1
InChI=1S/C21H43N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(2)22-21/h20-22H,3-19H2,1-2H3/t20-,21-/m0/s1
120672.558
17066.911333333333
0.0
99283.984
115252.92
147480.77
0.0
0.0
51200.734
0.0
0.0
0.0
221.0811
8.26
8.26
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
0.0
188320.6233333333
90578.79333333332
0.0
0.0
0.0
0.0
300404.25
264557.62
0.0
0.0
271736.38
587.5493
16.88
16.88
0
8
39979.545666666665
12001.198
0.0
33915.004
38896.863
47126.77
0.0
0.0
36003.594
0.0
0.0
0.0
526.1921
5.1
5.1
0
53
0.0
176348.08333333334
42381.992
0.0
0.0
0.0
133296.45
254030.03
141717.77
0.0
74619.836
52526.14
313.0825
3.77
3.77
0
42
374460.1866666667
90802.35
438044.3033333334
347523.66
310899.34
464957.56
114430.78
59274.54
98701.73
404749.0
435681.88
473702.03
291.0868
4.22
4.22
0
93
Catechin
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
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
49654.795666666665
0.0
0.0
29215.412
53572.145
66176.83
0.0
0.0
0.0
0.0
0.0
0.0
621.2449
8.47
8.47
0
28
1021129.2
22863.454
0.0
903421.5
624550.0
1535416.1
0.0
41254.266
27336.096
0.0
0.0
0.0
635.287
16.17
16.17
0
8
213157.62666666665
52289.286
0.0
218287.75
187721.83
233463.3
39132.55
55752.55
61982.758
0.0
0.0
0.0
347.231
6.06
6.06
0
22
353833.28
0.0
0.0
359955.7
290448.2
411095.94
0.0
0.0
0.0
0.0
0.0
0.0
583.4154
12.74
12.74
0
3
137754.34
29326.866
153599.95
117889.44
150964.72
144408.86
28745.035
25746.887
33488.676
142621.69
159073.06
159105.1
334.1291
7.29
7.29
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
112006.19333333331
0.0
0.0
108748.21
69472.53
157797.84
0.0
0.0
0.0
0.0
0.0
0.0
623.2508
13.64
13.64
0
8
ferulic acid CollisionEnergy:205060
COc1cc(C=CC(=O)O)ccc1O
"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+"
70590.93833333334
0.0
0.0
71513.945
62297.03
77961.84
0.0
0.0
0.0
0.0
0.0
0.0
665.2969
17.06
17.06
0
8
45714.29433333333
0.0
0.0
49855.004
37552.324
49735.555
0.0
0.0
0.0
0.0
0.0
0.0
391.2638
13.57
13.57
0
94
61278.51499999999
0.0
0.0
62350.562
45630.863
75854.12
0.0
0.0
0.0
0.0
0.0
0.0
583.415
15.27
15.27
0
3
0.0
0.0
108639.52
0.0
0.0
0.0
0.0
0.0
0.0
92571.34
111893.55
121453.67
242.1026
1.0
1.0
0
72
Dianthoside
Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1
InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1
78649.85666666667
0.0
0.0
72721.63
76831.85
86396.09
0.0
0.0
0.0
0.0
0.0
0.0
455.999
3.55
3.55
0
41
29725.114
30115.744666666666
83343.746
26019.71
27837.932
35317.7
0.0
90347.234
0.0
47903.734
84039.02
118088.484
205.1954
12.62
12.62
0
10
5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O
InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)
172891.79133333333
0.0
0.0
171792.78
127917.734
218964.86
0.0
0.0
0.0
0.0
0.0
0.0
618.4285
12.14
12.14
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
0.0
0.0
211205.96566666663
0.0
0.0
0.0
0.0
0.0
0.0
59783.867
246227.5
327606.53
205.1954
16.88
16.88
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
731843.7333333334
64015.35533333333
0.0
0.0
1450275.5
745255.7
0.0
84729.266
107316.8
0.0
0.0
0.0
431.3525
16.01
16.01
0
64
26623.449000000004
29242.335000000003
65698.33466666668
35692.773
44177.574
0.0
32940.055
31667.725
23119.225
74547.97
62320.94
60226.094
220.9816
0.88
0.88
0
5
Thelephoric acid
O=C1c2c(c3c(cc(O)c(O)c3)o2)C(=O)c2c1c1c(o2)cc(c(c1)O)O
"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H"
231251.90666666665
38197.600333333336
127925.735
193051.03
238931.42
261773.27
33252.086
33087.973
48252.742
103735.625
134220.7
145820.88
304.1186
7.7
7.7
0
6
Sibiricose A6
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
37416.46
45429.853
221759.02
61860.38
0.0
50389.0
51115.004
36697.188
48477.367
211725.64
266588.22
186963.2
268.1335
5.32
5.32
0
9
Asimilobine
215096.75333333333
81018.84733333334
158894.91333333333
294683.34
83759.7
266847.22
85547.766
73979.586
83529.19
174370.39
155450.27
146864.08
282.1494
6.52
6.52
0
8
Massbank:NA002903 (-)-Nuciferine|Nuciferine|(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CN1CCc2cc(c(c-3c2[C@H]1Cc4c3cccc4)OC)OC
1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1
73162.39833333333
0.0
0.0
70732.59
103663.96
45090.645
0.0
0.0
0.0
0.0
0.0
0.0
870.5658
16.49
16.49
0
8
Pheophytin a
nan
nan
21933.612
20652.443333333333
78186.85566666667
26452.871
39347.965
0.0
0.0
61957.33
0.0
143572.39
53396.29
37591.887
471.2132
6.22
6.22
0
2
Cintriamide
COc1cc(C=CC(N)=O)cc(OC)c1OC
"InChI=1S/C12H15NO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H2,13,14)/b5-4+"
179414.29666666666
64491.46333333334
520018.68333333335
158375.92
173413.25
206453.72
65253.0
74074.77
54146.62
459309.9
548656.9
552089.25
314.1392
6.61
6.61
0
6
NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match]
COC1=C(O)C=CC(\\\\C=C\\\\C(=O)NCCC2=CC=C(O)C=C2)=C1
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
45898.087666666666
0.0
29070.685
47271.156
44093.22
46329.887
0.0
0.0
0.0
41815.688
45396.367
0.0
459.0617
8.82
8.82
0
2
700200.6866666666
136214.0006666667
26327.589666666667
578670.06
679134.6
842797.4
31910.152
96221.82
280510.03
0.0
39843.023
39139.746
657.2425
9.58
9.58
0
4
45312.21666666667
0.0
72844.40999999999
67404.9
0.0
68531.75
0.0
0.0
0.0
0.0
110094.0
108439.23
505.1767
1.0
1.0
0
39
beta-Lactose - 40.0 eV
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
106737.31866666667
0.0
0.0
149732.14
76758.23
93721.586
0.0
0.0
0.0
0.0
0.0
0.0
467.1819
7.32
7.32
0
2
"(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:102040"
COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1
"InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+"
217637.44333333336
128420.97766666666
66237.61333333334
161002.34
198583.05
293326.94
33930.633
152480.03
198852.27
44496.14
79573.46
74643.24
657.2426
9.99
9.99
0
4
67429.59366666667
0.0
0.0
69396.086
59278.14
73614.555
0.0
0.0
0.0
0.0
0.0
0.0
317.1841
3.68
3.68
0
40
0.0
203100.1433333333
2286931.9
0.0
0.0
0.0
159422.05
361114.3
88764.08
1282363.5
2541196.0
3037236.2
341.1387
9.2
9.2
0
24
Knemolic acid B
OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1
InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23)
191020.42
0.0
0.0
188506.84
166553.19
218001.23
0.0
0.0
0.0
0.0
0.0
0.0
476.2286
2.46
2.46
0
44
1564795.9666666668
262994.9733333333
0.0
1367630.4
1578213.4
1748544.1
156891.88
332381.16
299711.88
0.0
0.0
0.0
568.4265
16.6
16.6
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
62580.62100000001
0.0
0.0
56706.848
50354.965
80680.05
0.0
0.0
0.0
0.0
0.0
0.0
655.3128
13.77
13.77
0
68
39878.31266666667
0.0
0.0
33818.29
38317.992
47498.656
0.0
0.0
0.0
0.0
0.0
0.0
757.0732
3.55
3.55
0
41
96139.95333333332
0.0
0.0
65528.93
92380.63
130510.3
0.0
0.0
0.0
0.0
0.0
0.0
537.3039
12.14
12.14
0
29
65940.21666666666
0.0
0.0
69874.89
48510.04
79435.72
0.0
0.0
0.0
0.0
0.0
0.0
330.1705
3.15
3.15
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
505828.6
272512.0266666667
224485.50833333333
0.0
909564.9
607920.9
126743.89
266831.66
423960.53
107290.445
259083.52
307082.56
796.5939
17.25
17.25
0
18
DG(18:2/0:0/18:2); [M+NH4]+ C39H72N1O5
nan
nan
4135696.233333333
47379.70133333333
0.0
3857592.2
3150999.5
5398497.0
0.0
72459.62
69679.484
0.0
0.0
0.0
592.2685
15.86
15.86
0
8
1021482.6166666666
12755.523333333333
0.0
1143623.4
667518.25
1253306.2
0.0
0.0
38266.57
0.0
0.0
0.0
300.1599
3.62
3.62
0
40
Higenamine
OC1=CC=C(C=C1)CC2NCCC3=CC(O)=C(O)C=C32
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
38375.47233333333
0.0
0.0
39954.793
30422.664
44748.96
0.0
0.0
0.0
0.0
0.0
0.0
434.2819
16.44
16.44
0
3
71478.48366666667
0.0
0.0
61967.996
58466.445
94001.01
0.0
0.0
0.0
0.0
0.0
0.0
627.2318
9.37
9.37
0
4
0.0
0.0
231572.78666666665
0.0
0.0
0.0
0.0
0.0
0.0
313168.75
176053.67
205495.94
344.1497
6.77
6.77
0
6
NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match]
COC1=C(O)C=CC(\\\\C=C\\\\C(=O)NCCC2=CC=C(O)C=C2)=C1
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
32605.78133333333
0.0
0.0
30048.531
30035.043
37733.77
0.0
0.0
0.0
0.0
0.0
0.0
284.1498
1.71
1.71
0
6
1839060.1666666667
0.0
335958.60000000003
0.0
0.0
5517180.5
0.0
0.0
0.0
541310.0
466565.8
0.0
794.5783
14.21
14.21
0
18
DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5
nan
nan
128289.94333333331
62103.12100000001
318911.48666666663
88448.76
163679.67
132741.4
54723.85
100861.54
30723.973
235545.06
297401.5
423787.9
450.2492
6.48
6.48
0
24
NCGC00380478-01!(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
COC1=C(OC)C=C(C=C1)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C4=CC(OC)=C(OC)C=C4
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
45571.435
0.0
0.0
36896.547
42605.453
57212.305
0.0
0.0
0.0
0.0
0.0
0.0
735.1381
3.55
3.55
0
78
8168710.5
1651761.5
31915.491
8306882.0
7380685.5
8818564.0
1049467.6
1915139.1
1990677.8
21237.053
35196.21
39313.21
621.3069
17.04
17.04
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
214232.04666666663
20323.411333333333
0.0
184768.27
209720.6
248207.27
0.0
0.0
60970.234
0.0
0.0
0.0
499.317
13.84
13.84
0
11
26326.535666666663
17480.375666666667
71512.68766666666
34677.617
44301.99
0.0
0.0
30900.148
21540.979
74515.414
75195.055
64827.594
400.9397
0.88
0.88
0
5
66534.77666666667
42015.677
0.0
62638.777
65023.363
71942.19
42884.242
40786.227
42376.562
0.0
0.0
0.0
229.1227
6.9
6.9
0
30
abscisic acid CollisionEnergy:205060
CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(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"
46498.76833333333
0.0
0.0
44157.742
36308.137
59030.426
0.0
0.0
0.0
0.0
0.0
0.0
607.2552
15.87
15.87
0
8
424548.39333333337
62946.35
0.0
323139.34
407456.28
543049.56
0.0
0.0
188839.05
0.0
0.0
0.0
454.2592
13.81
13.81
0
11
454365.8233333334
127259.84466666666
577057.1666666667
317765.53
571402.06
473929.88
192176.86
93599.51
96003.164
1046772.56
291479.84
392919.1
207.0655
7.38
7.38
0
48
SINAPIC ACID CollisionEnergy:205060
COc1cc(C=CC(=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+"
156809.6066666667
0.0
0.0
118539.32
193014.73
158874.77
0.0
0.0
0.0
0.0
0.0
0.0
870.5657
16.71
16.71
0
8
Pheophytin a
nan
nan
22473.50533333333
0.0
125312.72166666666
0.0
0.0
67420.516
0.0
0.0
0.0
77565.195
152991.36
145381.61
453.3983
15.89
15.89
0
36
Spectral Match to Nonaethylene glycol from NIST14
nan
nan
0.0
15326.312666666669
597518.9333333333
0.0
0.0
0.0
0.0
45978.938
0.0
247266.9
608566.5
936723.4
717.2909
9.2
9.2
0
24
34414.57666666667
0.0
15763.25
53537.74
49705.99
0.0
0.0
0.0
0.0
0.0
0.0
47289.75
436.0645
8.8
8.8
0
20
264952.11
399928.9033333333
279813.7966666667
254604.27
338716.44
201535.62
409816.38
360696.8
429273.53
345560.7
266792.0
227088.69
202.9515
1.05
1.05
0
84
0.0
168332.03133333335
724929.5666666668
0.0
0.0
0.0
128262.734
293461.78
83271.58
303017.1
678593.2
1193178.4
355.1176
10.71
10.71
0
24
7,8-dihydromethysticin
COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1
InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1
60289.116
0.0
0.0
51102.188
62505.24
67259.92
0.0
0.0
0.0
0.0
0.0
0.0
201.0912
10.08
10.08
0
52
0.0
0.0
409686.9666666666
0.0
0.0
0.0
0.0
0.0
0.0
595463.25
422123.38
211474.27
326.1396
3.67
3.67
0
40
PJ34
CN(C)CC(=O)Nc1cc2c(cc1)[nH]c(=O)c1ccccc12
InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
160130.84333333335
67876.78033333334
385043.20333333337
113342.65
198767.28
168282.6
52148.15
119146.33
32335.861
242594.95
365952.06
546582.6
369.17
6.48
6.48
0
24
"4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060"
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC
"InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1"
0.0
84556.98666666668
27772.656666666662
0.0
0.0
0.0
147732.14
105938.82
0.0
83317.97
0.0
0.0
305.9676
1.04
1.04
0
59
0.0
262885.10000000003
38594.27833333333
0.0
0.0
0.0
60817.5
535420.6
192417.2
0.0
73162.03
42620.805
297.0875
3.77
3.77
0
42
4-PYRIDOXATE - 60.0 eV
CC1=NC=C(CO)C(C(O)=O)=C1O
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
0.0
87870.32433333334
0.0
0.0
0.0
0.0
33844.953
199584.61
30181.41
0.0
0.0
0.0
205.1954
13.0
13.0
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
0.0
103183.58333333331
17541.652333333335
0.0
0.0
0.0
101909.68
126904.03
80737.04
0.0
52624.957
0.0
311.0669
3.78
3.78
0
5
Ellagic acid
O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
34457.020333333334
0.0
0.0
36003.008
26452.203
40915.85
0.0
0.0
0.0
0.0
0.0
0.0
349.2528
13.7
13.7
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
3411344.0
876478.4
4408088.833333333
3097429.8
3199034.2
3937568.0
660207.8
1417721.1
551506.3
2292830.2
4178445.8
6752990.5
353.1388
10.49
10.49
0
24
143150.14133333333
7849.884666666666
0.0
126639.164
115653.64
187157.62
0.0
0.0
23549.654
0.0
0.0
0.0
605.2498
9.37
9.37
0
28
350235.0633333333
0.0
0.0
351329.0
307065.16
392311.03
0.0
0.0
0.0
0.0
0.0
0.0
687.4365
6.06
6.06
0
15
100410.95666666668
0.0
0.0
132095.14
75344.57
93793.16
0.0
0.0
0.0
0.0
0.0
0.0
584.4224
15.77
15.77
0
89
114535.87833333334
18928.693333333333
28838.04
116766.805
130149.74
96691.09
0.0
56786.08
0.0
0.0
0.0
86514.12
457.3502
15.88
15.88
0
8
199889.96333333332
25983.944666666663
0.0
209680.11
152253.45
237736.33
0.0
27289.24
50662.594
0.0
0.0
0.0
584.4223
16.45
16.45
0
89
0.0
36405.45
0.0
0.0
0.0
0.0
35085.844
45691.1
28439.406
0.0
0.0
0.0
267.0767
3.77
3.77
0
5
164810.88333333333
0.0
0.0
172029.22
138683.1
183720.33
0.0
0.0
0.0
0.0
0.0
0.0
589.2453
15.79
15.79
0
8
1084207.2333333334
107948.28166666666
0.0
1049998.9
1035530.0
1167092.8
30126.125
122225.56
171493.16
0.0
0.0
0.0
657.269
15.97
15.97
0
8
28931.98066666667
0.0
1562610.35
37482.402
0.0
49313.54
0.0
0.0
0.0
2275870.5
1610570.8
801389.75
330.1706
3.41
3.41
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
270470.4
10114.366
0.0
265905.06
237650.61
307855.53
30343.098
0.0
0.0
0.0
0.0
0.0
254.1615
1.61
1.61
0
87
64870.898
0.0
0.0
66664.484
76417.78
51530.43
0.0
0.0
0.0
0.0
0.0
0.0
840.5465
15.62
15.62
0
18
352214.9266666667
0.0
0.0
342227.88
293117.34
421299.56
0.0
0.0
0.0
0.0
0.0
0.0
813.5126
16.42
16.42
0
26
0.0
30057.869666666666
0.0
0.0
0.0
0.0
21804.05
42831.895
25537.664
0.0
0.0
0.0
388.1609
5.86
5.86
0
39
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid
Cc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O
InChI=1S/C19H26O10/c1-8(2)10-5-11(20)9(3)4-12(10)28-19-18(26)17(25)16(24)13(29-19)7-27-15(23)6-14(21)22/h4-5,8,13,16-20,24-26H,6-7H2,1-3H3,(H,21,22)/t13-,16-,17+,18-,19-/m1/s1
89294.35333333333
0.0
0.0
73649.2
99338.08
94895.78
0.0
0.0
0.0
0.0
0.0
0.0
492.2597
4.94
4.94
0
15
0.0
21188.694666666663
7398.427666666666
0.0
0.0
0.0
38188.586
25377.498
0.0
22195.283
0.0
0.0
202.0503
4.38
4.38
0
5
114961.15466666664
0.0
0.0
118000.38
107373.17
119509.914
0.0
0.0
0.0
0.0
0.0
0.0
490.2803
5.67
5.67
0
15
142125.19666666666
0.0
0.0
138300.83
132314.92
155759.84
0.0
0.0
0.0
0.0
0.0
0.0
584.4214
17.29
17.29
0
3
Massbank:MSJ00113 Lycopene-5,6-diol
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(CCC=C(C)C)O)O)/C)/C)/C)C
1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+
36536.49733333333
10785.381666666666
31964.673333333336
54035.176
0.0
55574.316
0.0
0.0
32356.145
51725.332
0.0
44168.688
464.0596
8.81
8.81
0
20
3529462.733333333
174065.02666666667
498556.7766666667
3064553.2
3652355.0
3871480.0
142352.8
221183.95
158658.33
295926.6
456861.53
742882.2
353.1387
10.09
10.09
0
24
95077.95233333332
0.0
0.0
80003.79
47018.617
158211.45
0.0
0.0
0.0
0.0
0.0
0.0
653.2973
16.29
16.29
0
8
15553.898333333333
484462.45333333337
0.0
46661.695
0.0
0.0
0.0
524649.8
928737.56
0.0
0.0
0.0
716.5224
15.91
15.91
0
18
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
55832.96133333333
61651.73766666666
61658.44666666666
57624.188
60954.348
48920.348
75217.81
55883.473
53853.93
72569.14
53694.32
58711.88
263.9472
0.86
0.86
0
62
156932.275
92205.69433333332
10078.852333333334
123267.945
152335.05
195193.83
69206.63
51465.473
155944.98
30236.557
0.0
0.0
680.3185
9.99
9.99
0
28
33238.73166666667
0.0
0.0
28057.412
32349.459
39309.324
0.0
0.0
0.0
0.0
0.0
0.0
365.2073
8.26
8.26
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
0.0
0.0
556052.4633333334
0.0
0.0
0.0
0.0
0.0
0.0
377717.75
1109654.5
180785.14
360.0845
10.48
10.48
0
8
55113.58033333334
0.0
0.0
48518.453
51403.6
65418.688
0.0
0.0
0.0
0.0
0.0
0.0
515.7342
6.1
6.1
0
55
31224.119
74834.57900000001
0.0
28080.562
29865.342
35726.453
46074.543
76199.414
102229.78
0.0
0.0
0.0
315.0869
11.78
11.78
0
8
"4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040"
COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
"InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3"
445358.34
152734.16
34099.92566666667
364064.94
423682.28
548327.8
98675.05
98198.83
261328.6
36160.707
36951.242
29187.828
680.3184
9.58
9.58
0
2
PIPERLONGUMINE
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3"
231061.8533333333
0.0
0.0
167904.0
397711.97
127569.59
0.0
0.0
0.0
0.0
0.0
0.0
344.186
4.63
4.63
0
40
AC1L9EVY CollisionEnergy:102040
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC
"InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1"
0.0
258150.88666666663
184657.1783333333
0.0
0.0
0.0
85665.81
358683.75
330103.1
114087.875
212814.06
227069.6
236.0921
1.27
1.27
0
5
Indole-3-butyric acid CollisionEnergy:102040
O=C(O)CCCc1c[nH]c2ccccc12
"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)"
0.0
16731.813333333335
35870.355
0.0
0.0
0.0
0.0
50195.44
0.0
0.0
45008.125
62602.94
246.2218
8.07
8.07
0
76
210576.68
0.0
0.0
168913.48
188887.62
273928.94
0.0
0.0
0.0
0.0
0.0
0.0
657.2422
10.06
10.06
0
4
71947.42466666667
13520.49
112899.47000000002
74920.83
57735.734
83185.71
0.0
40561.47
0.0
43100.605
106505.805
189092.0
403.1759
7.89
7.89
0
86
6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
COc1ccc(C2OCC3C(c4cc(OC)c5c(c4)OCO5)OCC23)cc1OC
InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3
62713.27133333334
0.0
0.0
60030.37
59691.934
68417.51
0.0
0.0
0.0
0.0
0.0
0.0
333.1814
7.83
7.83
0
6
"(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040"
COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC
"InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+"
13577.983333333332
0.0
33380.72
0.0
0.0
40733.95
0.0
0.0
0.0
0.0
53059.336
47082.824
261.0371
1.03
1.03
0
72
Cori ester (alpha-anomer) - 40.0 eV
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
64392.81333333333
0.0
0.0
55533.99
58456.38
79188.07
0.0
0.0
0.0
0.0
0.0
0.0
371.0614
2.97
2.97
0
43
ESCULIN
C1=CC(=O)OC2=C1C=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O
"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/t10-,12-,13+,14-,15-/m1/s1"
161330.179
155364.39333333334
414323.3366666666
192929.92
252893.75
38166.867
158928.97
179774.56
127389.65
446993.47
412218.38
383758.16
224.9906
0.88
0.88
0
5
27301.053666666663
37327.856
217780.382
38582.266
0.0
43320.895
29408.768
36477.97
46096.83
114774.086
294560.25
244006.81
207.1383
4.39
4.39
0
61
3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,19-/m1/s1
64371.380000000005
139354.17
0.0
62436.99
61111.05
69566.1
108287.15
156216.02
153559.34
0.0
0.0
0.0
346.2017
4.99
4.99
0
15
2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC1OC(CO)C(O)C(O)C1O
InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3
127742.76
0.0
0.0
113373.59
93314.36
176540.33
0.0
0.0
0.0
0.0
0.0
0.0
606.248
14.34
14.34
0
8
56936.214
0.0
0.0
40844.832
57514.0
72449.81
0.0
0.0
0.0
0.0
0.0
0.0
353.2689
11.08
11.08
0
18
Spectral Match to cis-5,8,11-Eicosatrienoic acid from NIST14
CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
0.0
0.0
142819.60466666668
0.0
0.0
0.0
0.0
0.0
0.0
172527.48
108691.164
147240.17
393.9837
1.26
1.26
0
51
24560.259
23014.102666666666
24446.834666666666
36778.492
36902.285
0.0
38795.734
30246.574
0.0
39821.734
0.0
33518.77
221.9313
0.87
0.87
0
1
463295.87000000005
109782.74366666668
40546.374
366751.06
442819.75
580316.8
30245.691
95654.12
203448.42
25278.809
53775.918
42584.395
635.2606
9.99
9.99
0
28
339330.87999999995
0.0
0.0
247364.2
401808.5
368819.94
0.0
0.0
0.0
0.0
0.0
0.0
870.566
16.86
16.86
0
8
Pheophytin a
nan
nan
0.0
148400.56666666668
67195.989
0.0
0.0
0.0
92274.1
207981.16
144946.44
22179.287
97884.39
81524.29
243.9932
3.77
3.77
0
105
133776.30466666666
17105.244666666666
87391.60166666668
107691.164
141488.02
152149.73
24917.857
0.0
26397.877
94373.195
78738.59
89063.02
207.0656
7.7
7.7
0
48
362747.24
0.0
0.0
393086.75
303486.44
391668.53
0.0
0.0
0.0
0.0
0.0
0.0
600.4173
15.47
15.47
0
3
455138.32666666666
0.0
0.0
423044.5
236804.58
705565.9
0.0
0.0
0.0
0.0
0.0
0.0
667.2765
15.44
15.44
0
7
0.0
191596.49
14987.789
0.0
0.0
0.0
64177.95
377261.97
133349.55
0.0
44963.367
0.0
442.104
3.77
3.77
0
42
STL464062
CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(cc2oc1=O)occ3-c1ccc(C)cc1)C(=O)O
InChI=1S/C26H25NO6S/c1-14-4-6-16(7-5-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-21(25(29)30)8-9-34-3/h4-7,10,12-13,21H,8-9,11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m1/s1
93906.42533333332
0.0
0.0
79558.81
85855.016
116305.45
0.0
0.0
0.0
0.0
0.0
0.0
515.2327
6.09
6.09
0
55
313393.75
49324.405
0.0
241149.03
299092.66
399939.56
0.0
31191.275
116781.94
0.0
0.0
0.0
635.2604
9.59
9.59
0
17
72260.64
7843.082666666666
0.0
66918.25
68688.48
81175.19
0.0
23529.248
0.0
0.0
0.0
0.0
373.1647
4.83
4.83
0
24
2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)cc1OC
InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21?,22?,23?,24?,25-,26+,27?/m0/s1
456945.3
81530.83333333333
0.0
432639.62
397334.72
540861.56
0.0
142228.73
102363.77
0.0
0.0
0.0
599.4103
12.24
12.24
0
3
125315.19433333332
86009.93666666666
86884.14
152803.53
42949.223
180192.83
82617.71
74480.62
100931.48
75774.59
99273.59
85604.24
365.1057
1.04
1.04
0
88
0.0
31074.69133333333
83603.21333333333
0.0
0.0
0.0
59407.824
0.0
33816.25
250809.64
0.0
0.0
280.2641
14.86
14.86
0
58
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
CCCCCCC/C=C/C=C/C(O)=NCC(C)C
InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
195231.03000000003
0.0
0.0
182775.0
156675.92
246242.17
0.0
0.0
0.0
0.0
0.0
0.0
611.4676
16.42
16.42
0
18
Spectral Match to Eicosapentaenoic acid ethyl ester from NIST14
CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC
InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
137660.67866666664
0.0
0.0
142009.94
88811.266
182160.83
0.0
0.0
0.0
0.0
0.0
0.0
625.2662
15.33
15.33
0
8
31775.233333333337
46166.555666666674
69215.67833333333
37823.54
57502.16
0.0
52209.44
46557.387
39732.84
84561.1
65221.465
57864.47
277.9362
1.15
1.15
0
73
56394.494333333336
40078.87666666666
0.0
37187.15
83482.38
48513.953
27762.25
40925.61
51548.77
0.0
0.0
0.0
298.1444
3.51
3.51
0
16
81724.67333333334
0.0
0.0
72191.0
79198.58
93784.44
0.0
0.0
0.0
0.0
0.0
0.0
346.2015
5.48
5.48
0
15
481715.5
20910.466333333334
421973.2166666666
462485.5
355499.75
627161.25
25228.852
0.0
37502.547
282017.47
473477.56
510424.62
579.1504
3.91
3.91
0
69
Spectral Match to Procyanidin B2 from NIST14
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
351893.30666666664
71706.81266666666
465299.11
313862.5
341542.2
400275.22
85107.97
63156.234
66856.234
299617.47
507749.06
588530.8
304.1548
9.56
9.56
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
4744020.100000001
64606.291
40946.81133333334
4665752.5
3692460.8
5873847.0
67329.08
63853.047
62636.746
42736.914
53300.19
26803.33
286.1443
4.11
4.11
0
40
1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
123666.80666666666
20624.248000000003
0.0
115796.15
121370.16
133834.11
0.0
38257.707
23615.037
0.0
0.0
0.0
570.2547
4.83
4.83
0
24
2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O
InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)29)21(30)15-11-36-25(14(15)9-27)13-4-6-17(19(8-13)35-2)37-26-24(33)23(32)22(31)20(10-28)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3
36289382.66666666
6887175.666666667
0.0
36821620.0
33144712.0
38901816.0
5536475.5
7459311.0
7665740.5
0.0
0.0
0.0
314.1757
3.68
3.68
0
40
O-methylarmepavine
[H][C@@]1(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3CCN1C
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
217863.11666666667
135828.7666666667
35977.34566666667
202248.45
215828.0
235512.9
135621.7
133314.48
138550.12
21990.764
40516.066
45425.207
247.1331
6.9
6.9
0
30
ABSCISIC ACID CollisionEnergy:205060
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O
"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-"
0.0
0.0
457098.7333333333
0.0
0.0
0.0
0.0
0.0
0.0
551191.2
354953.0
465152.0
437.9734
1.26
1.26
0
51
0.0
0.0
49603.818
0.0
0.0
0.0
0.0
0.0
0.0
41578.49
51552.754
55680.21
453.0874
9.21
9.21
0
25
68276721.33333333
26083238.0
79657546.66666667
60935150.0
68564744.0
75330270.0
26905496.0
23870888.0
27473330.0
77360690.0
82281780.0
79330170.0
221.081
8.83
8.83
0
34
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
254787.80666666667
0.0
0.0
227627.2
163308.69
373427.53
0.0
0.0
0.0
0.0
0.0
0.0
615.2582
16.08
16.08
0
21
509718.96
0.0
9247.338
396194.06
78115.92
1054846.9
0.0
0.0
0.0
27742.014
0.0
0.0
467.1817
9.08
9.08
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
55163.095
0.0
0.0
53049.363
34855.758
77584.164
0.0
0.0
0.0
0.0
0.0
0.0
625.2663
14.66
14.66
0
8
0.0
56511.095
652382.6266666666
0.0
0.0
0.0
46220.902
100055.125
23257.258
388094.44
721592.0
847461.44
293.1177
9.2
9.2
0
24
253420.97666666663
0.0
0.0
327674.3
207862.03
224726.6
0.0
0.0
0.0
0.0
0.0
0.0
600.4172
15.12
15.12
0
3
42530.30566666666
47885.30433333333
49566.95
45913.39
46763.703
34913.824
58779.19
44557.34
40319.383
60850.023
42382.71
45468.117
235.9524
0.86
0.86
0
62
12665.993333333334
0.0
48432.21
0.0
0.0
37997.98
0.0
0.0
0.0
0.0
75233.16
70063.47
487.1663
1.0
1.0
0
39
beta-Lactose - 40.0 eV
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
27059.859666666667
0.0
0.0
22356.627
27206.602
31616.35
0.0
0.0
0.0
0.0
0.0
0.0
247.0604
3.47
3.47
0
19
naringenin CollisionEnergy:205060
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
"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"
2380056.1666666665
12495.94
0.0
0.0
2831387.0
4308781.5
37487.82
0.0
0.0
0.0
0.0
0.0
595.2822
15.86
15.86
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
629248.6066666666
0.0
0.0
369002.88
1135606.0
383136.94
0.0
0.0
0.0
0.0
0.0
0.0
871.5729
16.51
16.51
0
8
Chlorophyll a
nan
nan
196442.42
39246.684
0.0
191611.84
169328.86
228386.56
48594.31
35145.918
33999.824
0.0
0.0
0.0
837.3937
6.85
6.85
0
57
8388299.833333333
864730.82
303592.5366666667
9055552.0
6269028.5
9840319.0
874087.7
916791.2
803313.56
451216.53
281826.25
177734.83
328.1913
4.47
4.47
0
40
AC1L9EVY CollisionEnergy:102040
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC
"InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1"
3617870.466666667
309766.9666666667
0.0
3077655.2
3695431.2
4080525.0
216422.0
355194.78
357684.12
0.0
0.0
0.0
285.0762
9.64
9.64
0
8
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(O)=CC3
InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
477930.1
1180864.4
664281.84
423244.62
578846.56
431699.12
1139284.6
1056142.8
1347165.8
710901.56
704052.4
577891.56
222.0612
1.21
1.21
0
31
2479-49-4
O=C(c1cc(C(=O)O)c(C(=O)O)cc1)c1cc(C(=O)O)c(C(=O)O)cc1
InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
99713.617
0.0
0.0
129046.766
110073.12
60020.965
0.0
0.0
0.0
0.0
0.0
0.0
599.4102
12.56
12.56
0
3
0.0
151024.56999999998
139920.63533333334
0.0
0.0
0.0
125266.88
144231.0
183575.83
172984.6
120928.516
125848.79
282.0978
1.26
1.26
0
5
N-Methylglutamate - 40.0 eV
CN[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
75029.10066666667
0.0
0.0
93770.234
60855.258
70461.81
0.0
0.0
0.0
0.0
0.0
0.0
392.2715
14.07
14.07
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
177776.37
39532.632333333335
39675.526666666665
146702.7
173822.3
212804.11
25771.738
25904.559
66921.6
39517.676
39775.08
39733.824
320.1499
8.26
8.26
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
564056.73
64627.37733333333
0.0
488314.97
520153.72
683701.5
24071.086
88407.28
81403.766
0.0
0.0
0.0
583.4152
16.6
16.6
0
3
CHEBI:181245
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
32594.621000000003
31456.806666666667
75203.628
52403.758
0.0
45380.105
36349.96
28970.2
29050.26
80913.72
83393.25
61303.914
282.1494
5.83
5.83
0
9
301160.41333333333
0.0
9113.376333333334
262335.56
97244.38
543901.3
0.0
0.0
0.0
27340.129
0.0
0.0
455.2183
6.51
6.51
0
2
41210.222
0.0
0.0
43967.926
36234.59
43428.15
0.0
0.0
0.0
0.0
0.0
0.0
393.279
14.7
14.7
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
74421.40666666666
11788.854
233867.2033333333
67992.72
71185.9
84085.6
0.0
35366.562
0.0
148054.61
208241.8
345305.2
369.17
9.72
9.72
0
24
"4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060"
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC
"InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1"
135917.55333333334
0.0
0.0
108996.84
113078.62
185677.2
0.0
0.0
0.0
0.0
0.0
0.0
738.4788
15.32
15.32
0
18
2178106.3666666667
0.0
0.0
2165543.5
1318649.4
3050126.2
0.0
0.0
0.0
0.0
0.0
0.0
651.2819
15.58
15.58
0
8
0.0
65113.52033333333
411954.25333333336
0.0
0.0
0.0
39372.24
127930.38
28037.941
139339.72
382364.94
714158.1
388.1761
10.11
10.11
0
24
Spectral Match to Arctigenin from NIST14
nan
nan
37328.99033333333
0.0
0.0
26130.523
34767.848
51088.6
0.0
0.0
0.0
0.0
0.0
0.0
303.1959
14.09
14.09
0
27
260125.16
0.0
0.0
294067.53
251105.12
235202.83
0.0
0.0
0.0
0.0
0.0
0.0
824.5523
16.32
16.32
0
18
INT-767
CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChI=1S/C25H44O6S/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30)/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
64673.996333333336
7886.405666666667
89017.51333333335
57875.445
62474.56
73671.984
0.0
23659.217
0.0
41998.19
82468.85
142585.5
201.0913
10.49
10.49
0
52
0.0
0.0
248360.9833333333
0.0
0.0
0.0
0.0
0.0
0.0
79068.01
282252.56
383762.38
341.1386
16.85
16.85
0
24
Knemolic acid B
OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1
InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23)
180269.5166666667
0.0
0.0
170508.58
163310.83
206989.14
0.0
0.0
0.0
0.0
0.0
0.0
599.41
16.66
16.66
0
3
718108.2000000001
132408.851
0.0
558532.0
750918.3
844874.3
62357.633
165771.31
169097.61
0.0
0.0
0.0
584.4218
16.6
16.6
0
3
CHEBI:181879
CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1
InChI=1S/C30H46O8/c1-24(14-31)11-18-28-8-6-17-26(3,29(28,13-28)9-10-30(18,23(37)38)19(33)12-24)7-5-16-25(2,15-32)21(35)20(34)22(36)27(16,17)4/h6,8,16-22,31-36H,5,7,9-15H2,1-4H3,(H,37,38)/t16?,17?,18?,19?,20-,21-,22-,24?,25?,26+,27-,28?,29?,30-/m0/s1
87833.97666666667
30414.051000000003
208275.412
60191.555
110006.055
93304.32
25300.133
65942.02
0.0
121566.336
202294.1
300965.8
387.1808
6.48
6.48
0
24
"4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060"
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC
"InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1"
2455577.3000000003
85818.63
240804.85666666663
2493831.5
1740507.2
3132393.2
89603.58
78769.08
89083.23
171749.48
384273.47
166391.62
286.1442
5.11
5.11
0
40
Coclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])NCC2)=C1
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
682754.0066666667
0.0
0.0
330082.56
431142.66
1287036.8
0.0
0.0
0.0
0.0
0.0
0.0
635.3225
17.26
17.26
0
8
228496.2666666667
138193.44333333333
133624.22166666668
284874.1
79632.76
320981.94
114657.84
133540.6
166381.89
106169.375
157458.1
137245.19
360.1504
1.04
1.04
0
39
Melezitose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
479514.6166666667
0.0
0.0
628270.4
353511.25
456762.2
0.0
0.0
0.0
0.0
0.0
0.0
584.4225
15.19
15.19
0
3
Massbank:MSJ00118 Zeaxanthin
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C
1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
45890.98533333334
0.0
0.0
44171.773
39044.273
54456.91
0.0
0.0
0.0
0.0
0.0
0.0
333.2155
6.01
6.01
0
22
0.0
46781.10133333333
249635.26
0.0
0.0
0.0
69806.484
0.0
70536.82
252595.38
220870.06
275440.34
242.9828
1.27
1.27
0
51
67564.05133333334
0.0
0.0
59515.004
64890.41
78286.74
0.0
0.0
0.0
0.0
0.0
0.0
630.4266
16.61
16.61
0
3
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
16813.183
0.0
50604.70133333333
22982.535
0.0
27457.014
0.0
0.0
0.0
24024.336
58959.438
68830.33
325.1441
7.42
7.42
0
24
0.0
12456.28
90119.04333333332
0.0
0.0
0.0
0.0
37368.84
0.0
73645.07
80814.54
115897.52
219.102
7.31
7.31
0
34
(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1
53116.47400000001
22399.52133333333
72234.74066666666
57461.137
32827.395
69060.89
35342.906
31855.658
0.0
118924.73
55233.715
42545.777
316.1396
1.22
1.22
0
6
4499755.166666667
1383699.2333333334
0.0
4271774.5
4445410.0
4782081.0
1066081.9
1459145.2
1625870.6
0.0
0.0
0.0
360.2173
5.53
5.53
0
15
523788.86
6279.946
0.0
444309.28
434502.4
692554.9
0.0
18839.838
0.0
0.0
0.0
0.0
599.4101
16.09
16.09
0
3
350420.3133333333
0.0
0.0
408876.28
242045.56
400339.1
0.0
0.0
0.0
0.0
0.0
0.0
591.2607
15.77
15.77
0
8
0.0
0.0
78447.17866666666
0.0
0.0
0.0
0.0
0.0
0.0
59138.496
85307.73
90895.31
358.1413
9.2
9.2
0
24
100660.37333333334
44321.64000000001
0.0
0.0
157227.06
144754.06
0.0
0.0
132964.92
0.0
0.0
0.0
429.3732
14.96
14.96
0
64
Spectral Match to (+)-.alpha.-Tocopherol from NIST14
nan
nan
0.0
89242.69233333333
51008.42166666666
0.0
0.0
0.0
117821.01
90338.84
59568.227
88105.79
33172.082
31747.393
236.0922
1.66
1.66
0
5
50954.23533333334
0.0
0.0
51920.582
34400.934
66541.19
0.0
0.0
0.0
0.0
0.0
0.0
631.2529
15.31
15.31
0
67
38775.047666666665
0.0
0.0
32698.014
31419.629
52207.5
0.0
0.0
0.0
0.0
0.0
0.0
627.232
9.54
9.54
0
4
87030.27333333333
38611.26933333334
58698.085
128170.71
0.0
132920.11
29826.125
35465.406
50542.277
30613.035
74457.13
71024.09
343.1239
1.03
1.03
0
39
Stachyose
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
502442.3866666667
0.0
0.0
470944.9
337552.66
698829.6
0.0
0.0
0.0
0.0
0.0
0.0
625.2662
15.41
15.41
0
7
91817.592
0.0
0.0
97909.74
74272.336
103270.7
0.0
0.0
0.0
0.0
0.0
0.0
506.2754
4.96
4.96
0
15
1635812.0
408198.7333333333
0.0
0.0
2446829.0
2460607.0
0.0
1224596.2
0.0
0.0
0.0
0.0
301.1628
3.11
3.11
0
40
27343.375
977510.0666666668
4885133.166666667
0.0
0.0
82030.125
775741.0
1604855.2
551934.0
2575348.0
4604904.0
7475147.5
321.1127
9.93
9.93
0
24
hydrastinine
CN1CCc2cc3c(cc2C1O)OCO3
"InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3"
68171.15166666667
33487.45333333333
0.0
59794.84
68718.875
75999.74
0.0
31614.01
68848.35
0.0
0.0
0.0
388.1606
5.99
5.99
0
75
332646.3133333333
14714.942
0.0
282622.0
289530.56
425786.38
0.0
21437.236
22707.59
0.0
0.0
0.0
634.2794
15.97
15.97
0
8
97053.54
1045227.8333333334
0.0
291160.62
0.0
0.0
0.0
1343544.6
1792138.9
0.0
0.0
0.0
758.5695
15.91
15.91
0
23
Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1
733342.4
108807.25133333332
23901.15566666667
612031.7
722697.9
865297.6
28466.314
58854.39
239101.05
0.0
39053.395
32650.072
657.2423
9.34
9.34
0
4
514422.26
504699.00666666665
1154345.2333333334
609154.8
780395.5
153716.48
516568.72
568117.2
429411.1
1250916.2
1144767.5
1067352.0
241.9999
0.88
0.88
0
5
0.0
0.0
182467.09666666668
0.0
0.0
0.0
0.0
0.0
0.0
43247.24
230308.3
273845.75
323.1283
16.98
16.98
0
24
4,4'-Dimethoxychalcone
COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+
110761.01
138323.94
116682.23133333334
0.0
211078.31
121204.72
85389.84
132220.64
197361.34
61652.14
130167.414
158227.14
801.5494
17.26
17.26
0
26
Candidate GABA-C18:2 (delta mass:262.2306)
nan
nan
354604.9066666667
0.0
0.0
417497.7
250903.05
395413.97
0.0
0.0
0.0
0.0
0.0
0.0
584.4224
16.38
16.38
0
3
52209.99833333333
8402.52
44842.85833333334
82345.805
0.0
74284.19
25207.56
0.0
0.0
51412.152
42690.7
40425.723
265.1226
6.52
6.52
0
8
65005.418333333335
0.0
0.0
62379.79
27455.225
105181.24
0.0
0.0
0.0
0.0
0.0
0.0
316.1912
5.88
5.88
0
15
38732.780666666666
0.0
0.0
37568.77
38200.67
40428.902
0.0
0.0
0.0
0.0
0.0
0.0
613.4233
17.29
17.29
0
3
Massbank:MSJ00114 Nostoxanthin
CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)\\C)\\C)/C)/C
1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1
0.0
0.0
65426.01066666667
0.0
0.0
0.0
0.0
0.0
0.0
21734.992
78991.97
95551.07
341.1385
16.69
16.69
0
24
Knemolic acid B
OC1=C(C(O)=O)C(CCCCCCC2=CC(OCO3)=C3C=C2)=CC=C1
InChI=1S/C20H22O5/c21-16-9-5-8-15(19(16)20(22)23)7-4-2-1-3-6-14-10-11-17-18(12-14)25-13-24-17/h5,8-12,21H,1-4,6-7,13H2,(H,22,23)
10853.735
55743.41666666666
27042.47333333333
32561.205
0.0
0.0
0.0
0.0
167230.25
0.0
0.0
81127.42
708.5119
17.08
17.08
0
32
L-phenylalanine_dodecanoic acid
CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1
24946.375
314529.51666666666
587425.66
0.0
74839.125
0.0
458167.7
205080.6
280340.25
1394941.1
167411.94
199923.94
252.2324
13.44
13.44
0
58
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
CCCCCCC/C=C/C=C/C(O)=NCC(C)C
InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
3101667.966666667
28471.243999999995
0.0
2842195.2
2510336.5
3952472.2
0.0
41218.92
44194.812
0.0
0.0
0.0
607.2556
14.35
14.35
0
8
114233.675
0.0
0.0
148893.69
106076.96
87730.375
0.0
0.0
0.0
0.0
0.0
0.0
599.4103
16.34
16.34
0
3
43176.01066666667
0.0
0.0
37330.992
35848.63
56348.41
0.0
0.0
0.0
0.0
0.0
0.0
609.2711
14.22
14.22
0
8
257885.20333333337
126421.83
237472.92666666667
258865.23
247191.1
267599.28
137345.48
104726.18
137193.83
233269.3
231780.88
247368.6
463.0564
8.81
8.81
0
20
28775.244666666666
457882.53333333327
91567.652
0.0
86325.734
0.0
572497.6
281426.94
519723.06
123431.97
79991.766
71279.22
302.1756
10.68
10.68
0
70
(4E)-N-Isobutyl-5-(1,3-benzodioxol-5-yl)-4-pentenamide
CC(C)CNC(=O)CC/C=C/c1cc2c(cc1)OCO2
InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,17,18)/b5-3+
599250.5066666667
573388.5766666667
1452661.2333333334
720386.06
916921.44
160444.02
597237.56
640796.2
482131.97
1572880.8
1431455.0
1353647.9
223.9894
0.88
0.88
0
5
0.0
0.0
61854.956000000006
0.0
0.0
0.0
0.0
0.0
0.0
33004.312
69869.29
82691.266
219.1019
9.2
9.2
0
34
"MLS002473104-01!(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one"
C[C@@H]1Cc2cc(C)c(CCO)c(C)c2C1=O
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
84085.36499999999
0.0
11304.548333333332
61946.43
63546.875
126762.79
0.0
0.0
0.0
33913.645
0.0
0.0
520.3405
12.32
12.32
0
23
Spectral Match to Lyso-PC(16:0) from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
155137.17666666667
33242.194
0.0
122510.7
147507.47
195393.36
0.0
32101.957
67624.625
0.0
0.0
0.0
538.2076
9.99
9.99
0
28
432582.4666666666
113099.23333333334
0.0
496432.72
543004.9
258309.78
0.0
339297.7
0.0
0.0
0.0
0.0
234.0974
15.85
15.85
0
85
56529.19566666667
0.0
0.0
54031.227
52367.973
63188.387
0.0
0.0
0.0
0.0
0.0
0.0
691.2741
14.8
14.8
0
8
76407.90233333333
89612.90333333332
104633.33333333331
81860.984
95044.2
52318.523
90685.02
90176.68
87977.01
111550.44
103917.6
98431.96
255.9392
0.88
0.88
0
62
0.0
0.0
115744.138
0.0
0.0
0.0
0.0
0.0
0.0
67476.234
129283.38
150472.8
340.1161
9.2
9.2
0
24
29747.036666666663
7310.513333333333
22729.26166666667
36627.723
25257.037
27356.35
21931.54
0.0
0.0
0.0
22021.215
46166.57
432.2809
4.47
4.47
0
36
2456192.2
465477.7533333333
2528604.6
2081493.1
2561123.5
2725960.0
480719.6
417368.1
498345.56
2095246.5
2738438.5
2752128.8
320.1497
9.07
9.07
0
2
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
628068.8166666668
366744.4266666667
215945.10333333336
599254.6
634918.25
650033.6
350950.28
290717.3
458565.7
257655.56
205445.67
184734.08
363.1917
8.01
8.01
0
2
Piperlongumine CollisionEnergy:102040
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC
"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+"
75905.18333333333
0.0
0.0
59393.156
57891.66
110430.734
0.0
0.0
0.0
0.0
0.0
0.0
721.4524
15.29
15.29
0
18
104121.89666666668
145677.5116666667
575282.4966666667
98698.52
85917.16
127750.01
102245.38
223710.6
111076.555
345482.4
513839.84
866525.25
217.0863
8.95
8.95
0
34
dl-3-Indolelactic acid - 40.0 eV
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
21694.698666666667
41827.18033333333
82761.94466666666
0.0
30255.541
34828.555
28864.174
54366.09
42251.277
64359.168
76768.65
107158.016
219.102
7.93
7.93
0
34
(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1
0.0
478119.5866666666
108745.86666666664
0.0
0.0
0.0
0.0
614602.56
819756.2
0.0
0.0
326237.6
759.573
15.9
15.9
0
23
Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
134429.11666666667
30593.349666666665
0.0
124951.46
127586.06
150749.83
24015.969
42922.793
24841.287
0.0
0.0
0.0
355.1541
4.83
4.83
0
24
48254.64833333334
39152.98333333333
39438.501
57884.57
0.0
86879.375
53185.25
64273.7
0.0
0.0
48031.043
70284.46
556.4427
14.55
14.55
0
36
Spectral Match to Nonaethylene glycol from NIST14
nan
nan
43493.424
0.0
0.0
42794.707
34905.805
52779.76
0.0
0.0
0.0
0.0
0.0
0.0
716.2221
4.04
4.04
0
60
5442819.833333333
1710791.5
5866145.666666667
5479867.0
5555102.5
5293490.0
1700030.4
1654050.1
1778294.0
5181899.5
5975437.5
6441100.0
657.2421
8.83
8.83
0
4
187581.19333333336
0.0
0.0
192331.92
191103.02
179308.64
0.0
0.0
0.0
0.0
0.0
0.0
514.1385
2.58
2.58
0
35
151654.25666666668
6478.362
161469.30166666667
130019.88
170332.36
154610.53
0.0
0.0
19435.086
112853.305
182401.48
189153.12
661.2738
9.07
9.07
0
45
0.0
68983.58666666667
0.0
0.0
0.0
0.0
40941.867
144909.7
21099.193
0.0
0.0
0.0
285.1239
3.96
3.96
0
90
0.0
24101.51833333333
210479.41666666663
0.0
0.0
0.0
0.0
72304.555
0.0
110805.66
195695.25
324937.34
337.144
9.24
9.24
0
24
77820.79833333334
0.0
0.0
82449.266
65002.043
86011.086
0.0
0.0
0.0
0.0
0.0
0.0
618.4279
14.17
14.17
0
3
40269.352000000006
0.0
41696.90666666667
37053.004
30674.172
53080.88
0.0
0.0
0.0
32881.227
43024.38
49185.113
579.1508
4.99
4.99
0
69
Procyanidin B3 40eV
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
XFZJEEAOWLFHDH-AVFWISQGSA-N
364132.4866666666
10731.431
0.0
333106.0
292901.66
466389.8
0.0
0.0
32194.293
0.0
0.0
0.0
599.4102
16.44
16.44
0
3
77511.748
0.0
0.0
66166.32
32826.824
133542.1
0.0
0.0
0.0
0.0
0.0
0.0
346.2015
6.25
6.25
0
15
26890.948666666667
0.0
0.0
21179.447
28681.309
30812.09
0.0
0.0
0.0
0.0
0.0
0.0
426.0667
8.02
8.02
0
2
"(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040"
COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC
"InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+"
19205.103
0.0
10013.445333333331
0.0
30967.014
26648.295
0.0
0.0
0.0
0.0
30040.336
0.0
454.2935
12.94
12.94
0
18
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
457830.2833333334
273707.4
0.0
823318.25
0.0
550172.6
0.0
0.0
821122.2
0.0
0.0
0.0
783.5729
15.21
15.21
0
23
Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
54418.95166666667
10191.876666666669
0.0
37691.918
60738.375
64826.562
0.0
0.0
30575.63
0.0
0.0
0.0
499.317
14.09
14.09
0
11
0.0
291467.62666666665
75779.31666666667
0.0
0.0
0.0
220926.8
423676.6
229799.48
0.0
131141.05
96196.9
295.0719
3.78
3.78
0
5
Thelephoric acid
O=C1c2c(c3c(cc(O)c(O)c3)o2)C(=O)c2c1c1c(o2)cc(c(c1)O)O
"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H"
0.0
0.0
171843.99333333335
0.0
0.0
0.0
0.0
0.0
0.0
173856.23
285872.84
55802.91
354.0975
9.88
9.88
0
8
5-hydroxy-1,2,3-trimethoxyxanthone
O=C1C2=C(OC)C(OC)=C(OC)C=C2OC3=C(O)C=CC=C31
InChI=1S/C16H14O6/c1-19-11-7-10-12(16(21-3)15(11)20-2)13(18)8-5-4-6-9(17)14(8)22-10/h4-7,17H,1-3H3
151735.90666666665
8407.166666666666
33160.056666666664
0.0
455207.72
0.0
0.0
25221.5
0.0
99480.17
0.0
0.0
279.0938
15.5
15.5
0
82
8546.655666666667
7419.114666666667
40675.852666666666
0.0
25639.967
0.0
22257.344
0.0
0.0
37701.16
38504.258
45822.14
207.0656
8.19
8.19
0
48
41333.98333333334
0.0
0.0
27173.305
42970.637
53858.008
0.0
0.0
0.0
0.0
0.0
0.0
207.0655
8.54
8.54
0
48
41845.420666666665
0.0
12079.12
40607.02
37629.902
47299.34
0.0
0.0
0.0
36237.36
0.0
0.0
205.1954
13.1
13.1
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
203435.53333333333
76420.05333333333
235517.4933333333
188675.9
204220.31
217410.39
78047.52
69603.79
81608.85
218287.52
256367.08
231897.88
321.1421
8.83
8.83
0
81
116064.86666666664
598348.1466666667
3120009.8000000003
126771.86
91802.12
129620.62
415692.94
1077360.1
301991.4
1365213.4
3268084.0
4726732.0
205.1954
13.62
13.62
0
10
Bisabolol CollisionEnergy:205060
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
"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"
48301.039
0.0
59712.170000000006
47602.883
47800.094
49500.14
0.0
0.0
0.0
56266.508
62118.44
60751.562
654.7352
8.82
8.82
0
79
0.0
0.0
58572.31633333334
0.0
0.0
0.0
0.0
0.0
0.0
43534.945
108052.41
24129.594
376.0797
9.88
9.88
0
8
60771.03666666666
0.0
0.0
57452.324
46348.176
78512.61
0.0
0.0
0.0
0.0
0.0
0.0
286.1442
3.88
3.88
0
40
N-methylcoclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])N(C)CC2)=C1
InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1
1058746.6
77320.31533333333
0.0
1025206.1
1072029.1
1079004.6
47861.402
95419.414
88680.13
0.0
0.0
0.0
615.2582
15.85
15.85
0
21
65313.179
0.0
13468.146666666667
42876.605
54321.492
98741.44
0.0
0.0
0.0
40404.44
0.0
0.0
478.2935
12.27
12.27
0
18
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
28884.033333333336
0.0
0.0
26884.63
22816.32
36951.15
0.0
0.0
0.0
0.0
0.0
0.0
757.2191
4.97
4.97
0
37
TYPHANEOSIDE
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)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
"InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3"
690699.1933333332
111341.51666666668
74414.83166666667
625720.44
680535.2
765841.94
99086.44
85467.72
149470.39
79141.875
72987.23
71115.39
288.1236
7.83
7.83
0
6
"3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040"
COc1ccc(C=CC(=O)O)cc1OC
"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+"
218386.24666666667
56789.16266666667
0.0
218819.95
181967.9
254370.89
38938.992
60879.016
70549.48
0.0
0.0
0.0
600.4179
15.01
15.01
0
3
1937777.0
537786.3333333334
8196.256
2015644.1
1604829.1
2192857.8
401884.06
582950.44
628524.5
0.0
0.0
24588.768
620.3005
17.04
17.04
0
8
65004.8
0.0
0.0
41671.5
38050.62
115292.28
0.0
0.0
0.0
0.0
0.0
0.0
532.3486
12.39
12.39
0
18
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
1819525.566666667
0.0
0.0
1890772.6
1259748.9
2308055.2
0.0
0.0
0.0
0.0
0.0
0.0
300.1599
4.05
4.05
0
40
N,O-dimethylcoclaurine
OC1=C(OC)C=C2C([C@@](CC3=CC=C(OC)C=C3)([H])N(C)CC2)=C1
InChI=1S/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1
89390.57666666666
87261.23666666666
0.0
0.0
183512.62
84659.11
0.0
103877.65
157906.06
0.0
0.0
0.0
497.4244
15.87
15.87
0
36
Spectral Match to Nonaethylene glycol from NIST14
nan
nan
57646.405
0.0
61668.12899999999
53781.11
60155.395
59002.71
0.0
0.0
0.0
52903.645
68154.09
63946.652
503.1587
8.82
8.82
0
56
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
30928.961666666662
0.0
0.0
32874.055
30013.137
29899.693
0.0
0.0
0.0
0.0
0.0
0.0
681.3289
16.04
16.04
0
8
82922.83666666667
0.0
0.0
72271.12
86894.32
89603.07
0.0
0.0
0.0
0.0
0.0
0.0
355.227
12.52
12.52
0
14
NCGC00380882-01!5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde [IIN-based on: CCMSLIB00000845779]
C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\\\\C(C)=C\\\\CC2=C(O)C(C=O)=C(C)C(Cl)=C2O
InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1
348815.38
0.0
0.0
371638.34
293674.3
381133.5
0.0
0.0
0.0
0.0
0.0
0.0
409.2741
13.57
13.57
0
3
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CC(=O)OC[C@@]12[C@@H](CC(C)(C)[C@@H](OC(C)=O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27?,28?,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1
521549.6500000001
0.0
0.0
292083.06
244008.83
1028557.06
0.0
0.0
0.0
0.0
0.0
0.0
607.2921
16.14
16.14
0
8
Pheophorbide A
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=N5)C=C6C(=C(C(=CC(=C1C)N2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)
0.0
75996.91966666667
0.0
0.0
0.0
0.0
81762.266
64721.973
81506.52
0.0
0.0
0.0
219.102
5.46
5.46
0
34
(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1
144655.07666666666
0.0
0.0
154081.22
126272.65
153611.36
0.0
0.0
0.0
0.0
0.0
0.0
806.5417
16.52
16.52
0
18
1512171.1
155824.25
0.0
1384808.9
1411936.9
1739767.5
73821.29
213365.19
180286.27
0.0
0.0
0.0
567.4202
16.6
16.6
0
3
CHEBI:181245
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C
InChI=1S/C36H60O12/c1-17(13-19(38)28(44)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-27(43)26(42)25(41)20(15-37)47-29)23(39)14-24(40)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3
547246.0066666667
67793.838
42934.06666666667
487637.88
533342.2
620757.94
42981.434
60624.69
99775.39
35647.61
47180.035
45974.555
310.1056
7.83
7.83
0
45
85888.88799999999
105045.01666666666
65515.58533333333
86044.98
84594.45
87027.234
95689.75
104839.64
114605.66
102251.016
56386.22
37909.52
330.1704
3.72
3.72
0
40
Desvenlafaxine
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
56546.85466666666
0.0
0.0
58630.06
45734.234
65276.27
0.0
0.0
0.0
0.0
0.0
0.0
391.2638
11.81
11.81
0
94
0.0
0.0
118039.2
0.0
0.0
0.0
0.0
0.0
0.0
53923.48
127103.72
173090.4
381.1314
9.21
9.21
0
-1
0.0
83702.83633333334
92246.71333333332
0.0
0.0
0.0
141849.56
42491.254
66767.695
115922.61
78383.99
82433.54
210.0401
3.77
3.77
0
-1
patulin CollisionEnergy:205060
O=C1C=C2C(=CCOC2O)O1
"InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2"
803469.2533333333
56054.645
0.0
795644.0
689214.56
925549.2
97515.06
70648.875
0.0
0.0
0.0
0.0
801.346
6.69
6.69
0
-1
26751.658
0.0
0.0
26397.896
26285.863
27571.215
0.0
0.0
0.0
0.0
0.0
0.0
760.3339
8.81
8.81
0
-1
80968.67833333333
0.0
103840.59666666668
70256.33
82628.58
90021.125
0.0
0.0
0.0
65212.66
116505.44
129803.69
312.1212
8.74
8.74
0
-1
416612.9066666667
93303.02999999998
252640.36666666667
416561.88
405363.0
427913.84
70559.68
130035.32
79314.09
194580.16
266058.5
297282.44
252.1232
10.07
10.07
0
-1
8574.73
13741.855333333331
202743.98933333333
0.0
0.0
25724.19
0.0
41225.566
0.0
59400.168
163480.27
385351.53
393.1314
10.11
10.11
0
-1
0.0
34519.30333333334
214639.48666666663
0.0
0.0
0.0
26459.45
77098.46
0.0
78874.03
194803.55
370240.88
377.1002
10.71
10.71
0
-1
0.0
0.0
105438.055
0.0
0.0
0.0
0.0
0.0
0.0
88144.74
140498.73
87670.695
330.1707
4.59
4.59
0
-1
Reticuline
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
28471.889333333336
0.0
0.0
23749.58
29892.24
31773.848
0.0
0.0
0.0
0.0
0.0
0.0
208.0439
8.02
8.02
0
-1
127231.07
15864.371
0.0
108952.28
127228.37
145512.56
0.0
0.0
47593.113
0.0
0.0
0.0
673.2161
9.34
9.34
0
-1
14493.870666666668
0.0
20173.411666666667
18939.342
24542.27
0.0
0.0
0.0
0.0
31932.479
0.0
28587.756
413.8713
0.88
0.88
0
-1
0.0
80856.65000000001
20224.707
0.0
0.0
0.0
58558.188
120416.125
63595.637
0.0
35580.266
25093.855
258.9802
3.78
3.78
0
-1
37748.98433333333
0.0
47180.62333333333
34718.465
34828.676
43699.812
0.0
0.0
0.0
0.0
49987.56
91554.31
233.081
10.49
10.49
0
-1
0.0
155127.80666666667
95155.80666666669
0.0
0.0
0.0
137098.1
114818.84
213466.48
0.0
151698.5
133768.92
321.0852
1.67
1.67
0
-1
76018.27399999999
0.0
50935.923
58285.277
75402.74
94366.805
0.0
0.0
0.0
28514.664
57597.215
66695.89
326.1006
7.69
7.69
0
-1
0.0
65130.871666666666
86880.488
0.0
0.0
0.0
39940.63
101442.13
54009.855
47609.13
110665.164
102367.17
447.2876
17.09
17.09
0
-1
99316.385
15634.44
0.0
74563.51
103054.95
120330.695
0.0
23351.709
23551.611
0.0
0.0
0.0
393.2042
13.36
13.36
0
-1
319533.01
61773.25666666666
0.0
487727.62
192412.47
278458.94
185319.77
0.0
0.0
0.0
0.0
0.0
368.8595
5.29
5.29
0
-1
70042.58833333333
0.0
0.0
52960.375
83127.33
74040.06
0.0
0.0
0.0
0.0
0.0
0.0
817.3925
7.83
7.83
0
-1
0.0
0.0
161034.80333333332
0.0
0.0
0.0
0.0
0.0
0.0
179613.47
131802.19
171688.75
438.9798
1.26
1.26
0
-1
104621.745
0.0
0.0
115996.85
100918.44
96949.945
0.0
0.0
0.0
0.0
0.0
0.0
449.1713
5.72
5.72
0
-1
339422.7833333333
0.0
0.0
374600.44
239620.69
404047.22
0.0
0.0
0.0
0.0
0.0
0.0
304.1508
0.99
0.99
0
-1
70172.94166666667
0.0
0.0
90684.69
55381.535
64452.6
0.0
0.0
0.0
0.0
0.0
0.0
376.2123
4.92
4.92
0
-1
0.0
0.0
183382.96
0.0
0.0
0.0
0.0
0.0
0.0
281695.78
235152.78
33300.32
398.1758
11.36
11.36
0
-1
Massbank:PR310506 Chalcone
O=C(C=CC1=CC=CC=C1)C1=CC=CC=C1
1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
0.0
82788.47566666667
19817.591333333334
0.0
0.0
0.0
49135.977
131485.06
67744.39
0.0
34518.254
24934.52
307.0018
3.78
3.78
0
-1
0.0
0.0
47201.326
0.0
0.0
0.0
0.0
0.0
0.0
51803.402
45201.746
44598.83
685.2768
7.21
7.21
0
-1
C38H40N2O10
COc1cc([C@@H]2c3c(OC)c(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O
InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)/t31-,33-/m1/s1
86089.25033333333
0.0
0.0
87283.945
70522.72
100461.086
0.0
0.0
0.0
0.0
0.0
0.0
663.2793
16.11
16.11
0
-1
0.0
0.0
62063.68666666667
0.0
0.0
0.0
0.0
0.0
0.0
48014.5
66557.79
71618.77
267.0979
1.27
1.27
0
-1
PYRIDOXAL 5'-PHOSPHATE - 30.0 eV
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
0.0
0.0
53805.29433333333
0.0
0.0
0.0
0.0
0.0
0.0
61084.5
45692.637
54638.746
210.0612
1.26
1.26
0
-1
0.0
188961.20333333337
0.0
0.0
0.0
0.0
155089.6
154657.56
257136.45
0.0
0.0
0.0
427.1802
5.77
5.77
0
-1
43782.21333333334
0.0
0.0
28502.084
57350.906
45493.65
0.0
0.0
0.0
0.0
0.0
0.0
613.1765
3.65
3.65
0
-1
67072.99733333333
0.0
0.0
56720.402
65714.73
78783.86
0.0
0.0
0.0
0.0
0.0
0.0
673.2426
15.98
15.98
0
-1
94641.96666666667
115215.82833333332
93079.42133333332
95644.74
91251.41
97029.75
150828.16
90113.38
104705.945
113329.22
84967.06
80941.984
235.1332
10.87
10.87
0
-1
486297.3233333333
0.0
0.0
469440.47
414589.06
574862.44
0.0
0.0
0.0
0.0
0.0
0.0
764.4088
5.13
5.13
0
-1
0.0
40223.01933333333
45233.56
0.0
0.0
0.0
0.0
36208.938
84460.12
43699.5
57633.094
34368.086
331.8869
1.04
1.04
0
-1
46397.92999999999
52396.16533333333
21590.816666666666
43090.78
48067.21
48035.8
41756.016
66794.95
48637.53
14833.96
49938.49
0.0
207.0437
8.8
8.8
0
-1
82073.82333333335
46814.89333333333
0.0
62298.79
67643.13
116279.55
0.0
92307.9
48136.78
0.0
0.0
0.0
337.0942
1.09
1.09
0
-1
Spectral Match to Glutathione, oxidized from NIST14
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
116506.54466666664
0.0
27609.84633333333
127680.984
84274.04
137564.61
0.0
0.0
0.0
39472.105
43357.434
0.0
245.0864
1.25
1.25
0
-1
97485.88833333337
0.0
8327.756
80314.76
104506.625
107636.28
0.0
0.0
0.0
24983.268
0.0
0.0
211.0969
6.2
6.2
0
-1
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)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
0.0
36530.25466666667
12635.164
0.0
0.0
0.0
67893.6
41697.164
0.0
37905.492
0.0
0.0
233.9826
1.03
1.03
0
-1
171484.42666666664
0.0
0.0
182036.08
133801.12
198616.08
0.0
0.0
0.0
0.0
0.0
0.0
415.2108
5.38
5.38
0
-1
0.0
65937.48533333333
5755.771333333333
0.0
0.0
0.0
70664.54
94013.74
33134.176
0.0
17267.314
0.0
331.0931
1.26
1.26
0
-1
330724.0633333333
0.0
346366.55
0.0
496158.44
496013.75
0.0
0.0
0.0
0.0
516086.53
523013.12
350.2545
11.41
11.41
0
-1
43338.13033333333
0.0
0.0
39755.434
35952.203
54306.754
0.0
0.0
0.0
0.0
0.0
0.0
578.2533
15.86
15.86
0
-1
7520.955000000001
0.0
15198.060666666666
0.0
0.0
22562.865
0.0
0.0
0.0
23484.514
0.0
22109.668
311.0532
4.23
4.23
0
-1
83157.46333333333
8071.260999999999
50281.062
84623.38
80487.44
84361.57
0.0
24213.783
0.0
39276.562
52763.03
58803.594
235.0967
10.07
10.07
0
-1
0.0
265059.66233333334
22579.305333333334
0.0
0.0
0.0
50747.547
597637.6
146793.84
0.0
44909.164
22828.752
589.1359
3.77
3.77
0
-1
0.0
63990.02833333333
136736.17833333332
0.0
0.0
0.0
80084.28
81738.26
30147.545
150806.28
120221.805
139180.45
416.2075
10.13
10.13
0
-1
107713.762
22117.79333333333
69828.2
127884.266
0.0
195257.02
0.0
66353.38
0.0
0.0
102601.14
106883.46
490.177
1.02
1.02
0
-1
DUPA(OtBu)-OH
CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI=1S/C23H40N2O9/c1-21(2,3)32-17(28)13-11-15(19(30)34-23(7,8)9)25-20(31)24-14(10-12-16(26)27)18(29)33-22(4,5)6/h14-15H,10-13H2,1-9H3,(H,26,27)(H2,24,25,31)/t14-,15-/m0/s1
185536.65
90994.30666666669
0.0
190445.69
148677.56
217486.7
115341.14
88956.22
68685.56
0.0
0.0
0.0
460.2183
4.33
4.33
0
-1
17690.416
0.0
8911.994666666667
25168.1
0.0
27903.148
0.0
0.0
0.0
0.0
0.0
26735.984
206.1026
1.08
1.08
0
-1
0.0
33409.77333333334
8490.891333333333
0.0
0.0
0.0
48412.95
51816.37
0.0
0.0
0.0
25472.674
231.9889
0.94
0.94
0
-1
152895.84333333335
18518.56333333333
0.0
119956.3
148091.84
190639.39
0.0
0.0
55555.69
0.0
0.0
0.0
617.25
9.59
9.59
0
-1
34597.867333333335
6630.258999999999
0.0
32877.535
32598.857
38317.21
0.0
19890.777
0.0
0.0
0.0
0.0
287.1259
6.9
6.9
0
-1
50977.04933333333
0.0
0.0
45219.895
51889.793
55821.46
0.0
0.0
0.0
0.0
0.0
0.0
653.2971
13.82
13.82
0
-1
16746.003
0.0
19108.991
0.0
24492.13
25745.879
0.0
0.0
0.0
0.0
27894.059
29432.914
356.1108
7.29
7.29
0
-1
25858.015666666663
0.0
0.0
26555.861
24899.684
26118.502
0.0
0.0
0.0
0.0
0.0
0.0
298.2382
12.91
12.91
0
-1
954487.1333333332
275432.4066666667
1082314.8666666667
861235.0
933776.4
1068450.0
318657.56
240902.0
266737.66
1011306.0
1140586.4
1095052.2
504.6572
8.83
8.83
0
-1
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
205313.6733333333
195965.24
475017.39
249504.27
302565.72
63871.03
221097.67
207366.39
159431.66
540984.0
459389.2
424678.97
200.9733
0.88
0.88
0
-1
31759.39633333333
4314.175
0.0
63353.484
31924.705
0.0
0.0
12942.525
0.0
0.0
0.0
0.0
652.2897
16.7
16.7
0
-1
112918.71666666667
37724.83466666667
113913.00966666666
98517.23
109809.96
130428.96
42861.44
30344.912
39968.152
115815.414
116771.625
109151.99
353.1157
8.83
8.83
0
-1
"(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060"
COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1
"InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+"
51692.01
0.0
0.0
53518.582
34057.008
67500.44
0.0
0.0
0.0
0.0
0.0
0.0
689.2377
15.59
15.59
0
-1
0.0
0.0
58122.824
0.0
0.0
0.0
0.0
0.0
0.0
28863.105
80174.734
65330.633
409.1839
4.39
4.39
0
-1
169899.99000000002
0.0
0.0
186900.88
157461.67
165337.42
0.0
0.0
0.0
0.0
0.0
0.0
613.266
16.47
16.47
0
-1
24854.950666666668
27915.056
40672.008
0.0
36853.418
37711.434
54343.465
29401.703
0.0
56597.953
33070.184
32347.887
371.2585
14.19
14.19
0
-1
40290.534
41814.56766666666
108385.365
53631.742
67239.86
0.0
47071.984
44824.965
33546.754
121711.79
104411.36
99032.945
201.9743
0.88
0.88
0
-1
116101.37666666666
0.0
0.0
119592.64
150952.28
77759.21
0.0
0.0
0.0
0.0
0.0
0.0
350.0696
3.47
3.47
0
-1
81736.56166666666
144900.28
98941.18
0.0
119888.805
125320.88
138531.81
126332.22
169836.81
110356.77
97584.74
88882.03
208.8843
0.95
0.95
0
-1
555099.2799999999
652877.3266666667
448766.42
500863.9
592346.94
572087.0
632859.1
563649.44
762123.44
503537.8
439874.06
402887.4
206.8862
0.95
0.95
0
-1
122681.89
0.0
0.0
85660.09
121755.05
160630.53
0.0
0.0
0.0
0.0
0.0
0.0
497.3114
12.14
12.14
0
-1
77486.675
37292.57033333333
31741.20166666667
78179.375
63739.44
90541.21
58431.414
53446.297
0.0
48978.0
0.0
46245.605
220.1184
2.61
2.61
0
-1
PANTOTHENIC ACID
CC(C)(CO)C(/C(=N/CCC(=O)O)/O)O
"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)"
135873.05666666667
0.0
180455.81333333332
189665.47
0.0
217953.7
0.0
0.0
0.0
171083.53
176752.27
193531.64
229.155
1.26
1.26
0
-1
0.0
52018.72
264148.8933333333
0.0
0.0
0.0
47545.94
46060.11
62450.11
300043.1
224049.08
268354.5
215.0167
1.26
1.26
0
-1
24501.224666666665
0.0
0.0
24051.947
20011.777
29439.95
0.0
0.0
0.0
0.0
0.0
0.0
342.1762
3.82
3.82
0
-1
362472.0633333333
38759.57
0.0
366988.94
187326.69
533100.56
116278.71
0.0
0.0
0.0
0.0
0.0
354.8521
5.1
5.1
0
-1
20528.74033333333
0.0
37554.00166666667
0.0
31503.012
30083.209
0.0
0.0
0.0
36898.465
37793.46
37970.08
411.1592
6.06
6.06
0
-1
97711.91833333332
0.0
0.0
107263.3
101478.15
84394.305
0.0
0.0
0.0
0.0
0.0
0.0
653.2975
14.63
14.63
0
-1
67243.868
0.0
0.0
84506.9
72039.45
45185.254
0.0
0.0
0.0
0.0
0.0
0.0
657.2921
15.63
15.63
0
-1
71329.26333333334
0.0
0.0
75248.28
72827.17
65912.34
0.0
0.0
0.0
0.0
0.0
0.0
501.3762
15.86
15.86
0
-1
10244.770333333334
5271.441666666667
6040.344333333333
0.0
15531.625
15202.686
0.0
15814.325
0.0
0.0
18121.033
0.0
352.8164
0.94
0.94
0
-1
109674.42633333332
0.0
0.0
115286.555
100801.99
112934.734
0.0
0.0
0.0
0.0
0.0
0.0
669.2923
15.07
15.07
0
-1
51399.00233333333
0.0
0.0
36761.74
51307.727
66127.54
0.0
0.0
0.0
0.0
0.0
0.0
643.2266
10.08
10.08
0
-1
0.0
0.0
168824.67333333334
0.0
0.0
0.0
0.0
0.0
0.0
112653.52
171056.86
222763.64
438.0403
9.92
9.92
0
-1
31159.002
35638.82466666666
0.0
48461.086
0.0
45015.92
29161.96
33106.28
44648.234
0.0
0.0
0.0
304.1912
4.87
4.87
0
-1
38510.45233333333
0.0
0.0
39759.867
32421.666
43349.824
0.0
0.0
0.0
0.0
0.0
0.0
303.108
5.73
5.73
0
-1
NCGC00169586-02!7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CC1CCC2C1C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(O)=O
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6?,7?,9-,10?,11-,12+,13-,15?,16+/m1/s1
25456.24333333333
0.0
20370.22133333333
22780.61
28091.17
25496.95
0.0
0.0
0.0
0.0
31373.469
29737.195
358.1053
9.07
9.07
0
-1
859460.9133333332
1007210.9133333332
692862.32
777419.44
913822.4
887140.9
967092.94
879936.4
1174603.4
772030.5
687151.4
619405.06
290.8478
0.95
0.95
0
-1
104445.16466666666
0.0
0.0
124975.87
59378.434
128981.19
0.0
0.0
0.0
0.0
0.0
0.0
640.262
5.6
5.6
0
-1
0.0
78735.05099999999
20953.946
0.0
0.0
0.0
31614.963
134116.44
70473.75
0.0
37995.305
24866.533
260.9958
3.78
3.78
0
-1
31433.039666666667
0.0
0.0
25654.318
29826.254
38818.547
0.0
0.0
0.0
0.0
0.0
0.0
597.2217
7.83
7.83
0
-1
175955.14333333334
0.0
0.0
165949.56
227340.48
134575.39
0.0
0.0
0.0
0.0
0.0
0.0
703.2982
10.38
10.38
0
-1
43073.966
0.0
0.0
36193.418
45350.984
47677.496
0.0
0.0
0.0
0.0
0.0
0.0
346.0937
9.59
9.59
0
-1
81345.28833333334
0.0
0.0
76842.52
65734.625
101458.72
0.0
0.0
0.0
0.0
0.0
0.0
623.25
15.87
15.87
0
-1
26265.553333333333
26957.371666666662
63905.768
35552.86
43243.8
0.0
26953.066
31889.336
22029.713
66366.14
63819.406
61531.758
270.9461
0.88
0.88
0
-1
0.0
24121.056
0.0
0.0
0.0
0.0
23327.604
26794.844
22240.72
0.0
0.0
0.0
311.1107
5.9
5.9
0
-1
111932.62
0.0
20970.447333333334
120790.12
75305.94
139701.8
0.0
0.0
0.0
0.0
29151.467
33759.875
595.1662
4.08
4.08
0
-1
apigenin 6,8-digalactoside
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12
InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
0.0
41571.868
0.0
0.0
0.0
0.0
33797.887
35666.797
55250.92
0.0
0.0
0.0
507.8386
1.05
1.05
0
-1
0.0
23735.916666666668
0.0
0.0
0.0
0.0
20016.086
19493.855
31697.809
0.0
0.0
0.0
399.1656
3.75
3.75
0
-1
NCGC00380580-01
CC(=O)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI=1S/C23H30O13/c1-12(26)33-20-14(9-24)35-23(11-25,21(20)31)36-22-19(30)18(29)17(28)15(34-22)10-32-16(27)8-7-13-5-3-2-4-6-13/h2-8,14-15,17-22,24-25,28-31H,9-11H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22-,23+/m1/s1
29772.077666666664
0.0
0.0
30454.484
27321.36
31540.389
0.0
0.0
0.0
0.0
0.0
0.0
408.2665
11.81
11.81
0
-1
100762.172
0.0
0.0
116682.83
116395.67
69208.016
0.0
0.0
0.0
0.0
0.0
0.0
675.267
9.51
9.51
0
-1
44635.62066666666
0.0
53320.301666666666
40138.035
50710.46
43058.367
0.0
0.0
0.0
49295.355
53433.54
57232.01
343.1245
8.82
8.82
0
-1
67056.15766666667
0.0
0.0
67712.93
54165.973
79289.57
0.0
0.0
0.0
0.0
0.0
0.0
474.1739
2.97
2.97
0
-1
528331.47
71784.52333333333
0.0
525944.44
436130.72
622919.25
100996.24
59222.07
55135.26
0.0
0.0
0.0
610.2878
5.85
5.85
0
-1
25196.279666666665
0.0
63615.40666666668
28498.027
0.0
47090.812
0.0
0.0
0.0
78334.1
52178.86
60333.26
303.1346
1.13
1.13
0
-1
17714.733
33810.41166666667
21636.22266666667
28023.674
0.0
25120.525
38575.523
31745.53
31110.182
35539.082
0.0
29369.586
319.2849
14.65
14.65
0
-1
35044.386
7998.651000000001
0.0
36087.566
28388.768
40656.824
23995.953
0.0
0.0
0.0
0.0
0.0
263.128
4.34
4.34
0
-1
32180.86
0.0
0.0
23720.201
33933.414
38888.965
0.0
0.0
0.0
0.0
0.0
0.0
346.0937
8.02
8.02
0
-1
32593.516333333333
9884.923333333334
8929.540333333332
29637.127
29681.379
38462.043
29654.77
0.0
0.0
26788.621
0.0
0.0
298.0978
3.16
3.16
0
-1
Spectral Match to Adenosine, 5'-S-methyl-5'-thio- from NIST14
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
57385.651000000005
8354.392
35064.507333333335
56573.21
55644.953
59938.79
0.0
25063.176
0.0
38431.7
34570.074
32191.748
257.0785
10.07
10.07
0
-1
248409.07666666663
154443.20333333334
106816.12333333334
352225.88
108095.45
284905.9
126010.92
121551.3
215767.39
108932.94
106215.17
105300.26
381.08
0.98
0.98
0
-1
0.0
39694.776000000005
19072.75
0.0
0.0
0.0
25856.182
54185.31
39042.836
0.0
31901.15
25317.1
303.0746
5.57
5.57
0
-1
265470.82666666666
93922.13933333334
40249.82666666667
236200.22
274228.7
285983.56
51202.133
82560.305
148003.98
35378.312
44961.004
40410.164
356.0898
8.02
8.02
0
-1
0.0
28105.15
42501.98633333333
0.0
0.0
0.0
50807.74
33507.71
0.0
63221.977
29710.252
34573.73
448.3639
15.46
15.46
0
-1
0.0
0.0
43893.28400000001
0.0
0.0
0.0
0.0
0.0
0.0
21722.568
39671.344
70285.94
482.185
4.73
4.73
0
-1
67581.28733333333
62420.849
164137.07666666666
81321.805
103208.93
18213.127
58137.777
74565.37
54559.4
170650.4
170195.83
151565.0
268.9483
0.88
0.88
0
-1
0.0
0.0
60739.46933333333
0.0
0.0
0.0
0.0
0.0
0.0
25759.691
54379.637
102079.08
409.1055
10.12
10.12
0
-1
106536.61666666664
0.0
0.0
146060.27
35059.75
138489.83
0.0
0.0
0.0
0.0
0.0
0.0
234.1491
4.34
4.34
0
-1
19475.217666666667
15179.158
35163.79833333333
27147.309
31278.344
0.0
23819.857
21717.617
0.0
38409.31
33323.062
33759.023
385.8763
0.88
0.88
0
-1
74329.15333333334
42735.35666666667
59235.857
74670.09
68823.05
79494.32
42966.89
48902.09
36337.09
47894.855
68297.15
61515.566
240.0717
1.05
1.05
0
-1
32289.221666666668
33014.29866666667
0.0
33398.06
24882.55
38587.055
32459.693
42770.207
23812.996
0.0
0.0
0.0
404.1558
5.06
5.06
0
-1
36764.53133333333
0.0
49294.41
52401.867
0.0
57891.727
0.0
0.0
0.0
0.0
70452.65
77430.58
241.1549
1.26
1.26
0
-1
54002.35666666667
0.0
78132.19133333334
49431.082
54665.438
57910.55
0.0
0.0
0.0
39273.984
72893.33
122229.26
393.1315
10.49
10.49
0
-1
83272.09300000001
0.0
0.0
77473.734
66958.6
105383.945
0.0
0.0
0.0
0.0
0.0
0.0
319.097
10.79
10.79
0
-1
0.0
0.0
24315.48933333333
0.0
0.0
0.0
0.0
0.0
0.0
23981.39
22799.41
26165.668
239.0918
4.14
4.14
0
-1
59671.99066666667
27750.01833333333
40136.749
43013.562
29639.17
106363.24
0.0
0.0
83250.055
29349.057
0.0
91061.19
274.2744
9.71
9.71
0
-1
Massbank:LU100203 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
CCCCCCCCCCCCCCN(CCO)CCO
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
50458.808
0.0
0.0
50397.09
43260.234
57719.1
0.0
0.0
0.0
0.0
0.0
0.0
238.0924
1.05
1.05
0
-1
0.0
72800.557
9687.400333333331
0.0
0.0
0.0
45193.438
115595.78
57612.453
0.0
29062.201
0.0
265.9749
3.78
3.78
0
-1
146647.63666666666
39286.95766666667
173522.30666666667
134840.75
143586.61
161515.55
47483.64
34459.113
35918.12
180216.14
160403.94
179946.84
487.6817
8.83
8.83
0
-1
Piplartine
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
0.0
0.0
32992.87433333333
0.0
0.0
0.0
0.0
0.0
0.0
31450.21
32600.686
34927.727
382.0354
6.0
6.0
0
-1
0.0
0.0
71033.36133333333
0.0
0.0
0.0
0.0
0.0
0.0
29716.809
76312.625
107070.65
739.2728
9.21
9.21
0
-1
21039.56133333333
29359.84833333333
0.0
0.0
0.0
63118.684
49574.895
38504.65
0.0
0.0
0.0
0.0
204.087
1.04
1.04
0
-1
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CC(O)=NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O
InChI=1S/C54H87NO21/c1-24(57)55-34-39(64)38(63)30(23-71-47-43(36(61)28(59)22-70-47)75-45-41(66)35(60)27(58)21-69-45)73-44(34)74-33-12-13-51(6)31(50(33,4)5)11-14-53(8)32(51)10-9-25-26-19-49(2,3)15-17-54(26,18-16-52(25,53)7)48(68)76-46-42(67)40(65)37(62)29(20-56)72-46/h9,26-47,56,58-67H,10-23H2,1-8H3,(H,55,57)
32818.10766666667
0.0
0.0
27619.766
34116.6
36717.957
0.0
0.0
0.0
0.0
0.0
0.0
409.1136
3.55
3.55
0
-1
NCGC00180273-02!7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
OC[C@H]1O[C@@H](OC2=C3C(=O)CC(OC3=CC(O)=C2)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13?,16-,18-,19+,20-,21-/m1/s1
38847.7
0.0
81236.27966666665
35780.44
36119.402
44643.258
0.0
0.0
0.0
61455.414
89122.3
93131.125
252.0869
4.68
4.68
0
-1
91461.48666666668
0.0
0.0
87099.195
97870.305
89414.96
0.0
0.0
0.0
0.0
0.0
0.0
653.2974
16.17
16.17
0
-1
66820.25666666667
0.0
537845.6533333333
0.0
0.0
200460.77
0.0
0.0
0.0
440106.16
530833.2
642597.6
203.1505
1.0
1.0
0
-1
N,N-dimethylarginine
CN(C)C(N)=NCCC[C@H](N)C(=O)O
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
10538.998
7952.834
50604.60199999999
0.0
0.0
31616.994
0.0
23858.502
0.0
41601.598
58104.45
52107.758
450.1978
3.56
3.56
0
-1
(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
InChI=1S/C19H28O11/c20-7-12-13(23)14(24)15(30-18-16(25)19(26,8-21)9-28-18)17(29-12)27-6-5-10-1-3-11(22)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
12644.11
0.0
17956.758666666665
37932.33
0.0
0.0
0.0
0.0
0.0
39086.1
14784.176
0.0
422.0549
8.81
8.81
0
-1
31918.993
31948.930333333334
22331.088666666667
31998.664
35549.285
28209.03
28326.064
37014.133
30506.594
0.0
34151.86
32841.406
257.115
10.87
10.87
0
-1
65784.40666666666
119280.635
0.0
0.0
80789.74
116563.48
107099.805
124001.71
126740.39
0.0
0.0
0.0
289.1287
5.9
5.9
0
-1
(1R)-(-)-Nopol CollisionEnergy:102040
CC1(C)C2CC=C(CCO)C1C2
"InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1"
18526.856
0.0
29472.56233333333
25192.564
0.0
30388.004
0.0
0.0
0.0
0.0
36160.355
52257.332
325.1437
10.49
10.49
0
-1
547008.0733333334
52239.67466666666
0.0
563590.44
434360.38
643073.4
73915.23
41964.754
40839.04
0.0
0.0
0.0
718.3243
7.07
7.07
0
-1
233851.38
46686.52766666666
275463.8233333333
154276.56
297778.75
249498.83
61498.395
40995.055
37566.133
479488.66
146021.2
200881.61
326.1005
7.38
7.38
0
-1
0.0
52903.19066666666
0.0
0.0
0.0
0.0
23930.71
95355.55
39423.312
0.0
0.0
0.0
373.1839
4.29
4.29
0
-1
108079.64333333333
0.0
0.0
130906.766
129596.73
63735.434
0.0
0.0
0.0
0.0
0.0
0.0
685.2867
15.83
15.83
0
-1
54451.90333333333
0.0
0.0
41974.89
53685.17
67695.65
0.0
0.0
0.0
0.0
0.0
0.0
441.1548
9.34
9.34
0
-1
81962.353
0.0
0.0
73410.195
89204.2
83272.664
0.0
0.0
0.0
0.0
0.0
0.0
411.2148
12.69
12.69
0
-1
0.0
19631.375
54446.162
0.0
0.0
0.0
0.0
0.0
58894.125
0.0
77840.22
85498.266
210.9331
1.04
1.04
0
-1
135589.72333333333
52961.80433333333
161768.71333333335
115693.17
138083.61
152992.39
53836.19
50648.75
54400.473
158007.62
169278.97
158019.55
300.1234
8.82
8.82
0
-1
0.0
48182.954666666665
0.0
0.0
0.0
0.0
44048.26
61979.67
38520.934
0.0
0.0
0.0
329.0774
3.77
3.77
0
-1
126796.755
54424.81533333333
311186.1433333333
86768.805
158045.38
135576.08
30954.035
106871.14
25449.271
164640.3
308707.25
460210.88
427.1734
6.48
6.48
0
-1
106252.27933333332
26086.86333333333
58816.53
125134.19
46184.598
147438.05
0.0
0.0
78260.59
0.0
87133.56
89316.03
543.1328
1.0
1.0
0
-1
0.0
0.0
50469.53399999999
0.0
0.0
0.0
0.0
0.0
0.0
32013.797
50380.465
69014.34
434.2546
8.62
8.62
0
-1
26146.744666666666
22133.493333333336
32147.66
0.0
0.0
78440.234
31314.574
0.0
35085.906
0.0
96442.98
0.0
357.0932
8.83
8.83
0
-1
130587.51533333331
66821.96766666666
94742.69333333334
126041.88
126283.766
139436.9
62546.49
73689.28
64230.133
78181.76
93228.195
112818.125
212.1437
13.39
13.39
0
-1
64032.323
0.0
0.0
65383.41
72067.016
54646.543
0.0
0.0
0.0
0.0
0.0
0.0
413.324
15.85
15.85
0
-1
23013.13666666667
19092.516666666663
14104.2
0.0
33361.68
35677.73
0.0
57277.55
0.0
0.0
42312.6
0.0
208.0438
8.85
8.85
0
-1
68462.678
6947.351
99392.50733333331
63382.81
69701.914
72303.31
0.0
20842.053
0.0
45544.266
91976.586
160656.67
763.2727
10.49
10.49
0
-1
0.0
18590.020666666667
24138.28
0.0
0.0
0.0
0.0
0.0
55770.062
35400.31
37014.53
0.0
259.9017
1.04
1.04
0
-1
99617.389
0.0
0.0
86349.41
52547.277
159955.48
0.0
0.0
0.0
0.0
0.0
0.0
689.2584
15.44
15.44
0
-1
68253.22133333333
0.0
0.0
70242.625
51051.234
83465.805
0.0
0.0
0.0
0.0
0.0
0.0
511.2552
5.11
5.11
0
-1
0.0
27844.734666666667
100412.91666666669
0.0
0.0
0.0
46167.88
37366.324
0.0
164442.36
136796.39
0.0
287.9808
1.26
1.26
0
-1
49537.713
57586.31133333334
23160.97133333333
46962.777
48754.87
52895.492
39853.176
44832.383
88073.375
69482.914
0.0
0.0
322.0776
1.27
1.27
0
-1
0.0
0.0
49469.09666666667
0.0
0.0
0.0
0.0
0.0
0.0
47592.22
48937.87
51877.2
625.2557
8.29
8.29
0
-1
12408.304666666663
4646.1613333333335
17016.339666666667
22502.871
0.0
14722.043
0.0
13938.484
0.0
0.0
27612.988
23436.031
320.8668
0.93
0.93
0
-1
44283.75866666667
40588.511666666665
48946.15
65208.49
32010.098
35632.688
60646.867
0.0
61118.668
70774.87
0.0
76063.58
208.0439
8.8
8.8
0
-1
209768.29666666663
0.0
0.0
200357.69
145980.73
282966.47
0.0
0.0
0.0
0.0
0.0
0.0
299.2011
16.13
16.13
0
-1
8152.204333333334
0.0
47546.973666666665
0.0
0.0
24456.613
0.0
0.0
0.0
29836.717
58908.54
53895.664
621.1796
5.08
5.08
0
-1
Vicenin II
O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5
InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
0.0
7268.591
81532.972
0.0
0.0
0.0
0.0
21805.773
0.0
22666.186
72340.98
149591.75
731.2105
10.71
10.71
0
-1
17720.397666666668
18380.396666666667
34112.44066666667
24905.498
28255.695
0.0
30772.68
24368.51
0.0
41192.035
29968.484
31176.803
336.9014
0.87
0.87
0
-1
182254.77333333332
0.0
0.0
157859.39
203413.03
185491.9
0.0
0.0
0.0
0.0
0.0
0.0
280.0948
9.38
9.38
0
-1
57867.79
82260.01
85207.942
0.0
91537.67
82065.7
96434.74
64528.0
85817.29
88175.94
75463.836
91984.05
526.758
0.95
0.95
0
-1
0.0
41120.205
7552.75
0.0
0.0
0.0
39712.83
41891.633
41756.152
0.0
0.0
22658.25
670.2714
5.37
5.37
0
-1
2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OC[C@H]23)ccc1OC1OC(CO)C(O)C(O)C1O
InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21?,22?,23?,24?,25?,26?,27?,28?,29+,30+,31?,32?/m0/s1
26608.518
0.0
26817.235
25214.643
22605.688
32005.223
0.0
0.0
0.0
26312.154
24993.074
29146.477
426.0515
4.22
4.22
0
-1
141930.86
325159.28
177869.9833333333
128467.87
153558.81
143765.9
320072.88
304507.16
350897.8
192396.28
186925.23
154288.44
227.0166
1.21
1.21
0
-1
176904.44333333336
132862.10133333332
57363.45333333333
187679.58
152964.69
190069.06
145719.02
149457.62
103409.664
104171.67
0.0
67918.69
248.0245
1.23
1.23
0
-1
95327.67666666668
0.0
0.0
90396.78
89595.266
105990.984
0.0
0.0
0.0
0.0
0.0
0.0
432.9889
2.97
2.97
0
-1
290334.64
65538.636
84666.75866666668
234487.45
321273.5
315242.97
67248.38
44028.348
85339.18
33151.97
74429.836
146418.47
205.0975
3.34
3.34
0
-1
Spectral Match to L-Tryptophan from NIST14
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
0.0
25177.52733333333
235969.93
0.0
0.0
0.0
33618.234
41914.348
0.0
274389.22
270162.97
163357.6
316.1397
1.04
1.04
0
-1
232948.62666666668
0.0
0.0
201365.38
223945.88
273534.62
0.0
0.0
0.0
0.0
0.0
0.0
222.0844
9.59
9.59
0
-1
564639.79
64142.466666666674
268869.60000000003
523748.5
468780.62
701390.25
52444.33
67912.63
72070.44
119342.07
244938.23
442328.5
337.1075
10.76
10.76
0
-1
CCG-208458 CollisionEnergy:205060
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2
"InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1"
42658.34333333333
0.0
0.0
31633.934
42339.92
54001.176
0.0
0.0
0.0
0.0
0.0
0.0
637.2727
9.58
9.58
0
-1
138112.49333333332
0.0
0.0
157475.52
125328.58
131533.38
0.0
0.0
0.0
0.0
0.0
0.0
669.2923
14.8
14.8
0
-1
0.0
23349.33133333333
9684.125
0.0
0.0
0.0
0.0
40824.99
29223.004
0.0
29052.375
0.0
289.999
2.89
2.89
0
-1
62582.42733333333
8595.539999999999
0.0
51819.75
61238.152
74689.38
0.0
0.0
25786.62
0.0
0.0
0.0
673.2163
9.59
9.59
0
-1
36108.088
0.0
38274.247
34861.844
29839.275
43623.145
0.0
0.0
0.0
40139.8
34299.574
40383.367
385.025
4.22
4.22
0
-1
151612.69333333333
7303.305333333334
0.0
164083.08
150386.47
140368.53
0.0
0.0
21909.916
0.0
0.0
0.0
447.2855
6.01
6.01
0
-1
0.0
0.0
33760.077333333335
0.0
0.0
0.0
0.0
0.0
0.0
23339.828
40769.65
37170.754
227.0918
3.85
3.85
0
-1
NCGC00385424-01
COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChI=1S/C19H26O12/c1-19(2,18(25)26)31-17-15(23)14(22)13(21)11(30-17)7-29-16(24)8-5-9(27-3)12(20)10(6-8)28-4/h5-6,11,13-15,17,20-23H,7H2,1-4H3,(H,25,26)/t11-,13-,14+,15-,17+/m1/s1
58656.43266666667
0.0
42315.158
53197.484
60369.81
62402.004
0.0
0.0
0.0
35038.566
46875.31
45031.598
597.2216
8.5
8.5
0
-1
240588.5433333333
292254.01
200541.4833333333
223199.11
241979.12
256587.4
281193.5
253559.47
342009.06
222664.94
196952.73
182006.78
292.8459
0.95
0.95
0
-1
77576.54666666668
0.0
317177.4033333333
0.0
0.0
232729.64
0.0
0.0
0.0
240262.83
363935.94
347333.44
705.1858
0.98
0.98
0
-1
29091.667
7752.98
0.0
29540.484
28877.39
28857.127
23258.94
0.0
0.0
0.0
0.0
0.0
245.0136
7.31
7.31
0
-1
0.0
27349.252
0.0
0.0
0.0
0.0
25952.982
29320.36
26774.414
0.0
0.0
0.0
684.2505
5.06
5.06
0
-1
0.0
0.0
88419.20133333333
0.0
0.0
0.0
0.0
0.0
0.0
71368.38
93938.664
99950.56
458.0663
9.2
9.2
0
-1
19980658.666666668
0.0
0.0
20033192.0
18017964.0
21890820.0
0.0
0.0
0.0
0.0
0.0
0.0
345.2251
6.06
6.06
0
-1
feruloyltyramine
COc1cc(/C=C/C(O)=NCCc2ccc(O)cc2)ccc1O
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
29281.01066666667
0.0
0.0
25989.584
29366.168
32487.28
0.0
0.0
0.0
0.0
0.0
0.0
575.21
4.83
4.83
0
-1
125384.10000000002
0.0
0.0
118303.77
99714.25
158134.28
0.0
0.0
0.0
0.0
0.0
0.0
205.1186
1.04
1.04
0
-1
DL-5-HYDROXYLYSINE - 60.0 eV
NC[C@H](O)CC[C@H](N)C(O)=O
InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
31992.668
0.0
11830.313333333334
0.0
47251.348
48726.656
0.0
0.0
0.0
0.0
35490.94
0.0
450.3194
14.51
14.51
0
-1
55089.49
0.0
37071.085
80985.52
0.0
84282.95
0.0
0.0
0.0
0.0
52931.105
58282.15
527.1586
1.02
1.02
0
-1
113003.75833333336
0.0
0.0
82665.875
133478.23
122867.17
0.0
0.0
0.0
0.0
0.0
0.0
355.1024
3.65
3.65
0
-1
Chlorogenic acid
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)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
142787.2933333333
0.0
0.0
165470.67
136476.73
126414.48
0.0
0.0
0.0
0.0
0.0
0.0
829.5074
16.32
16.32
0
-1
115972.58666666668
0.0
0.0
116184.93
100325.66
131407.17
0.0
0.0
0.0
0.0
0.0
0.0
330.0976
4.52
4.52
0
-1
15.995
15
0.9485
0
198
155
6
Cosine
0.9485
-40.031
-40
0.783
0
198
337
6
Cosine
0.783
10.042
10
0.7242
0
198
109
6
Cosine
0.7242
13.98
13
0.9044
0
812
888
8
Cosine
0.9044
13.98
13
0.9067
0
812
881
8
Cosine
0.9067
-0.0
0
0.9492
0
812
795
8
Cosine
0.9492
-0.0
0
0.9936
0
462
445
34
Cosine
0.9936
-10.021
-10
0.7526
0
462
544
34
Cosine
0.7526
2.005
2
0.8048
0
462
388
34
Cosine
0.8048
-15.024
-15
0.7543
0
462
437
34
Cosine
0.7543
-0.0
0
0.9566
0
462
399
34
Cosine
0.9566
0.0
0
0.948
0
462
535
34
Cosine
0.948
2.005
2
0.8666
0
462
451
34
Cosine
0.8666
0.0
0
0.9645
0
462
351
34
Cosine
0.9645
-0.0
0
0.9915
0
462
386
34
Cosine
0.9915
0.0
0
0.9921
0
462
508
34
Cosine
0.9921
-28.99
-28
0.7941
0
116
226
39
Cosine
0.7941
41.995
41
0.7938
0
116
59
39
Cosine
0.7938
24.969
24
0.7685
0
116
52
39
Cosine
0.7685
6.958
6
0.7514
0
116
53
39
Cosine
0.7514
204.048
204
0.7074
0
116
49
39
Cosine
0.7074
-13.979
-13
0.7593
0
116
117
39
Cosine
0.7593
0.0
0
0.9738
0
116
131
39
Cosine
0.9738
18.01
18
0.79
0
582
581
24
Cosine
0.79
30.011
30
0.753
0
558
574
24
Cosine
0.753
-30.011
-30
0.7445
0
558
550
24
Cosine
0.7445
-30.011
-30
0.789
0
558
348
24
Cosine
0.789
0.0
0
0.7727
0
743
769
26
Cosine
0.7727
15.995
15
0.7507
0
743
825
26
Cosine
0.7507
-29.974
-29
0.7208
0
743
697
26
Cosine
0.7208
-86.073
-86
0.776
0
743
738
26
Cosine
0.776
2.016
2
0.8072
0
743
791
26
Cosine
0.8072
18.01
18
0.7998
0
743
839
26
Cosine
0.7998
0.0
0
0.9918
0
384
447
4
Cosine
0.9918
-0.0
0
0.7698
0
384
507
4
Cosine
0.7698
0.0
0
0.7873
0
384
536
4
Cosine
0.7873
-5.005
-5
0.8295
0
15
8
5
Cosine
0.8295
41.027
41
0.7125
0
15
17
5
Cosine
0.7125
-46.032
-46
0.8941
0
15
9
5
Cosine
0.8941
23.016
23
0.9657
0
15
19
5
Cosine
0.9657
-72.954
-72
0.78
0
15
26
5
Cosine
0.78
14.016
14
0.7525
0
472
355
34
Cosine
0.7525
12.0
12
0.8064
0
472
459
34
Cosine
0.8064
14.016
14
0.7448
0
472
282
34
Cosine
0.7448
-12.0
-12
0.8047
0
472
504
34
Cosine
0.8047
-14.016
-14
0.7127
0
472
473
34
Cosine
0.7127
14.016
14
0.7501
0
472
377
34
Cosine
0.7501
0.0
0
0.9667
0
637
680
10
Cosine
0.9667
0.0
0
0.9259
0
637
643
10
Cosine
0.9259
0.0
0
0.9695
0
637
646
10
Cosine
0.9695
0.0
0
0.9398
0
637
868
10
Cosine
0.9398
0.0
0
0.946
0
637
624
10
Cosine
0.946
0.0
0
0.9757
0
637
631
10
Cosine
0.9757
0.0
0
0.9619
0
637
640
10
Cosine
0.9619
0.0
0
0.9629
0
637
649
10
Cosine
0.9629
0.0
0
0.9564
0
637
660
10
Cosine
0.9564
0.0
0
0.969
0
637
667
10
Cosine
0.969
0.0
0
0.936
0
275
285
15
Cosine
0.936
15.995
15
0.8873
0
275
260
15
Cosine
0.8873
-14.016
-14
0.897
0
275
232
15
Cosine
0.897
-14.016
-14
0.9384
0
275
274
15
Cosine
0.9384
14.016
14
0.8818
0
275
283
15
Cosine
0.8818
-14.016
-14
0.8326
0
275
315
15
Cosine
0.8326
14.015
14
0.8225
0
366
244
24
Cosine
0.8225
-14.016
-14
0.8826
0
366
414
24
Cosine
0.8826
-14.016
-14
0.889
0
745
659
14
Cosine
0.889
-2.016
-2
0.8626
0
745
619
14
Cosine
0.8626
-44.062
-44
0.8089
0
745
620
14
Cosine
0.8089
-2.016
-2
0.8674
0
745
627
14
Cosine
0.8674
13.979
13
0.7067
0
745
633
14
Cosine
0.7067
0.0
0
0.9931
0
632
641
100
Cosine
0.9931
0.0
0
0.9713
0
632
626
100
Cosine
0.9713
-27.994
-27
0.7624
0
780
741
8
Cosine
0.7624
-27.994
-27
0.7636
0
780
759
8
Cosine
0.7636
-46.005
-46
0.8534
0
780
774
8
Cosine
0.8534
27.995
27
0.7479
0
780
784
8
Cosine
0.7479
-28.031
-28
0.7287
0
780
882
8
Cosine
0.7287
18.01
18
0.884
0
665
720
3
Cosine
0.884
0.0
0
0.9345
0
665
681
3
Cosine
0.9345
0.0
0
0.9589
0
665
689
3
Cosine
0.9589
0.0
0
0.9736
0
665
703
3
Cosine
0.9736
18.01
18
0.8834
0
665
709
3
Cosine
0.8834
18.01
18
0.8813
0
665
725
3
Cosine
0.8813
18.011
18
0.893
0
665
727
3
Cosine
0.893
18.011
18
0.8917
0
665
734
3
Cosine
0.8917
18.011
18
0.8977
0
665
750
3
Cosine
0.8977
34.006
34
0.8911
0
665
824
3
Cosine
0.8911
0.0
0
0.9609
0
253
273
102
Cosine
0.9609
14.99
14
0.8543
0
842
662
3
Cosine
0.8543
-43.992
-43
0.8525
0
842
847
3
Cosine
0.8525
-44.999
-44
0.8459
0
842
848
3
Cosine
0.8459
34.007
34
0.9027
0
622
896
3
Cosine
0.9027
0.0
0
0.8964
0
622
645
3
Cosine
0.8964
34.006
34
0.8984
0
622
845
3
Cosine
0.8984
-19.018
-19
0.8659
0
622
593
3
Cosine
0.8659
0.0
0
0.9712
0
622
611
3
Cosine
0.9712
15.995
15
0.9057
0
622
694
3
Cosine
0.9057
34.006
34
0.9168
0
622
729
3
Cosine
0.9168
35.013
35
0.8994
0
622
843
3
Cosine
0.8994
0.0
0
0.8983
0
828
815
3
Cosine
0.8983
-1.007
-1
0.8449
0
828
613
3
Cosine
0.8449
0.0
0
0.9847
0
828
803
3
Cosine
0.9847
0.001
0
0.9115
0
828
851
3
Cosine
0.9115
-84.094
-84
0.9191
0
521
648
83
Cosine
0.9191
31.043
31
0.8117
0
201
196
40
Cosine
0.8117
-31.043
-31
0.8315
0
201
204
40
Cosine
0.8315
17.027
17
0.7113
0
201
185
40
Cosine
0.7113
3.011
3
0.7677
0
201
130
40
Cosine
0.7677
3.011
3
0.7647
0
201
190
40
Cosine
0.7647
96.983
96
0.7681
0
201
200
40
Cosine
0.7681
-17.027
-17
0.936
0
201
202
40
Cosine
0.936
-31.043
-31
0.8129
0
201
266
40
Cosine
0.8129
-17.027
-17
0.8945
0
201
270
40
Cosine
0.8945
-0.001
0
0.9011
0
734
815
3
Cosine
0.9011
0.001
0
0.9782
0
734
720
3
Cosine
0.9782
-1.007
-1
0.8895
0
734
593
3
Cosine
0.8895
18.011
18
0.8795
0
734
703
3
Cosine
0.8795
0.001
0
0.9766
0
734
709
3
Cosine
0.9766
0.001
0
0.9692
0
734
725
3
Cosine
0.9692
0.0
0
0.9782
0
734
727
3
Cosine
0.9782
-0.0
0
0.9817
0
734
750
3
Cosine
0.9817
15.995
15
0.9029
0
734
824
3
Cosine
0.9029
15.995
15
0.8197
0
101
76
6
Cosine
0.8197
57.969
57
0.8045
0
101
82
6
Cosine
0.8045
15.995
15
0.9249
0
101
109
6
Cosine
0.9249
-0.0
0
0.9673
0
101
110
6
Cosine
0.9673
14.016
14
0.7011
0
362
327
24
Cosine
0.7011
-30.01
-30
0.7513
0
362
361
24
Cosine
0.7513
-70.006
-70
0.7711
0
90
40
72
Cosine
0.7711
-51.071
-51
0.7554
0
90
51
72
Cosine
0.7554
-30.01
-30
0.8863
0
194
138
16
Cosine
0.8863
-30.011
-30
0.8723
0
194
189
16
Cosine
0.8723
0.0
0
0.984
0
387
534
2
Cosine
0.984
0.0
0
0.9954
0
387
452
2
Cosine
0.9954
15.995
15
0.9857
0
387
352
2
Cosine
0.9857
0.0
0
0.9955
0
387
511
2
Cosine
0.9955
11.964
11
0.9434
0
387
458
2
Cosine
0.9434
13.979
13
0.9509
0
387
503
2
Cosine
0.9509
-2.016
-2
0.9793
0
387
400
2
Cosine
0.9793
-2.016
-2
0.9949
0
387
463
2
Cosine
0.9949
-149.048
-149
0.9485
0
387
467
2
Cosine
0.9485
59.037
59
0.8516
0
485
372
6
Cosine
0.8516
13.979
13
0.8732
0
485
371
6
Cosine
0.8732
15.995
15
0.8822
0
485
416
6
Cosine
0.8822
2.016
2
0.8803
0
485
411
6
Cosine
0.8803
13.979
13
0.8693
0
485
406
6
Cosine
0.8693
-13.979
-13
0.8687
0
485
501
6
Cosine
0.8687
-28.032
-28
0.8026
0
254
190
40
Cosine
0.8026
-14.016
-14
0.8621
0
254
202
40
Cosine
0.8621
-28.031
-28
0.8408
0
254
130
40
Cosine
0.8408
14.016
14
0.8316
0
254
270
40
Cosine
0.8316
-0.0
0
0.868
0
751
733
3
Cosine
0.868
0.0
0
0.8881
0
751
708
3
Cosine
0.8881
0.0
0
0.8804
0
751
719
3
Cosine
0.8804
-0.0
0
0.9084
0
751
728
3
Cosine
0.9084
17.003
17
0.8132
0
751
895
3
Cosine
0.8132
0.0
0
0.9065
0
189
138
16
Cosine
0.9065
-2.005
-2
0.8675
0
451
445
34
Cosine
0.8675
0.0
0
0.916
0
451
388
34
Cosine
0.916
-2.005
-2
0.8362
0
451
399
34
Cosine
0.8362
2.005
2
0.842
0
451
535
34
Cosine
0.842
-2.005
-2
0.8432
0
451
351
34
Cosine
0.8432
-2.005
-2
0.8573
0
451
386
34
Cosine
0.8573
2.005
2
0.8673
0
451
508
34
Cosine
0.8673
-1.007
-1
0.8237
0
866
858
8
Cosine
0.8237
1.006
1
0.8325
0
866
867
8
Cosine
0.8325
0.0
0
0.9854
0
866
837
8
Cosine
0.9854
-279.304
-279
0.7557
0
866
801
8
Cosine
0.7557
-1.007
-1
0.8353
0
866
836
8
Cosine
0.8353
0.0
0
0.9914
0
866
859
8
Cosine
0.9914
-110.384
-110
0.8095
0
866
806
8
Cosine
0.8095
-1.007
-1
0.7926
0
866
823
8
Cosine
0.7926
0.0
0
0.9635
0
547
565
47
Cosine
0.9635
18.01
18
0.9272
0
839
769
26
Cosine
0.9272
2.016
2
0.9058
0
839
825
26
Cosine
0.9058
-11.964
-11
0.8931
0
839
697
26
Cosine
0.8931
-68.063
-68
0.9299
0
839
738
26
Cosine
0.9299
15.995
15
0.9297
0
839
791
26
Cosine
0.9297
15.995
15
0.7545
0
839
822
26
Cosine
0.7545
1.006
1
0.9116
0
846
850
3
Cosine
0.9116
29.002
29
0.9042
0
846
896
3
Cosine
0.9042
-220.145
-220
0.9057
0
846
683
3
Cosine
0.9057
-10.99
-10
0.903
0
846
694
3
Cosine
0.903
-29.001
-29
0.9008
0
846
729
3
Cosine
0.9008
-44.997
-44
0.9516
0
846
841
3
Cosine
0.9516
-46.003
-46
0.9483
0
846
844
3
Cosine
0.9483
46.004
46
0.9539
0
846
894
3
Cosine
0.9539
0.0
0
0.9142
0
846
897
3
Cosine
0.9142
1.006
1
0.8998
0
846
898
3
Cosine
0.8998
15.995
15
0.917
0
690
765
89
Cosine
0.917
15.995
15
0.8089
0
690
834
89
Cosine
0.8089
79.973
79
0.9004
0
423
427
2
Cosine
0.9004
-0.0
0
0.9537
0
423
382
2
Cosine
0.9537
-60.86
-60
0.9366
0
423
398
2
Cosine
0.9366
80.973
80
0.9098
0
423
424
2
Cosine
0.9098
15.995
15
0.8047
0
110
76
6
Cosine
0.8047
57.969
57
0.7995
0
110
82
6
Cosine
0.7995
-15.995
-15
0.9268
0
110
109
6
Cosine
0.9268
-28.032
-28
0.88
0
863
760
8
Cosine
0.88
17.002
17
0.7586
0
863
816
8
Cosine
0.7586
17.002
17
0.7536
0
863
827
8
Cosine
0.7536
179.08
179
0.8759
0
42
45
39
Cosine
0.8759
337.111
337
0.7628
0
42
226
39
Cosine
0.7628
324.106
324
0.8172
0
42
59
39
Cosine
0.8172
341.133
341
0.7557
0
42
52
39
Cosine
0.7557
197.09
197
0.7639
0
42
44
39
Cosine
0.7639
162.053
162
0.963
0
42
49
39
Cosine
0.963
14.016
14
0.936
0
190
185
40
Cosine
0.936
14.016
14
0.9126
0
190
133
40
Cosine
0.9126
0.0
0
0.9628
0
190
130
40
Cosine
0.9628
-14.016
-14
0.9305
0
190
202
40
Cosine
0.9305
-28.032
-28
0.7872
0
190
266
40
Cosine
0.7872
-14.016
-14
0.9523
0
190
270
40
Cosine
0.9523
-27.995
-27
0.7195
0
4
6
1
Cosine
0.7195
23.016
23
0.7623
0
4
5
1
Cosine
0.7623
-14.016
-14
0.9012
0
183
94
44
Cosine
0.9012
-14.015
-14
0.8662
0
183
108
44
Cosine
0.8662
0.0
0
0.8915
0
183
111
44
Cosine
0.8915
-15.995
-15
0.8017
0
183
139
44
Cosine
0.8017
24.0
24
0.9091
0
722
763
66
Cosine
0.9091
-14.015
-14
0.7968
0
484
355
34
Cosine
0.7968
0.0
0
0.9658
0
484
457
34
Cosine
0.9658
2.016
2
0.7098
0
484
544
34
Cosine
0.7098
0.0
0
0.9707
0
484
412
34
Cosine
0.9707
-14.015
-14
0.7955
0
484
282
34
Cosine
0.7955
-14.015
-14
0.7826
0
484
377
34
Cosine
0.7826
-14.016
-14
0.9055
0
335
304
39
Cosine
0.9055
-144.042
-144
0.8695
0
335
300
39
Cosine
0.8695
2.016
2
0.8078
0
209
206
93
Cosine
0.8078
0.0
0
0.9859
0
511
534
2
Cosine
0.9859
0.0
0
0.9954
0
511
452
2
Cosine
0.9954
15.995
15
0.9869
0
511
352
2
Cosine
0.9869
45.058
45
0.9283
0
511
378
2
Cosine
0.9283
2.016
2
0.9817
0
511
400
2
Cosine
0.9817
-11.964
-11
0.9459
0
511
458
2
Cosine
0.9459
2.016
2
0.9945
0
511
463
2
Cosine
0.9945
149.048
149
0.9525
0
511
467
2
Cosine
0.9525
-13.979
-13
0.9519
0
511
503
2
Cosine
0.9519
-130.027
-130
0.7958
0
304
300
39
Cosine
0.7958
-14.015
-14
0.8646
0
229
135
40
Cosine
0.8646
-44.026
-44
0.7613
0
229
154
40
Cosine
0.7613
-16.031
-16
0.7487
0
229
158
40
Cosine
0.7487
15.995
15
0.7022
0
779
784
8
Cosine
0.7022
-70.006
-70
0.7472
0
549
333
8
Cosine
0.7472
-0.0
0
0.9822
0
549
573
8
Cosine
0.9822
0.0
0
0.8589
0
735
634
3
Cosine
0.8589
0.0
0
0.9004
0
735
852
3
Cosine
0.9004
-0.0
0
0.9414
0
735
819
3
Cosine
0.9414
0.0
0
0.9308
0
735
593
3
Cosine
0.9308
-0.0
0
0.8961
0
735
830
3
Cosine
0.8961
0.0
0
0.8646
0
735
613
3
Cosine
0.8646
0.0
0
0.87
0
735
623
3
Cosine
0.87
-15.995
-15
0.8556
0
735
630
3
Cosine
0.8556
0.0
0
0.869
0
735
804
3
Cosine
0.869
-0.0
0
0.9484
0
94
108
44
Cosine
0.9484
-14.016
-14
0.9461
0
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111
44
Cosine
0.9461
15.995
15
0.88
0
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129
44
Cosine
0.88
0.0
0
0.8802
0
744
331
95
Cosine
0.8802
-0.0
0
0.9911
0
508
445
34
Cosine
0.9911
-10.021
-10
0.7545
0
508
544
34
Cosine
0.7545
2.005
2
0.808
0
508
388
34
Cosine
0.808
-15.024
-15
0.7556
0
508
437
34
Cosine
0.7556
-0.0
0
0.956
0
508
399
34
Cosine
0.956
0.0
0
0.9475
0
508
535
34
Cosine
0.9475
0.0
0
0.9644
0
508
351
34
Cosine
0.9644
-0.0
0
0.9902
0
508
386
34
Cosine
0.9902
-28.031
-28
0.938
0
711
813
8
Cosine
0.938
13.979
13
0.8839
0
711
802
8
Cosine
0.8839
50.001
50
0.7398
0
711
656
8
Cosine
0.7398
55.919
55
0.7211
0
711
698
8
Cosine
0.7211
-1.008
-1
0.7775
0
711
700
8
Cosine
0.7775
-0.0
0
0.8694
0
711
701
8
Cosine
0.8694
-28.031
-28
0.9337
0
711
793
8
Cosine
0.9337
-14.051
-14
0.7642
0
711
889
8
Cosine
0.7642
47.984
47
0.7492
0
56
57
59
Cosine
0.7492
54.01
54
0.8678
0
396
336
6
Cosine
0.8678
12.972
12
0.8242
0
396
358
6
Cosine
0.8242
13.979
13
0.9352
0
396
360
6
Cosine
0.9352
2.016
2
0.9451
0
396
364
6
Cosine
0.9451
13.979
13
0.8902
0
396
369
6
Cosine
0.8902
-13.979
-13
0.9096
0
396
408
6
Cosine
0.9096
-42.011
-42
0.7093
0
537
522
8
Cosine
0.7093
-15.994
-15
0.8193
0
537
562
8
Cosine
0.8193
18.01
18
0.8674
0
703
720
3
Cosine
0.8674
34.005
34
0.8783
0
703
824
3
Cosine
0.8783
0.0
0
0.9607
0
703
689
3
Cosine
0.9607
18.011
18
0.8738
0
703
727
3
Cosine
0.8738
18.01
18
0.8695
0
703
725
3
Cosine
0.8695
18.01
18
0.8757
0
703
750
3
Cosine
0.8757
0.0
0
0.9362
0
703
681
3
Cosine
0.9362
18.01
18
0.871
0
703
709
3
Cosine
0.871
0.0
0
0.9019
0
468
460
65
Cosine
0.9019
-2.016
-2
0.7833
0
468
518
65
Cosine
0.7833
-98.146
-98
0.7289
0
165
607
29
Cosine
0.7289
-23.016
-23
0.8118
0
6
3
1
Cosine
0.8118
46.005
46
0.7672
0
214
298
9
Cosine
0.7672
-14.016
-14
0.8174
0
214
225
9
Cosine
0.8174
-0.0
0
0.7735
0
214
240
9
Cosine
0.7735
-27.995
-27
0.8201
0
562
559
8
Cosine
0.8201
-58.005
-58
0.7123
0
562
522
8
Cosine
0.7123
-21.982
-21
0.7152
0
562
563
8
Cosine
0.7152
-23.963
-23
0.7029
0
562
181
8
Cosine
0.7029
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-42
0.7995
0
562
461
8
Cosine
0.7995
15.995
15
0.7469
0
562
524
8
Cosine
0.7469
13.979
13
0.7872
0
562
605
8
Cosine
0.7872
-14.016
-14
0.8895
0
776
810
8
Cosine
0.8895
-28.031
-28
0.9245
0
776
879
8
Cosine
0.9245
-0.001
0
0.9528
0
776
802
8
Cosine
0.9528
-2.015
-2
0.8704
0
776
766
8
Cosine
0.8704
15.995
15
0.8394
0
776
693
8
Cosine
0.8394
13.979
13
0.8328
0
776
701
8
Cosine
0.8328
-4.031
-4
0.8393
0
776
767
8
Cosine
0.8393
-2.006
-2
0.9449
0
776
781
8
Cosine
0.9449
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-167
0.9212
0
776
806
8
Cosine
0.9212
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-28
0.869
0
776
889
8
Cosine
0.869
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-27
0.9447
0
383
425
20
Cosine
0.9447
0.0
0
0.9782
0
383
426
20
Cosine
0.9782
-27.995
-27
0.9357
0
383
393
20
Cosine
0.9357
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-28
0.7695
0
383
422
20
Cosine
0.7695
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-317
0.8631
0
383
440
20
Cosine
0.8631
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-1
0.8146
0
383
418
20
Cosine
0.8146
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-43
0.8838
0
850
841
3
Cosine
0.8838
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-46
0.8798
0
850
849
3
Cosine
0.8798
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-1
0.8856
0
850
897
3
Cosine
0.8856
0.0
0
0.9496
0
850
898
3
Cosine
0.9496
-67.975
-67
0.7205
0
9
21
5
Cosine
0.7205
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-1
0.9057
0
9
13
5
Cosine
0.9057
41.026
41
0.7406
0
9
8
5
Cosine
0.7406
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-5
0.8215
0
9
17
5
Cosine
0.8215
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-23
0.9597
0
9
19
5
Cosine
0.9597
-92.083
-92
0.7973
0
9
175
5
Cosine
0.7973
-76.088
-76
0.785
0
9
177
5
Cosine
0.785
16.934
16
0.7466
0
9
220
5
Cosine
0.7466
68.011
68
0.705
0
82
155
6
Cosine
0.705
-41.974
-41
0.828
0
82
76
6
Cosine
0.828
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-41
0.7046
0
82
81
6
Cosine
0.7046
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-30
0.8746
0
123
126
40
Cosine
0.8746
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-14
0.8836
0
123
243
40
Cosine
0.8836
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-14
0.9702
0
123
186
40
Cosine
0.9702
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-44
0.8737
0
123
242
40
Cosine
0.8737
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-14
0.9784
0
123
161
40
Cosine
0.9784
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-30
0.8646
0
123
163
40
Cosine
0.8646
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-1
0.8921
0
123
124
40
Cosine
0.8921
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-30
0.8854
0
123
134
40
Cosine
0.8854
0.0
0
0.9194
0
123
153
40
Cosine
0.9194
-28.031
-28
0.9234
0
123
227
40
Cosine
0.9234
1.008
1
0.8294
0
870
895
3
Cosine
0.8294
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-14
0.8069
0
412
355
34
Cosine
0.8069
0.0
0
0.9916
0
412
457
34
Cosine
0.9916
2.016
2
0.7031
0
412
544
34
Cosine
0.7031
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-14
0.8008
0
412
282
34
Cosine
0.8008
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-14
0.7905
0
412
377
34
Cosine
0.7905
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-30
0.7803
0
407
443
45
Cosine
0.7803
0.0
0
0.7412
0
407
373
45
Cosine
0.7412
30.01
30
0.7837
0
407
389
45
Cosine
0.7837
-0.0
0
0.8827
0
895
849
3
Cosine
0.8827
14.016
14
0.7713
0
240
225
9
Cosine
0.7713
45.058
45
0.9695
0
490
488
28
Cosine
0.9695
0.0
0
0.9282
0
490
532
28
Cosine
0.9282
17.026
17
0.9727
0
490
489
28
Cosine
0.9727
30.011
30
0.9802
0
490
495
28
Cosine
0.9802
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-97
0.7761
0
490
487
28
Cosine
0.7761
360.158
360
0.7383
0
490
494
28
Cosine
0.7383
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-14
0.8618
0
490
404
28
Cosine
0.8618
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-15
0.8595
0
490
498
28
Cosine
0.8595
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-45
0.9167
0
490
530
28
Cosine
0.9167
360.158
360
0.7369
0
490
531
28
Cosine
0.7369
21.969
21
0.7231
0
629
747
7
Cosine
0.7231
35.949
35
0.7304
0
629
856
7
Cosine
0.7304
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-14
0.863
0
802
810
8
Cosine
0.863
-28.03
-28
0.9244
0
802
879
8
Cosine
0.9244
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-278
0.8179
0
802
837
8
Cosine
0.8179
13.979
13
0.8259
0
802
701
8
Cosine
0.8259
2.006
2
0.9051
0
802
781
8
Cosine
0.9051
-167.912
-167
0.9188
0
802
806
8
Cosine
0.9188
-278.296
-278
0.8219
0
802
859
8
Cosine
0.8219
-28.03
-28
0.9277
0
802
889
8
Cosine
0.9277
-14.016
-14
0.7037
0
527
551
24
Cosine
0.7037
2.016
2
0.7567
0
527
584
24
Cosine
0.7567
0.0
0
0.8944
0
728
733
3
Cosine
0.8944
0.0
0
0.8861
0
728
719
3
Cosine
0.8861
0.0
0
0.9029
0
728
708
3
Cosine
0.9029
-30.01
-30
0.7536
0
443
373
45
Cosine
0.7536
0.0
0
0.8323
0
443
389
45
Cosine
0.8323
2.016
2
0.7294
0
443
401
45
Cosine
0.7294
-2.016
-2
0.7564
0
443
465
45
Cosine
0.7564
13.979
13
0.8329
0
290
177
5
Cosine
0.8329
27.995
27
0.9482
0
426
425
20
Cosine
0.9482
-117.935
-117
0.8092
0
426
385
20
Cosine
0.8092
27.995
27
0.9275
0
426
393
20
Cosine
0.9275
1.003
1
0.8147
0
426
418
20
Cosine
0.8147
28.998
28
0.7734
0
426
422
20
Cosine
0.7734
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-317
0.8535
0
426
440
20
Cosine
0.8535
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-144
0.7798
0
762
688
18
Cosine
0.7798
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-146
0.7766
0
762
758
18
Cosine
0.7766
162.053
162
0.8567
0
762
768
18
Cosine
0.8567
162.053
162
0.9452
0
762
817
18
Cosine
0.9452
375.138
375
0.8529
0
762
826
18
Cosine
0.8529
178.048
178
0.9162
0
762
829
18
Cosine
0.9162
197.09
197
0.7796
0
762
840
18
Cosine
0.7796
30.011
30
0.9442
0
498
488
28
Cosine
0.9442
15.047
15
0.7204
0
498
532
28
Cosine
0.7204
1.979
1
0.8842
0
498
489
28
Cosine
0.8842
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-45
0.9287
0
498
495
28
Cosine
0.9287
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-375
0.7462
0
498
494
28
Cosine
0.7462
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-30
0.8649
0
498
530
28
Cosine
0.8649
-29.063
-29
0.779
0
498
404
28
Cosine
0.779
45.058
45
0.9487
0
872
860
50
Cosine
0.9487
-1.003
-1
0.724
0
872
873
50
Cosine
0.724
45.058
45
0.9626
0
872
871
50
Cosine
0.9626
71.985
71
0.8725
0
68
70
84
Cosine
0.8725
2.015
2
0.7659
0
234
287
38
Cosine
0.7659
18.011
18
0.8996
0
264
265
54
Cosine
0.8996
-29.974
-29
0.8872
0
697
769
26
Cosine
0.8872
-2.016
-2
0.8198
0
697
892
26
Cosine
0.8198
-13.979
-13
0.9149
0
697
825
26
Cosine
0.9149
56.099
56
0.9448
0
697
738
26
Cosine
0.9448
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-27
0.8881
0
697
791
26
Cosine
0.8881
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-27
0.7203
0
697
822
26
Cosine
0.7203
-0.947
0
0.765
0
523
181
8
Cosine
0.765
-49.005
-49
0.9223
0
523
403
8
Cosine
0.9223
-30.011
-30
0.8495
0
523
517
8
Cosine
0.8495
15.995
15
0.9129
0
523
597
8
Cosine
0.9129
-0.0
0
0.8369
0
523
598
8
Cosine
0.8369
0.0
0
0.8907
0
720
815
3
Cosine
0.8907
-1.007
-1
0.8826
0
720
593
3
Cosine
0.8826
0.0
0
0.9888
0
720
709
3
Cosine
0.9888
-0.0
0
0.9676
0
720
725
3
Cosine
0.9676
0.001
0
0.9751
0
720
727
3
Cosine
0.9751
0.0
0
0.9797
0
720
750
3
Cosine
0.9797
15.995
15
0.8952
0
720
824
3
Cosine
0.8952
15.995
15
0.7174
0
603
346
30
Cosine
0.7174
-1.0
-1
0.9245
0
424
427
2
Cosine
0.9245
80.973
80
0.9193
0
424
382
2
Cosine
0.9193
20.114
20
0.9081
0
424
398
2
Cosine
0.9081
-418.193
-418
0.7543
0
342
343
57
Cosine
0.7543
13.98
13
0.8777
0
248
241
60
Cosine
0.8777
176.032
176
0.7526
0
248
195
60
Cosine
0.7526
57.021
57
0.8805
0
411
372
6
Cosine
0.8805
11.964
11
0.8582
0
411
371
6
Cosine
0.8582
-14.016
-14
0.7405
0
411
365
6
Cosine
0.7405
-13.979
-13
0.8699
0
411
416
6
Cosine
0.8699
11.964
11
0.8515
0
411
406
6
Cosine
0.8515
-11.964
-11
0.8584
0
411
501
6
Cosine
0.8584
-9.984
-9
0.7681
0
411
555
6
Cosine
0.7681
-13.979
-13
0.7341
0
320
305
75
Cosine
0.7341
2.005
2
0.7958
0
509
454
81
Cosine
0.7958
2.005
2
0.8088
0
509
381
81
Cosine
0.8088
-1.004
-1
0.7335
0
288
287
38
Cosine
0.7335
72.022
72
0.7418
0
821
810
8
Cosine
0.7418
-250.194
-250
0.779
0
821
517
8
Cosine
0.779
-14.015
-14
0.8705
0
285
232
15
Cosine
0.8705
15.995
15
0.9331
0
285
260
15
Cosine
0.9331
-14.016
-14
0.9271
0
285
274
15
Cosine
0.9271
-14.016
-14
0.9411
0
285
283
15
Cosine
0.9411
14.016
14
0.7392
0
285
301
15
Cosine
0.7392
-14.016
-14
0.8713
0
285
315
15
Cosine
0.8713
0.0
0
0.9558
0
678
661
8
Cosine
0.9558
13.979
13
0.9038
0
678
759
8
Cosine
0.9038
-14.051
-14
0.7452
0
678
862
8
Cosine
0.7452
-28.031
-28
0.8275
0
678
754
8
Cosine
0.8275
13.98
13
0.7229
0
678
784
8
Cosine
0.7229
13.979
13
0.8504
0
678
741
8
Cosine
0.8504
31.989
31
0.7789
0
829
758
18
Cosine
0.7789
-197.09
-197
0.9155
0
829
826
18
Cosine
0.9155
-13.979
-13
0.8463
0
829
692
18
Cosine
0.8463
34.005
34
0.8125
0
829
688
18
Cosine
0.8125
15.995
15
0.903
0
829
768
18
Cosine
0.903
15.995
15
0.9558
0
829
817
18
Cosine
0.9558
-70.078
-70
0.8198
0
829
740
18
Cosine
0.8198
-13.979
-13
0.8258
0
829
696
18
Cosine
0.8258
48.058
48
0.7769
0
403
181
8
Cosine
0.7769
60.058
60
0.8484
0
403
211
8
Cosine
0.8484
-18.995
-18
0.7743
0
403
517
8
Cosine
0.7743
-14.016
-14
0.9464
0
403
522
8
Cosine
0.9464
-33.011
-33
0.8383
0
403
597
8
Cosine
0.8383
-49.006
-49
0.7708
0
403
598
8
Cosine
0.7708
13.979
13
0.9212
0
890
814
8
Cosine
0.9212
13.979
13
0.9134
0
890
794
8
Cosine
0.9134
-28.032
-28
0.91
0
890
775
8
Cosine
0.91
-28.032
-28
0.8982
0
890
801
8
Cosine
0.8982
0.0
0
0.9903
0
890
880
8
Cosine
0.9903
1.006
1
0.7532
0
890
889
8
Cosine
0.7532
0.0
0
0.996
0
646
680
10
Cosine
0.996
0.0
0
0.9081
0
646
643
10
Cosine
0.9081
0.0
0
0.9114
0
646
624
10
Cosine
0.9114
0.0
0
0.9893
0
646
631
10
Cosine
0.9893
0.0
0
0.9633
0
646
640
10
Cosine
0.9633
0.0
0
0.9288
0
646
649
10
Cosine
0.9288
0.0
0
0.9951
0
646
660
10
Cosine
0.9951
0.0
0
0.9964
0
646
667
10
Cosine
0.9964
0.0
0
0.9711
0
646
868
10
Cosine
0.9711
-8.008
-8
0.8424
0
439
442
2
Cosine
0.8424
-276.123
-276
0.8059
0
439
428
2
Cosine
0.8059
-317.126
-317
0.8777
0
439
433
2
Cosine
0.8777
-317.126
-317
0.8466
0
439
392
2
Cosine
0.8466
-46.042
-46
0.877
0
344
332
2
Cosine
0.877
15.995
15
0.8931
0
243
134
40
Cosine
0.8931
-14.016
-14
0.9733
0
243
153
40
Cosine
0.9733
0.0
0
0.9131
0
243
161
40
Cosine
0.9131
15.995
15
0.8874
0
243
163
40
Cosine
0.8874
-0.0
0
0.9216
0
243
186
40
Cosine
0.9216
-14.016
-14
0.8849
0
243
204
40
Cosine
0.8849
30.01
30
0.8742
0
243
219
40
Cosine
0.8742
30.01
30
0.8867
0
243
242
40
Cosine
0.8867
14.016
14
0.8883
0
243
266
40
Cosine
0.8883
15.995
15
0.8316
0
139
111
44
Cosine
0.8316
-14.016
-14
0.8756
0
139
129
44
Cosine
0.8756
-15.023
-15
0.7532
0
437
445
34
Cosine
0.7532
0.0
0
0.8351
0
437
380
34
Cosine
0.8351
15.023
15
0.7519
0
437
386
34
Cosine
0.7519
-80.135
-80
0.8062
0
208
710
36
Cosine
0.8062
-109.17
-109
0.8043
0
208
783
36
Cosine
0.8043
-36.109
-36
0.8145
0
208
713
36
Cosine
0.8145
-168.188
-168
0.8566
0
208
707
36
Cosine
0.8566
-44.026
-44
0.918
0
208
228
36
Cosine
0.918
-88.052
-88
0.9199
0
208
237
36
Cosine
0.9199
-65.143
-65
0.8136
0
208
787
36
Cosine
0.8136
52.017
52
0.8864
0
849
645
3
Cosine
0.8864
-46.006
-46
0.8729
0
849
898
3
Cosine
0.8729
0.0
0
0.8424
0
251
175
5
Cosine
0.8424
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-28
0.7379
0
251
310
5
Cosine
0.7379
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-142
0.7099
0
487
488
28
Cosine
0.7099
30.011
30
0.907
0
487
496
28
Cosine
0.907
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-97
0.7954
0
487
532
28
Cosine
0.7954
0.0
0
0.7624
0
487
533
28
Cosine
0.7624
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-114
0.7206
0
487
489
28
Cosine
0.7206
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-142
0.7325
0
487
530
28
Cosine
0.7325
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-2
0.8364
0
594
615
23
Cosine
0.8364
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-2
0.9818
0
594
606
23
Cosine
0.9818
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0.9157
0
594
731
23
Cosine
0.9157
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0.9172
0
594
788
23
Cosine
0.9172
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0.9667
0
594
757
23
Cosine
0.9667
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0.9699
0
594
789
23
Cosine
0.9699
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21
0.8206
0
594
639
23
Cosine
0.8206
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0.9378
0
594
820
23
Cosine
0.9378
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-30
0.7757
0
232
260
15
Cosine
0.7757
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-44
0.7439
0
232
286
15
Cosine
0.7439
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0.7115
0
538
522
8
Cosine
0.7115
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-15
0.8731
0
538
563
8
Cosine
0.8731
29.003
29
0.7038
0
538
598
8
Cosine
0.7038
0.0
0
0.8204
0
708
733
3
Cosine
0.8204
0.0
0
0.9635
0
708
719
3
Cosine
0.9635
0.0
0
0.9541
0
140
136
19
Cosine
0.9541
18.047
18
0.7573
0
587
552
24
Cosine
0.7573
0.0
0
0.9583
0
853
771
85
Cosine
0.9583
15.047
15
0.7216
0
181
597
8
Cosine
0.7216
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-12
0.7046
0
181
211
8
Cosine
0.7046
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-61
0.7047
0
181
525
8
Cosine
0.7047
34.042
34
0.8463
0
181
522
8
Cosine
0.8463
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-45
0.7226
0
181
563
8
Cosine
0.7226
9.959
9
0.7414
0
159
162
40
Cosine
0.7414
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-28
0.7638
0
159
125
40
Cosine
0.7638
1.012
1
0.7952
0
159
135
40
Cosine
0.7952
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-28
0.8491
0
159
154
40
Cosine
0.8491
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-1
0.9267
0
159
158
40
Cosine
0.9267
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0.7162
0
429
435
12
Cosine
0.7162
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162
0.7761
0
309
256
15
Cosine
0.7761
176.069
176
0.7538
0
309
257
15
Cosine
0.7538
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-14
0.844
0
309
274
15
Cosine
0.844
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-14
0.8605
0
309
283
15
Cosine
0.8605
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15
0.898
0
309
284
15
Cosine
0.898
30.01
30
0.7513
0
309
286
15
Cosine
0.7513
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-14
0.9414
0
309
301
15
Cosine
0.9414
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-14
0.9666
0
309
315
15
Cosine
0.9666
45.058
45
0.8874
0
309
316
15
Cosine
0.8874
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-15
0.9454
0
309
324
15
Cosine
0.9454
-0.0
0
0.8313
0
761
739
67
Cosine
0.8313
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0.7843
0
820
615
23
Cosine
0.7843
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0.9322
0
820
606
23
Cosine
0.9322
3.019
3
0.8882
0
820
731
23
Cosine
0.8882
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-20
0.8903
0
820
788
23
Cosine
0.8903
0.0
0
0.9554
0
820
757
23
Cosine
0.9554
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-21
0.9431
0
820
789
23
Cosine
0.9431
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0.7699
0
820
639
23
Cosine
0.7699
79.957
79
0.8376
0
197
112
35
Cosine
0.8376
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-30
0.764
0
125
135
40
Cosine
0.764
0.0
0
0.8611
0
125
154
40
Cosine
0.8611
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-27
0.8381
0
125
158
40
Cosine
0.8381
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0
0.9366
0
381
454
81
Cosine
0.9366
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-14
0.961
0
461
559
8
Cosine
0.961
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-28
0.7617
0
461
605
8
Cosine
0.7617
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-58
0.7345
0
461
524
8
Cosine
0.7345
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-45
0.9108
0
376
375
86
Cosine
0.9108
13.98
13
0.7711
0
784
661
8
Cosine
0.7711
0.001
0
0.8153
0
784
759
8
Cosine
0.8153
0.001
0
0.8226
0
784
741
8
Cosine
0.8226
2.015
2
0.7039
0
784
785
8
Cosine
0.7039
0.0
0
0.8138
0
675
670
4
Cosine
0.8138
181.001
181
0.7712
0
675
536
4
Cosine
0.7712
0.0
0
0.8168
0
675
684
4
Cosine
0.8168
0.0
0
0.9906
0
631
680
10
Cosine
0.9906
0.0
0
0.9387
0
631
643
10
Cosine
0.9387
0.0
0
0.967
0
631
868
10
Cosine
0.967
0.0
0
0.9428
0
631
624
10
Cosine
0.9428
0.0
0
0.9402
0
631
649
10
Cosine
0.9402
0.0
0
0.9835
0
631
660
10
Cosine
0.9835
0.0
0
0.9803
0
631
640
10
Cosine
0.9803
0.0
0
0.9892
0
631
667
10
Cosine
0.9892
13.979
13
0.9262
0
755
861
63
Cosine
0.9262
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-95
0.7535
0
22
21
5
Cosine
0.7535
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-18
0.8424
0
22
23
5
Cosine
0.8424
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-200
0.8862
0
664
844
3
Cosine
0.8862
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-26
0.9243
0
664
683
3
Cosine
0.9243
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-8
0.927
0
664
706
3
Cosine
0.927
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-40
0.887
0
664
609
3
Cosine
0.887
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-18
0.9141
0
664
663
3
Cosine
0.9141
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-8
0.9266
0
664
679
3
Cosine
0.9266
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-25
0.8856
0
664
682
3
Cosine
0.8856
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-34
0.886
0
664
695
3
Cosine
0.886
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-26
0.9193
0
664
716
3
Cosine
0.9193
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-48
0.946
0
664
730
3
Cosine
0.946
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-61
0.8745
0
316
324
15
Cosine
0.8745
31.042
31
0.9001
0
316
301
15
Cosine
0.9001
59.074
59
0.8854
0
316
315
15
Cosine
0.8854
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-10
0.7363
0
535
572
34
Cosine
0.7363
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0
0.9455
0
535
445
34
Cosine
0.9455
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-10
0.7374
0
535
544
34
Cosine
0.7374
2.005
2
0.7906
0
535
388
34
Cosine
0.7906
0.0
0
0.9419
0
535
399
34
Cosine
0.9419
0.0
0
0.9431
0
535
351
34
Cosine
0.9431
0.0
0
0.9456
0
535
386
34
Cosine
0.9456
13.979
13
0.9028
0
673
746
7
Cosine
0.9028
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-28
0.8522
0
673
747
7
Cosine
0.8522
107.932
107
0.8821
0
561
442
2
Cosine
0.8821
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-146
0.8402
0
561
293
2
Cosine
0.8402
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-168
0.899
0
561
356
2
Cosine
0.899
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-270
0.9281
0
561
398
2
Cosine
0.9281
45.058
45
0.9113
0
561
505
2
Cosine
0.9113
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0
0.9367
0
621
625
14
Cosine
0.9367
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-72
0.7082
0
621
644
14
Cosine
0.7082
97.053
97
0.8629
0
512
510
17
Cosine
0.8629
60.021
60
0.7256
0
545
529
4
Cosine
0.7256
60.021
60
0.7404
0
545
492
4
Cosine
0.7404
30.01
30
0.8903
0
545
497
4
Cosine
0.8903
0.0
0
0.9316
0
823
858
8
Cosine
0.9316
-0.0
0
0.9233
0
823
867
8
Cosine
0.9233
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-278
0.7524
0
823
775
8
Cosine
0.7524
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-1
0.7884
0
823
837
8
Cosine
0.7884
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-278
0.7472
0
823
801
8
Cosine
0.7472
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0
0.9454
0
823
836
8
Cosine
0.9454
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-1
0.7827
0
823
859
8
Cosine
0.7827
0.0
0
0.9891
0
865
480
24
Cosine
0.9891
16.031
16
0.7892
0
865
410
24
Cosine
0.7892
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-30
0.771
0
865
476
24
Cosine
0.771
18.01
18
0.8683
0
865
477
24
Cosine
0.8683
394.163
394
0.9076
0
865
479
24
Cosine
0.9076
-2.016
-2
0.7821
0
865
528
24
Cosine
0.7821
18.01
18
0.9156
0
865
854
24
Cosine
0.9156
0.0
0
0.9906
0
865
855
24
Cosine
0.9906
18.01
18
0.9321
0
865
864
24
Cosine
0.9321
-0.0
0
0.9894
0
865
876
24
Cosine
0.9894
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-10
0.7502
0
351
572
34
Cosine
0.7502
0.0
0
0.963
0
351
445
34
Cosine
0.963
-10.021
-10
0.7578
0
351
544
34
Cosine
0.7578
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-2
0.8043
0
351
388
34
Cosine
0.8043
0.0
0
0.9642
0
351
399
34
Cosine
0.9642
0.0
0
0.9648
0
351
386
34
Cosine
0.9648
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-13
0.7777
0
450
394
6
Cosine
0.7777
0.0
0
0.992
0
386
445
34
Cosine
0.992
-10.021
-10
0.7503
0
386
544
34
Cosine
0.7503
-2.005
-2
0.7975
0
386
388
34
Cosine
0.7975
0.0
0
0.9554
0
386
399
34
Cosine
0.9554
-86.073
-86
0.9127
0
738
769
26
Cosine
0.9127
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-70
0.9248
0
738
825
26
Cosine
0.9248
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-84
0.9152
0
738
791
26
Cosine
0.9152
-84.057
-84
0.7407
0
738
822
26
Cosine
0.7407
40.031
40
0.8652
0
336
360
6
Cosine
0.8652
51.995
51
0.8937
0
336
364
6
Cosine
0.8937
40.031
40
0.8573
0
336
408
6
Cosine
0.8573
40.031
40
0.8155
0
336
369
6
Cosine
0.8155
30.01
30
0.9185
0
336
337
6
Cosine
0.9185
41.039
41
0.7751
0
336
358
6
Cosine
0.7751
132.042
132
0.8594
0
249
250
37
Cosine
0.8594
15.996
15
0.9659
0
249
231
37
Cosine
0.9659
-30.011
-30
0.9375
0
249
258
37
Cosine
0.9375
150.073
150
0.785
0
249
276
37
Cosine
0.785
18.011
18
0.8251
0
8
19
5
Cosine
0.8251
-77.96
-77
0.7414
0
8
26
5
Cosine
0.7414
0.0
0
0.8408
0
564
551
24
Cosine
0.8408
-117.935
-117
0.8283
0
564
576
24
Cosine
0.8283
-120.021
-120
0.7084
0
221
79
31
Cosine
0.7084
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-152
0.9111
0
730
844
3
Cosine
0.9111
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-22
0.9509
0
730
683
3
Cosine
0.9509
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-40
0.9267
0
730
706
3
Cosine
0.9267
-22.021
-22
0.9287
0
730
716
3
Cosine
0.9287
-88.068
-88
0.8878
0
730
609
3
Cosine
0.8878
-66.047
-66
0.9366
0
730
663
3
Cosine
0.9366
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-40
0.9326
0
730
679
3
Cosine
0.9326
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-152
0.9114
0
730
894
3
Cosine
0.9114
0.0
0
0.9435
0
881
888
8
Cosine
0.9435
13.979
13
0.9215
0
881
795
8
Cosine
0.9215
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-14
0.9017
0
130
185
40
Cosine
0.9017
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-14
0.9103
0
130
133
40
Cosine
0.9103
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-14
0.9464
0
130
202
40
Cosine
0.9464
-14.016
-14
0.9283
0
130
270
40
Cosine
0.9283
235.533
235
0.8247
0
442
453
2
Cosine
0.8247
62.874
62
0.8343
0
442
505
2
Cosine
0.8343
43.99
43
0.7321
0
559
524
8
Cosine
0.7321
-14.016
-14
0.7876
0
559
605
8
Cosine
0.7876
-361.172
-361
0.8044
0
341
340
57
Cosine
0.8044
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-114
0.7084
0
341
343
57
Cosine
0.7084
-17.027
-17
0.8747
0
278
279
9
Cosine
0.8747
-59.073
-59
0.7898
0
488
404
28
Cosine
0.7898
28.031
28
0.989
0
488
489
28
Cosine
0.989
405.215
405
0.702
0
488
494
28
Cosine
0.702
75.068
75
0.8721
0
488
495
28
Cosine
0.8721
-0.0
0
0.9163
0
488
530
28
Cosine
0.9163
45.058
45
0.8902
0
488
532
28
Cosine
0.8902
-0.0
0
0.9845
0
385
434
20
Cosine
0.9845
-28.031
-28
0.8826
0
723
807
46
Cosine
0.8826
0.0
0
0.9426
0
266
196
40
Cosine
0.9426
0.0
0
0.9243
0
266
204
40
Cosine
0.9243
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-14
0.9291
0
266
185
40
Cosine
0.9291
-14.016
-14
0.904
0
266
133
40
Cosine
0.904
65.941
65
0.8195
0
266
200
40
Cosine
0.8195
-14.016
-14
0.9164
0
266
202
40
Cosine
0.9164
14.016
14
0.9556
0
266
270
40
Cosine
0.9556
0.0
0
0.95
0
627
619
14
Cosine
0.95
-42.047
-42
0.8538
0
627
620
14
Cosine
0.8538
-0.0
0
0.9162
0
392
433
2
Cosine
0.9162
-17.027
-17
0.9128
0
49
45
39
Cosine
0.9128
175.058
175
0.8304
0
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226
39
Cosine
0.8304
162.053
162
0.8629
0
49
59
39
Cosine
0.8629
179.08
179
0.8343
0
49
52
39
Cosine
0.8343
197.09
197
0.7999
0
49
53
39
Cosine
0.7999
-35.037
-35
0.8149
0
49
44
39
Cosine
0.8149
190.069
190
0.7483
0
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117
39
Cosine
0.7483
-28.031
-28
0.9674
0
878
883
32
Cosine
0.9674
-17.026
-17
0.9346
0
878
877
32
Cosine
0.9346
-17.001
-17
0.8991
0
894
896
3
Cosine
0.8991
0.0
0
0.9776
0
894
844
3
Cosine
0.9776
-174.141
-174
0.9226
0
894
683
3
Cosine
0.9226
17.002
17
0.8882
0
894
845
3
Cosine
0.8882
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-192
0.9174
0
894
679
3
Cosine
0.9174
1.007
1
0.9279
0
894
841
3
Cosine
0.9279
15.995
15
0.8979
0
894
843
3
Cosine
0.8979
17.003
17
0.8923
0
894
729
3
Cosine
0.8923
35.013
35
0.8882
0
894
694
3
Cosine
0.8882
-0.0
0
0.9828
0
95
105
87
Cosine
0.9828
0.0
0
0.7513
0
644
651
14
Cosine
0.7513
0.0
0
0.7878
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644
633
14
Cosine
0.7878
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0.8159
0
732
591
18
Cosine
0.8159
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0.783
0
732
612
18
Cosine
0.783
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0.9101
0
679
844
3
Cosine
0.9101
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0.9713
0
679
683
3
Cosine
0.9713
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0
0.9659
0
679
706
3
Cosine
0.9659
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0.9309
0
679
716
3
Cosine
0.9309
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0.908
0
679
609
3
Cosine
0.908
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-26
0.928
0
679
663
3
Cosine
0.928
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0.8975
0
679
682
3
Cosine
0.8975
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-14
0.8963
0
219
126
40
Cosine
0.8963
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-30
0.9312
0
219
186
40
Cosine
0.9312
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-30
0.9312
0
219
161
40
Cosine
0.9312
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-14
0.9688
0
219
134
40
Cosine
0.9688
79.973
79
0.9063
0
427
382
2
Cosine
0.9063
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-45
0.8349
0
677
669
11
Cosine
0.8349
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-45
0.9045
0
677
676
11
Cosine
0.9045
0.0
0
0.7922
0
677
672
11
Cosine
0.7922
2.016
2
0.8428
0
504
355
34
Cosine
0.8428
0.0
0
0.9948
0
504
459
34
Cosine
0.9948
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2
0.8346
0
504
282
34
Cosine
0.8346
2.016
2
0.8368
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504
377
34
Cosine
0.8368
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2
0.7265
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504
473
34
Cosine
0.7265
0.0
0
0.8792
0
348
574
24
Cosine
0.8792
0.0
0
0.8768
0
348
550
24
Cosine
0.8768
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2
0.9
0
348
244
24
Cosine
0.9
16.031
16
0.8082
0
348
327
24
Cosine
0.8082
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-2
0.8583
0
348
414
24
Cosine
0.8583
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0.7778
0
348
520
24
Cosine
0.7778
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0.7715
0
348
546
24
Cosine
0.7715
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0.7647
0
348
552
24
Cosine
0.7647
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0.7756
0
348
575
24
Cosine
0.7756
71.985
71
0.7618
0
78
77
73
Cosine
0.7618
43.042
43
0.9431
0
416
372
6
Cosine
0.9431
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-2
0.9862
0
416
371
6
Cosine
0.9862
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-2
0.9819
0
416
406
6
Cosine
0.9819
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2
0.9754
0
416
501
6
Cosine
0.9754
0.0
0
0.94
0
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831
3
Cosine
0.94
24.0
24
0.96
0
639
615
23
Cosine
0.96
24.0
24
0.8168
0
639
606
23
Cosine
0.8168
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0.7439
0
639
731
23
Cosine
0.7439
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0.7362
0
639
788
23
Cosine
0.7362
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0.7816
0
639
757
23
Cosine
0.7816
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0.7838
0
639
789
23
Cosine
0.7838
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0.8175
0
639
46
23
Cosine
0.8175
18.011
18
0.9191
0
478
473
34
Cosine
0.9191
30.959
30
0.8005
0
317
256
15
Cosine
0.8005
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115
0.7137
0
317
324
15
Cosine
0.7137
44.975
44
0.8467
0
317
257
15
Cosine
0.8467
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28
0.7872
0
317
294
15
Cosine
0.7872
226.136
226
0.9327
0
317
314
15
Cosine
0.9327
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0.745
0
317
315
15
Cosine
0.745
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-28
0.7789
0
597
363
8
Cosine
0.7789
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-14
0.972
0
597
517
8
Cosine
0.972
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-18
0.8101
0
597
522
8
Cosine
0.8101
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-15
0.9041
0
597
598
8
Cosine
0.9041
317.115
317
0.7482
0
475
483
25
Cosine
0.7482
0.0
0
0.8968
0
326
543
52
Cosine
0.8968
0.0
0
0.8022
0
326
567
52
Cosine
0.8022
3.011
3
0.9156
0
152
365
6
Cosine
0.9156
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-78
0.9655
0
152
339
6
Cosine
0.9655
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-48
0.8834
0
152
337
6
Cosine
0.8834
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-14
0.8688
0
152
192
6
Cosine
0.8688
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-94
0.8665
0
152
239
6
Cosine
0.8665
162.053
162
0.7152
0
47
60
13
Cosine
0.7152
0.0
0
0.927
0
874
896
3
Cosine
0.927
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-1
0.867
0
874
833
3
Cosine
0.867
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0
0.9162
0
874
824
3
Cosine
0.9162
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-1
0.8656
0
874
630
3
Cosine
0.8656
0.0
0
0.9188
0
874
845
3
Cosine
0.9188
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0
0.9216
0
798
792
18
Cosine
0.9216
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0.7816
0
798
740
18
Cosine
0.7816
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15
0.7912
0
798
838
18
Cosine
0.7912
17.027
17
0.8095
0
192
365
6
Cosine
0.8095
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-64
0.8572
0
192
339
6
Cosine
0.8572
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0.7614
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192
337
6
Cosine
0.7614
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0.7565
0
192
239
6
Cosine
0.7565
2.016
2
0.8973
0
791
769
26
Cosine
0.8973
13.979
13
0.8896
0
791
825
26
Cosine
0.8896
-0.0
0
0.7442
0
791
822
26
Cosine
0.7442
179.079
179
0.7126
0
269
268
53
Cosine
0.7126
8.005
8
0.8846
0
695
716
3
Cosine
0.8846
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-74
0.8589
0
695
609
3
Cosine
0.8589
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-9
0.8598
0
695
682
3
Cosine
0.8598
46.005
46
0.7636
0
114
142
41
Cosine
0.7636
36.99
36
0.8017
0
114
143
41
Cosine
0.8017
98.917
98
0.838
0
114
150
41
Cosine
0.838
116.928
116
0.8604
0
114
146
41
Cosine
0.8604
81.891
81
0.8598
0
114
128
41
Cosine
0.8598
0.0
0
0.9547
0
114
144
41
Cosine
0.9547
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0.7941
0
114
145
41
Cosine
0.7941
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0.8504
0
114
149
41
Cosine
0.8504
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-14
0.9486
0
231
258
37
Cosine
0.9486
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2
0.9295
0
414
574
24
Cosine
0.9295
2.016
2
0.9262
0
414
550
24
Cosine
0.9262
18.01
18
0.8169
0
414
246
24
Cosine
0.8169
215.1
215
0.7115
0
414
245
24
Cosine
0.7115
14.016
14
0.8515
0
414
327
24
Cosine
0.8515
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0
0.9114
0
414
244
24
Cosine
0.9114
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-14
0.9034
0
414
520
24
Cosine
0.9034
15.995
15
0.7682
0
618
577
61
Cosine
0.7682
388.152
388
0.7987
0
546
574
24
Cosine
0.7987
388.152
388
0.7999
0
546
550
24
Cosine
0.7999
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0
0.9887
0
546
575
24
Cosine
0.9887
370.142
370
0.7711
0
546
552
24
Cosine
0.7711
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-1
0.8854
0
360
358
6
Cosine
0.8854
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11
0.9152
0
360
364
6
Cosine
0.9152
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0
0.9356
0
360
369
6
Cosine
0.9356
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0
0.9706
0
360
408
6
Cosine
0.9706
30.011
30
0.8616
0
135
154
40
Cosine
0.8616
2.016
2
0.8538
0
135
158
40
Cosine
0.8538
45.058
45
0.9281
0
406
372
6
Cosine
0.9281
0.0
0
0.9959
0
406
371
6
Cosine
0.9959
0.0
0
0.9633
0
406
501
6
Cosine
0.9633
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45
0.9265
0
501
372
6
Cosine
0.9265
0.0
0
0.9677
0
501
371
6
Cosine
0.9677
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15
0.8833
0
129
108
44
Cosine
0.8833
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-92
0.7731
0
104
102
51
Cosine
0.7731
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-310
0.8477
0
149
144
41
Cosine
0.8477
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-15
0.8426
0
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74
6
Cosine
0.8426
0.0
0
0.7781
0
76
81
6
Cosine
0.7781
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-10
0.7607
0
572
399
34
Cosine
0.7607
0.0
0
0.9144
0
572
544
34
Cosine
0.9144
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0.8097
0
757
615
23
Cosine
0.8097
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0.9757
0
757
606
23
Cosine
0.9757
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3
0.9162
0
757
731
23
Cosine
0.9162
20.981
20
0.93
0
757
788
23
Cosine
0.93
21.984
21
0.9779
0
757
789
23
Cosine
0.9779
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-14
0.8927
0
363
517
8
Cosine
0.8927
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-44
0.7878
0
363
598
8
Cosine
0.7878
96.984
96
0.723
0
187
200
40
Cosine
0.723
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-1
0.8249
0
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21
5
Cosine
0.8249
0.0
0
0.9143
0
680
624
10
Cosine
0.9143
0.0
0
0.9658
0
680
640
10
Cosine
0.9658
0.0
0
0.9123
0
680
643
10
Cosine
0.9123
0.0
0
0.9285
0
680
649
10
Cosine
0.9285
0.0
0
0.9955
0
680
660
10
Cosine
0.9955
0.0
0
0.997
0
680
667
10
Cosine
0.997
0.0
0
0.9724
0
680
868
10
Cosine
0.9724
10.956
10
0.8124
0
358
364
6
Cosine
0.8124
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-1
0.8691
0
358
408
6
Cosine
0.8691
-1.008
-1
0.8489
0
358
369
6
Cosine
0.8489
-2.016
-2
0.7728
0
465
389
45
Cosine
0.7728
319.142
319
0.7276
0
465
464
45
Cosine
0.7276
-0.0
0
0.9481
0
617
590
18
Cosine
0.9481
341.132
341
0.8025
0
617
591
18
Cosine
0.8025
-0.0
0
0.939
0
617
608
18
Cosine
0.939
179.08
179
0.8641
0
617
612
18
Cosine
0.8641
179.08
179
0.8859
0
617
616
18
Cosine
0.8859
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-258
0.784
0
617
826
18
Cosine
0.784
-54.083
-54
0.7655
0
704
790
18
Cosine
0.7655
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-128
0.7406
0
704
642
18
Cosine
0.7406
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-184
0.8417
0
704
604
18
Cosine
0.8417
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-184
0.7061
0
704
614
18
Cosine
0.7061
24.0
24
0.9009
0
704
736
18
Cosine
0.9009
42.047
42
0.823
0
620
619
14
Cosine
0.823
13.979
13
0.9039
0
759
661
8
Cosine
0.9039
-0.0
0
0.9668
0
759
741
8
Cosine
0.9668
-28.03
-28
0.8476
0
759
862
8
Cosine
0.8476
0.502
0
0.8497
0
449
432
79
Cosine
0.8497
-158.563
-158
0.9378
0
449
446
79
Cosine
0.9378
-14.016
-14
0.8572
0
160
225
9
Cosine
0.8572
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-113
0.7101
0
21
23
5
Cosine
0.7101
79.938
79
0.9079
0
146
143
41
Cosine
0.9079
-18.01
-18
0.9563
0
146
150
41
Cosine
0.9563
35.037
35
0.9728
0
146
128
41
Cosine
0.9728
116.928
116
0.8463
0
146
144
41
Cosine
0.8463
418.002
418
0.8765
0
146
145
41
Cosine
0.8765
0.0
0
0.8733
0
702
666
68
Cosine
0.8733
0.0
0
0.966
0
608
590
18
Cosine
0.966
-258.199
-258
0.8036
0
608
826
18
Cosine
0.8036
-179.08
-179
0.8974
0
608
616
18
Cosine
0.8974
341.132
341
0.8481
0
608
591
18
Cosine
0.8481
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-179
0.9185
0
608
612
18
Cosine
0.9185
28.979
28
0.8217
0
753
635
58
Cosine
0.8217
-30.047
-30
0.7742
0
753
654
58
Cosine
0.7742
-2.016
-2
0.7904
0
753
721
58
Cosine
0.7904
0.0
0
0.9363
0
655
674
3
Cosine
0.9363
-2.016
-2
0.8522
0
655
469
3
Cosine
0.8522
0.0
0
0.9877
0
655
658
3
Cosine
0.9877
0.0
0
0.988
0
855
480
24
Cosine
0.988
394.163
394
0.9074
0
855
479
24
Cosine
0.9074
16.031
16
0.7918
0
855
410
24
Cosine
0.7918
-30.01
-30
0.7673
0
855
476
24
Cosine
0.7673
18.01
18
0.874
0
855
477
24
Cosine
0.874
-2.016
-2
0.7787
0
855
528
24
Cosine
0.7787
18.01
18
0.916
0
855
854
24
Cosine
0.916
-18.01
-18
0.9326
0
855
864
24
Cosine
0.9326
-0.0
0
0.9884
0
855
876
24
Cosine
0.9884
-46.005
-46
0.7702
0
142
144
41
Cosine
0.7702
13.98
13
0.8465
0
793
879
8
Cosine
0.8465
0.0
0
0.9365
0
793
813
8
Cosine
0.9365
-46.042
-46
0.7793
0
793
799
8
Cosine
0.7793
-28.031
-28
0.9074
0
793
701
8
Cosine
0.9074
-28.032
-28
0.776
0
793
785
8
Cosine
0.776
21.97
21
0.8118
0
793
656
8
Cosine
0.8118
15.995
15
0.7913
0
793
887
8
Cosine
0.7913
13.98
13
0.8761
0
793
889
8
Cosine
0.8761
0.0
0
0.7999
0
291
173
42
Cosine
0.7999
-12.0
-12
0.7205
0
592
578
70
Cosine
0.7205
15.995
15
0.9062
0
186
126
40
Cosine
0.9062
15.995
15
0.958
0
186
134
40
Cosine
0.958
-14.016
-14
0.9237
0
186
153
40
Cosine
0.9237
0.0
0
0.9878
0
186
161
40
Cosine
0.9878
15.995
15
0.923
0
186
163
40
Cosine
0.923
-14.016
-14
0.9362
0
186
227
40
Cosine
0.9362
-30.01
-30
0.9248
0
186
242
40
Cosine
0.9248
0.0
0
0.9065
0
667
643
10
Cosine
0.9065
0.0
0
0.9724
0
667
868
10
Cosine
0.9724
0.0
0
0.9096
0
667
624
10
Cosine
0.9096
0.0
0
0.9287
0
667
649
10
Cosine
0.9287
0.0
0
0.9961
0
667
660
10
Cosine
0.9961
0.0
0
0.9637
0
667
640
10
Cosine
0.9637
180.063
180
0.8061
0
53
45
39
Cosine
0.8061
-22.032
-22
0.8727
0
53
226
39
Cosine
0.8727
-35.037
-35
0.8468
0
53
59
39
Cosine
0.8468
-63.047
-63
0.7067
0
53
300
39
Cosine
0.7067
18.01
18
0.9069
0
53
52
39
Cosine
0.9069
162.053
162
0.7501
0
53
44
39
Cosine
0.7501
-7.021
-7
0.8081
0
53
117
39
Cosine
0.8081
6.958
6
0.7182
0
53
131
39
Cosine
0.7182
-23.016
-23
0.8781
0
14
13
5
Cosine
0.8781
1.998
1
0.959
0
14
19
5
Cosine
0.959
17.003
17
0.7028
0
774
760
8
Cosine
0.7028
15.995
15
0.7229
0
774
701
8
Cosine
0.7229
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-2
0.7128
0
389
401
45
Cosine
0.7128
0.0
0
0.9095
0
649
643
10
Cosine
0.9095
0.0
0
0.9005
0
649
868
10
Cosine
0.9005
0.0
0
0.929
0
649
624
10
Cosine
0.929
0.0
0
0.9339
0
649
640
10
Cosine
0.9339
0.0
0
0.9135
0
649
660
10
Cosine
0.9135
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-36
0.806
0
710
228
36
Cosine
0.806
7.917
7
0.7963
0
710
237
36
Cosine
0.7963
88.053
88
0.8536
0
710
707
36
Cosine
0.8536
44.026
44
0.8935
0
710
713
36
Cosine
0.8935
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-29
0.7186
0
710
783
36
Cosine
0.7186
14.992
14
0.7541
0
710
787
36
Cosine
0.7541
0.0
0
0.8833
0
709
815
3
Cosine
0.8833
15.995
15
0.8884
0
709
824
3
Cosine
0.8884
0.001
0
0.9722
0
709
727
3
Cosine
0.9722
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-1
0.8775
0
709
593
3
Cosine
0.8775
0.0
0
0.9667
0
709
725
3
Cosine
0.9667
0.001
0
0.9765
0
709
750
3
Cosine
0.9765
46.042
46
0.8491
0
211
522
8
Cosine
0.8491
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-49
0.774
0
211
525
8
Cosine
0.774
-45.057
-45
0.9229
0
877
883
32
Cosine
0.9229
0.0
0
0.9282
0
113
147
78
Cosine
0.9282
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-356
0.8116
0
113
148
78
Cosine
0.8116
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0.8378
0
46
615
23
Cosine
0.8378
0.0
0
0.9768
0
641
626
100
Cosine
0.9768
1.006
1
0.8812
0
898
897
3
Cosine
0.8812
0.0
0
0.8919
0
676
669
11
Cosine
0.8919
45.058
45
0.7424
0
676
672
11
Cosine
0.7424
0.0
0
0.7142
0
676
686
11
Cosine
0.7142
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-2
0.8749
0
460
518
65
Cosine
0.8749
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-34
0.7489
0
522
598
8
Cosine
0.7489
0.0
0
0.7983
0
719
733
3
Cosine
0.7983
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-29
0.8533
0
847
662
3
Cosine
0.8533
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-1
0.8564
0
847
848
3
Cosine
0.8564
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-59
0.7102
0
605
333
8
Cosine
0.7102
29.974
29
0.8627
0
605
524
8
Cosine
0.8627
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-28
0.7607
0
131
226
39
Cosine
0.7607
41.995
41
0.7624
0
131
59
39
Cosine
0.7624
13.979
13
0.7347
0
131
117
39
Cosine
0.7347
0.0
0
0.9533
0
634
613
3
Cosine
0.9533
0.0
0
0.9571
0
634
623
3
Cosine
0.9571
0.0
0
0.9572
0
634
804
3
Cosine
0.9572
-0.0
0
0.9183
0
634
819
3
Cosine
0.9183
0.0
0
0.9037
0
634
830
3
Cosine
0.9037
165.128
165
0.8025
0
634
831
3
Cosine
0.8025
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-1
0.8267
0
634
851
3
Cosine
0.8267
0.0
0
0.9563
0
634
852
3
Cosine
0.9563
181.001
181
0.7502
0
684
507
4
Cosine
0.7502
0.0
0
0.8676
0
684
670
4
Cosine
0.8676
181.001
181
0.7994
0
684
536
4
Cosine
0.7994
158.032
158
0.809
0
226
45
39
Cosine
0.809
-4.021
-4
0.9013
0
226
52
39
Cosine
0.9013
13.005
13
0.8831
0
226
59
39
Cosine
0.8831
-15.01
-15
0.8681
0
226
117
39
Cosine
0.8681
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-41
0.7785
0
226
300
39
Cosine
0.7785
0.0
0
0.9674
0
696
692
18
Cosine
0.9674
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0.8174
0
696
616
18
Cosine
0.8174
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-29
0.8317
0
696
768
18
Cosine
0.8317
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-29
0.8337
0
696
817
18
Cosine
0.8337
56.099
56
0.8685
0
696
740
18
Cosine
0.8685
-100.177
-100
0.8073
0
696
591
18
Cosine
0.8073
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0.8448
0
696
612
18
Cosine
0.8448
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-11
0.8132
0
696
838
18
Cosine
0.8132
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-2
0.9128
0
696
891
18
Cosine
0.9128
-278.297
-278
0.7989
0
801
858
8
Cosine
0.7989
-278.297
-278
0.7926
0
801
867
8
Cosine
0.7926
0.0
0
0.9693
0
801
775
8
Cosine
0.9693
13.979
13
0.9
0
801
700
8
Cosine
0.9
-278.297
-278
0.785
0
801
836
8
Cosine
0.785
-28.032
-28
0.8969
0
801
880
8
Cosine
0.8969
0.0
0
0.8903
0
815
725
3
Cosine
0.8903
-0.001
0
0.9048
0
815
727
3
Cosine
0.9048
-0.0
0
0.9064
0
815
750
3
Cosine
0.9064
-0.0
0
0.9207
0
815
803
3
Cosine
0.9207
15.995
15
0.9101
0
815
824
3
Cosine
0.9101
0.002
0
0.8908
0
815
851
3
Cosine
0.8908
0.066
0
0.7286
0
647
752
82
Cosine
0.7286
17.026
17
0.8903
0
489
532
28
Cosine
0.8903
-31.042
-31
0.7932
0
489
404
28
Cosine
0.7932
377.184
377
0.7145
0
489
494
28
Cosine
0.7145
47.037
47
0.8735
0
489
495
28
Cosine
0.8735
-28.031
-28
0.9132
0
489
530
28
Cosine
0.9132
377.184
377
0.7059
0
489
531
28
Cosine
0.7059
-192.152
-192
0.8893
0
706
844
3
Cosine
0.8893
18.01
18
0.9526
0
706
683
3
Cosine
0.9526
-48.036
-48
0.929
0
706
609
3
Cosine
0.929
-26.016
-26
0.9338
0
706
663
3
Cosine
0.9338
17.003
17
0.8779
0
706
682
3
Cosine
0.8779
-18.01
-18
0.9418
0
706
716
3
Cosine
0.9418
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-14
0.9101
0
133
196
40
Cosine
0.9101
-14.016
-14
0.9173
0
133
204
40
Cosine
0.9173
0.0
0
0.9274
0
133
185
40
Cosine
0.9274
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-14
0.8383
0
133
153
40
Cosine
0.8383
148.037
148
0.7004
0
328
245
24
Cosine
0.7004
-53.048
-53
0.8102
0
328
327
24
Cosine
0.8102
35.037
35
0.921
0
328
329
24
Cosine
0.921
-28.031
-28
0.9462
0
328
330
24
Cosine
0.9462
53.048
53
0.7429
0
328
520
24
Cosine
0.7429
45.058
45
0.9185
0
884
886
64
Cosine
0.9185
330.147
330
0.7365
0
531
495
28
Cosine
0.7365
-0.0
0
0.8187
0
531
494
28
Cosine
0.8187
6.047
6
0.7102
0
886
797
64
Cosine
0.7102
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-1
0.8081
0
859
858
8
Cosine
0.8081
1.007
1
0.8156
0
859
867
8
Cosine
0.8156
0.0
0
0.989
0
859
837
8
Cosine
0.989
-1.007
-1
0.8141
0
859
836
8
Cosine
0.8141
-110.384
-110
0.8333
0
859
806
8
Cosine
0.8333
21.97
21
0.8446
0
656
813
8
Cosine
0.8446
181.001
181
0.7098
0
670
507
4
Cosine
0.7098
181.001
181
0.7639
0
670
536
4
Cosine
0.7639
15.995
15
0.8154
0
768
758
18
Cosine
0.8154
-29.974
-29
0.8468
0
768
692
18
Cosine
0.8468
18.01
18
0.9005
0
768
688
18
Cosine
0.9005
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-292
0.8024
0
768
612
18
Cosine
0.8024
-0.0
0
0.9033
0
768
817
18
Cosine
0.9033
18.01
18
0.8598
0
768
838
18
Cosine
0.8598
35.037
35
0.8155
0
768
840
18
Cosine
0.8155
44.055
44
0.7488
0
873
860
50
Cosine
0.7488
44.055
44
0.752
0
873
871
50
Cosine
0.752
-187.029
-187
0.8983
0
438
430
56
Cosine
0.8983
15.995
15
0.9897
0
534
352
2
Cosine
0.9897
45.058
45
0.9298
0
534
378
2
Cosine
0.9298
2.016
2
0.9884
0
534
400
2
Cosine
0.9884
0.0
0
0.9843
0
534
452
2
Cosine
0.9843
-11.964
-11
0.9485
0
534
458
2
Cosine
0.9485
2.016
2
0.984
0
534
463
2
Cosine
0.984
149.048
149
0.9509
0
534
467
2
Cosine
0.9509
-13.979
-13
0.9487
0
534
503
2
Cosine
0.9487
0.0
0
0.9315
0
833
630
3
Cosine
0.9315
15.995
15
0.8578
0
833
819
3
Cosine
0.8578
15.995
15
0.8389
0
833
830
3
Cosine
0.8389
0.0
0
0.8832
0
833
843
3
Cosine
0.8832
-2.016
-2
0.8817
0
591
602
18
Cosine
0.8817
-341.132
-341
0.8154
0
591
590
18
Cosine
0.8154
-100.177
-100
0.8181
0
591
692
18
Cosine
0.8181
162.053
162
0.9204
0
591
616
18
Cosine
0.9204
162.053
162
0.9557
0
591
612
18
Cosine
0.9557
97.964
97
0.8203
0
239
365
6
Cosine
0.8203
15.958
15
0.8936
0
239
339
6
Cosine
0.8936
45.969
45
0.9346
0
239
337
6
Cosine
0.9346
2.005
2
0.8077
0
388
445
34
Cosine
0.8077
2.005
2
0.8006
0
388
399
34
Cosine
0.8006
30.011
30
0.8932
0
364
365
6
Cosine
0.8932
-11.964
-11
0.882
0
364
369
6
Cosine
0.882
-11.964
-11
0.9091
0
364
408
6
Cosine
0.9091
61.928
61
0.89
0
150
143
41
Cosine
0.89
17.027
17
0.9452
0
150
128
41
Cosine
0.9452
98.917
98
0.8259
0
150
144
41
Cosine
0.8259
399.991
399
0.8563
0
150
145
41
Cosine
0.8563
0.001
0
0.9204
0
803
851
3
Cosine
0.9204
-28.032
-28
0.8606
0
814
700
8
Cosine
0.8606
-0.0
0
0.9496
0
814
794
8
Cosine
0.9496
13.979
13
0.9157
0
814
880
8
Cosine
0.9157
-100.068
-100
0.9117
0
217
64
88
Cosine
0.9117
4.031
4
0.7857
0
584
471
24
Cosine
0.7857
1.008
1
0.7987
0
584
581
24
Cosine
0.7987
-18.011
-18
0.8242
0
600
601
94
Cosine
0.8242
-0.0
0
0.943
0
274
283
15
Cosine
0.943
-356.074
-356
0.8281
0
147
148
78
Cosine
0.8281
-18.01
-18
0.7449
0
577
583
61
Cosine
0.7449
-0.0
0
0.9664
0
393
425
20
Cosine
0.9664
-1.003
-1
0.8006
0
393
422
20
Cosine
0.8006
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-289
0.8464
0
393
440
20
Cosine
0.8464
18.01
18
0.8997
0
293
323
2
Cosine
0.8997
-191.095
-191
0.8161
0
293
505
2
Cosine
0.8161
0.0
0
0.9656
0
871
860
50
Cosine
0.9656
173.042
173
0.7375
0
117
45
39
Cosine
0.7375
28.016
28
0.8135
0
117
59
39
Cosine
0.8135
-56.026
-56
0.7231
0
117
300
39
Cosine
0.7231
10.989
10
0.8248
0
117
52
39
Cosine
0.8248
0.0
0
0.713
0
224
193
90
Cosine
0.713
11.964
11
0.9442
0
458
452
2
Cosine
0.9442
27.959
27
0.9433
0
458
352
2
Cosine
0.9433
57.021
57
0.929
0
458
378
2
Cosine
0.929
13.979
13
0.9522
0
458
400
2
Cosine
0.9522
-13.979
-13
0.9497
0
458
463
2
Cosine
0.9497
-161.011
-161
0.9424
0
458
467
2
Cosine
0.9424
2.016
2
0.952
0
458
503
2
Cosine
0.952
0.0
0
0.7161
0
651
633
14
Cosine
0.7161
-330.147
-330
0.7407
0
494
495
28
Cosine
0.7407
16.032
16
0.7734
0
552
329
24
Cosine
0.7734
18.01
18
0.8198
0
552
574
24
Cosine
0.8198
-18.01
-18
0.8222
0
552
550
24
Cosine
0.8222
2.016
2
0.7574
0
552
246
24
Cosine
0.7574
-370.142
-370
0.7783
0
552
575
24
Cosine
0.7783
16.031
16
0.7576
0
552
581
24
Cosine
0.7576
-17.027
-17
0.9005
0
552
554
24
Cosine
0.9005
-388.152
-388
0.8052
0
575
574
24
Cosine
0.8052
-388.152
-388
0.8055
0
575
550
24
Cosine
0.8055
1.006
1
0.8424
0
851
852
3
Cosine
0.8424
-1.006
-1
0.841
0
851
613
3
Cosine
0.841
-1.006
-1
0.8248
0
851
623
3
Cosine
0.8248
-1.006
-1
0.836
0
851
804
3
Cosine
0.836
-0.0
0
0.9578
0
681
689
3
Cosine
0.9578
-15.995
-15
0.7431
0
74
81
6
Cosine
0.7431
15.995
15
0.8599
0
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109
6
Cosine
0.8599
13.032
13
0.7142
0
155
84
6
Cosine
0.7142
-44.901
-44
0.9169
0
143
128
41
Cosine
0.9169
-36.99
-36
0.7898
0
143
144
41
Cosine
0.7898
-338.064
-338
0.8715
0
143
145
41
Cosine
0.8715
-30.047
-30
0.746
0
583
222
61
Cosine
0.746
17.027
17
0.8543
0
119
122
43
Cosine
0.8543
-0.0
0
0.9326
0
548
568
71
Cosine
0.9326
7.917
7
0.8183
0
713
228
36
Cosine
0.8183
51.943
51
0.8171
0
713
237
36
Cosine
0.8171
132.079
132
0.8743
0
713
707
36
Cosine
0.8743
-29.034
-29
0.7973
0
713
787
36
Cosine
0.7973
0.0
0
0.8749
0
645
611
3
Cosine
0.8749
18.011
18
0.8858
0
645
662
3
Cosine
0.8858
15.995
15
0.8913
0
645
694
3
Cosine
0.8913
5.005
5
0.862
0
645
897
3
Cosine
0.862
51.995
51
0.8208
0
365
337
6
Cosine
0.8208
82.006
82
0.8873
0
365
339
6
Cosine
0.8873
-174.141
-174
0.919
0
683
844
3
Cosine
0.919
-44.026
-44
0.9185
0
683
663
3
Cosine
0.9185
-1.007
-1
0.9166
0
683
682
3
Cosine
0.9166
-0.0
0
0.9349
0
683
716
3
Cosine
0.9349
-289.131
-289
0.8385
0
440
425
20
Cosine
0.8385
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-14
0.932
0
108
111
44
Cosine
0.932
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-15
0.7169
0
174
167
105
Cosine
0.7169
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-28
0.9053
0
856
746
7
Cosine
0.9053
13.979
13
0.8951
0
856
747
7
Cosine
0.8951
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-2
0.8603
0
674
469
3
Cosine
0.8603
0.0
0
0.932
0
674
658
3
Cosine
0.932
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-66
0.9202
0
609
716
3
Cosine
0.9202
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-22
0.9063
0
609
663
3
Cosine
0.9063
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-30
0.7608
0
551
410
24
Cosine
0.7608
0.0
0
0.8684
0
668
685
27
Cosine
0.8684
18.01
18
0.7263
0
322
395
76
Cosine
0.7263
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-78
0.763
0
736
790
18
Cosine
0.763
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-160
0.7221
0
736
604
18
Cosine
0.7221
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-80
0.8675
0
237
707
36
Cosine
0.8675
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-44
0.9212
0
237
228
36
Cosine
0.9212
22.909
22
0.801
0
237
787
36
Cosine
0.801
15.995
15
0.984
0
452
352
2
Cosine
0.984
2.016
2
0.9816
0
452
400
2
Cosine
0.9816
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-2
0.9951
0
452
463
2
Cosine
0.9951
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-149
0.9474
0
452
467
2
Cosine
0.9474
13.979
13
0.9514
0
452
503
2
Cosine
0.9514
218.124
218
0.7913
0
602
604
18
Cosine
0.7913
162.053
162
0.9066
0
602
642
18
Cosine
0.9066
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-100
0.8018
0
602
891
18
Cosine
0.8018
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-288
0.8883
0
212
188
69
Cosine
0.8883
288.062
288
0.8609
0
212
259
69
Cosine
0.8609
-0.0
0
0.9463
0
204
196
40
Cosine
0.9463
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-14
0.8917
0
204
185
40
Cosine
0.8917
65.941
65
0.8271
0
204
200
40
Cosine
0.8271
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-14
0.9001
0
204
202
40
Cosine
0.9001
14.016
14
0.8969
0
204
270
40
Cosine
0.8969
13.98
13
0.8842
0
741
661
8
Cosine
0.8842
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-28
0.8072
0
741
862
8
Cosine
0.8072
0.0
0
0.9304
0
408
369
6
Cosine
0.9304
2.015
2
0.7836
0
769
822
26
Cosine
0.7836
15.995
15
0.9184
0
769
825
26
Cosine
0.9184
159.065
159
0.9057
0
446
432
79
Cosine
0.9057
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-23
0.8177
0
27
28
62
Cosine
0.8177
148.037
148
0.784
0
315
256
15
Cosine
0.784
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-1
0.9564
0
315
324
15
Cosine
0.9564
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-28
0.9441
0
315
301
15
Cosine
0.9441
162.053
162
0.8092
0
315
257
15
Cosine
0.8092
15.995
15
0.9214
0
315
286
15
Cosine
0.9214
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-27
0.7167
0
242
162
40
Cosine
0.7167
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-44
0.8227
0
242
153
40
Cosine
0.8227
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-30
0.9276
0
242
161
40
Cosine
0.9276
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-14
0.9273
0
242
163
40
Cosine
0.9273
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-15
0.8927
0
242
227
40
Cosine
0.8927
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-110
0.8384
0
806
837
8
Cosine
0.8384
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-2
0.7043
0
760
700
8
Cosine
0.7043
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-15
0.7385
0
633
619
14
Cosine
0.7385
-0.0
0
0.8407
0
606
615
23
Cosine
0.8407
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0.9062
0
606
731
23
Cosine
0.9062
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-239
0.9202
0
606
788
23
Cosine
0.9202
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-238
0.975
0
606
789
23
Cosine
0.975
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-10
0.7474
0
544
445
34
Cosine
0.7474
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-10
0.761
0
544
399
34
Cosine
0.761
2.016
2
0.9431
0
394
339
6
Cosine
0.9431
16.031
16
0.7836
0
410
480
24
Cosine
0.7836
16.031
16
0.7942
0
410
876
24
Cosine
0.7942
2.015
2
0.7448
0
410
486
24
Cosine
0.7448
13.979
13
0.7811
0
822
825
26
Cosine
0.7811
0.0
0
0.8976
0
593
819
3
Cosine
0.8976
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-1
0.8994
0
593
727
3
Cosine
0.8994
15.995
15
0.8871
0
593
630
3
Cosine
0.8871
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-1
0.8932
0
593
725
3
Cosine
0.8932
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-1
0.8941
0
593
750
3
Cosine
0.8941
51.031
51
0.8197
0
840
758
18
Cosine
0.8197
53.047
53
0.7888
0
840
688
18
Cosine
0.7888
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-68
0.7922
0
840
737
18
Cosine
0.7922
17.026
17
0.9112
0
840
838
18
Cosine
0.9112
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-238
0.8144
0
604
790
18
Cosine
0.8144
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-56
0.8256
0
604
642
18
Cosine
0.8256
0.0
0
0.8553
0
604
614
18
Cosine
0.8553
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0.8642
0
604
891
18
Cosine
0.8642
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-14
0.8473
0
191
126
40
Cosine
0.8473
0.0
0
0.8409
0
191
235
40
Cosine
0.8409
15.995
15
0.9028
0
191
227
40
Cosine
0.9028
-14.016
-14
0.87
0
191
134
40
Cosine
0.87
-95.97
-95
0.7013
0
26
19
5
Cosine
0.7013
2.016
2
0.7666
0
688
758
18
Cosine
0.7666
18.01
18
0.8067
0
688
817
18
Cosine
0.8067
36.021
36
0.8261
0
688
838
18
Cosine
0.8261
-18.011
-18
0.8709
0
58
57
59
Cosine
0.8709
-28.03
-28
0.7821
0
469
832
3
Cosine
0.7821
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-2
0.8586
0
469
658
3
Cosine
0.8586
2.015
2
0.8983
0
887
879
8
Cosine
0.8983
0.0
0
0.7712
0
887
875
8
Cosine
0.7712
15.995
15
0.7875
0
887
813
8
Cosine
0.7875
18.01
18
0.7526
0
887
862
8
Cosine
0.7526
-10.021
-10
0.7626
0
887
693
8
Cosine
0.7626
-2.015
-2
0.9088
0
887
889
8
Cosine
0.9088
-2.015
-2
0.8063
0
875
879
8
Cosine
0.8063
-10.021
-10
0.8647
0
875
693
8
Cosine
0.8647
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-28
0.8351
0
875
766
8
Cosine
0.8351
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-30
0.7882
0
875
767
8
Cosine
0.7882
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-24
0.7968
0
875
781
8
Cosine
0.7968
37.977
37
0.7411
0
875
795
8
Cosine
0.7411
18.012
18
0.9265
0
694
896
3
Cosine
0.9265
18.011
18
0.9253
0
694
845
3
Cosine
0.9253
34.007
34
0.9017
0
694
841
3
Cosine
0.9017
19.018
19
0.888
0
694
843
3
Cosine
0.888
15.995
15
0.8993
0
694
611
3
Cosine
0.8993
18.011
18
0.8875
0
694
729
3
Cosine
0.8875
-28.031
-28
0.9463
0
827
715
8
Cosine
0.9463
-28.031
-28
0.9514
0
827
742
8
Cosine
0.9514
-0.0
0
0.9509
0
827
816
8
Cosine
0.9509
-27.995
-27
0.9368
0
154
158
40
Cosine
0.9368
-1.007
-1
0.7993
0
832
831
3
Cosine
0.7993
162.053
162
0.9257
0
241
195
60
Cosine
0.9257
-70.006
-70
0.7475
0
573
333
8
Cosine
0.7475
-179.08
-179
0.8836
0
612
590
18
Cosine
0.8836
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-262
0.8564
0
612
692
18
Cosine
0.8564
0.0
0
0.9528
0
612
616
18
Cosine
0.9528
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-2
0.8691
0
612
642
18
Cosine
0.8691
-54.044
-54
0.7471
0
888
767
8
Cosine
0.7471
13.98
13
0.9115
0
888
795
8
Cosine
0.9115
0.0
0
0.9608
0
889
879
8
Cosine
0.9608
13.98
13
0.8818
0
889
813
8
Cosine
0.8818
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-26
0.79
0
889
781
8
Cosine
0.79
-14.016
-14
0.8667
0
889
893
8
Cosine
0.8667
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-14
0.7251
0
862
661
8
Cosine
0.7251
13.981
13
0.8902
0
862
754
8
Cosine
0.8902
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-27
0.7355
0
862
882
8
Cosine
0.7355
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-84
0.8222
0
792
740
18
Cosine
0.8222
15.995
15
0.8554
0
792
838
18
Cosine
0.8554
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-2
0.7875
0
652
635
58
Cosine
0.7875
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-30
0.7701
0
480
476
24
Cosine
0.7701
18.01
18
0.8813
0
480
477
24
Cosine
0.8813
394.163
394
0.902
0
480
479
24
Cosine
0.902
2.016
2
0.7753
0
480
528
24
Cosine
0.7753
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-18
0.9079
0
480
854
24
Cosine
0.9079
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-18
0.9273
0
480
864
24
Cosine
0.9273
0.0
0
0.9819
0
480
876
24
Cosine
0.9819
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-65
0.8128
0
200
196
40
Cosine
0.8128
79.956
79
0.8584
0
200
202
40
Cosine
0.8584
79.957
79
0.8501
0
200
270
40
Cosine
0.8501
13.979
13
0.8713
0
699
772
21
Cosine
0.8713
13.979
13
0.8337
0
699
800
21
Cosine
0.8337
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-14
0.7998
0
457
355
34
Cosine
0.7998
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-14
0.7933
0
457
282
34
Cosine
0.7933
-14.015
-14
0.7837
0
457
377
34
Cosine
0.7837
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-81
0.8448
0
128
144
41
Cosine
0.8448
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-382
0.8833
0
128
145
41
Cosine
0.8833
0.0
0
0.8726
0
686
669
11
Cosine
0.8726
-45.058
-45
0.8211
0
686
687
11
Cosine
0.8211
45.058
45
0.841
0
686
672
11
Cosine
0.841
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-182
0.7074
0
642
790
18
Cosine
0.7074
-2.016
-2
0.856
0
642
616
18
Cosine
0.856
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-262
0.8305
0
642
891
18
Cosine
0.8305
97.053
97
0.7788
0
496
495
28
Cosine
0.7788
-30.011
-30
0.723
0
496
533
28
Cosine
0.723
0.0
0
0.9541
0
399
445
34
Cosine
0.9541
-130.199
-130
0.9261
0
869
786
8
Cosine
0.9261
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-302
0.8418
0
869
517
8
Cosine
0.8418
129.022
129
0.7954
0
173
171
42
Cosine
0.7954
-15.995
-15
0.7923
0
173
172
42
Cosine
0.7923
-14.016
-14
0.8284
0
404
532
28
Cosine
0.8284
15.995
15
0.8763
0
404
495
28
Cosine
0.8763
-59.074
-59
0.7529
0
404
530
28
Cosine
0.7529
13.98
13
0.7904
0
813
879
8
Cosine
0.7904
-28.031
-28
0.779
0
813
701
8
Cosine
0.779
-28.032
-28
0.7422
0
813
785
8
Cosine
0.7422
46.042
46
0.8214
0
813
799
8
Cosine
0.8214
-14.015
-14
0.8734
0
313
308
22
Cosine
0.8734
-15.995
-15
0.8683
0
630
819
3
Cosine
0.8683
0.0
0
0.8841
0
630
843
3
Cosine
0.8841
-29.063
-29
0.9356
0
352
378
2
Cosine
0.9356
13.979
13
0.987
0
352
400
2
Cosine
0.987
13.979
13
0.98
0
352
463
2
Cosine
0.98
-133.053
-133
0.9603
0
352
467
2
Cosine
0.9603
29.974
29
0.9475
0
352
503
2
Cosine
0.9475
-28.031
-28
0.7675
0
661
754
8
Cosine
0.7675
0.0
0
0.9155
0
657
601
94
Cosine
0.9155
-18.935
-18
0.9143
0
40
51
72
Cosine
0.9143
-301.074
-301
0.7724
0
144
145
41
Cosine
0.7724
0.0
0
0.9768
0
624
643
10
Cosine
0.9768
0.0
0
0.8912
0
624
868
10
Cosine
0.8912
0.0
0
0.964
0
624
640
10
Cosine
0.964
0.0
0
0.891
0
624
660
10
Cosine
0.891
34.007
34
0.8929
0
611
896
3
Cosine
0.8929
34.007
34
0.8959
0
611
845
3
Cosine
0.8959
35.013
35
0.8982
0
611
843
3
Cosine
0.8982
34.006
34
0.9241
0
611
729
3
Cosine
0.9241
0.0
0
0.8926
0
868
643
10
Cosine
0.8926
0.0
0
0.9454
0
868
640
10
Cosine
0.9454
0.0
0
0.971
0
868
660
10
Cosine
0.971
-1.979
-1
0.8613
0
797
724
64
Cosine
0.8613
-90.085
-90
0.7455
0
13
175
5
Cosine
0.7455
-74.09
-74
0.7863
0
13
177
5
Cosine
0.7863
-14.016
-14
0.8224
0
279
298
9
Cosine
0.8224
-17.027
-17
0.8846
0
334
333
8
Cosine
0.8846
0.0
0
0.9736
0
836
858
8
Cosine
0.9736
-0.0
0
0.9712
0
836
867
8
Cosine
0.9712
-278.297
-278
0.7977
0
836
775
8
Cosine
0.7977
-1.007
-1
0.8216
0
836
837
8
Cosine
0.8216
15.995
15
0.9724
0
323
332
2
Cosine
0.9724
-30.01
-30
0.91
0
337
339
6
Cosine
0.91
-0.0
0
0.769
0
507
447
4
Cosine
0.769
-30.01
-30
0.7907
0
507
502
4
Cosine
0.7907
0.0
0
0.9118
0
507
536
4
Cosine
0.9118
-18.01
-18
0.8051
0
45
44
39
Cosine
0.8051
162.053
162
0.8366
0
45
52
39
Cosine
0.8366
145.026
145
0.7812
0
45
59
39
Cosine
0.7812
41.115
41
0.8961
0
356
382
2
Cosine
0.8961
101.975
101
0.9328
0
356
398
2
Cosine
0.9328
103.99
103
0.9447
0
356
378
2
Cosine
0.9447
-0.0
0
0.8879
0
529
492
4
Cosine
0.8879
-30.011
-30
0.8027
0
529
497
4
Cosine
0.8027
-16.021
-16
0.896
0
162
124
40
Cosine
0.896
-12.986
-12
0.7553
0
162
163
40
Cosine
0.7553
-376.152
-376
0.8494
0
477
479
24
Cosine
0.8494
-48.021
-48
0.7517
0
477
476
24
Cosine
0.7517
-13.979
-13
0.7982
0
477
581
24
Cosine
0.7982
18.01
18
0.8666
0
477
876
24
Cosine
0.8666
0.0
0
0.9476
0
477
854
24
Cosine
0.9476
0.0
0
0.9716
0
477
864
24
Cosine
0.9716
-15.995
-15
0.9244
0
841
896
3
Cosine
0.9244
1.006
1
0.9225
0
841
844
3
Cosine
0.9225
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-15
0.9218
0
841
845
3
Cosine
0.9218
15.996
15
0.9077
0
841
729
3
Cosine
0.9077
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-44
0.8875
0
841
897
3
Cosine
0.8875
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-29
0.8122
0
126
124
40
Cosine
0.8122
-0.0
0
0.9221
0
126
134
40
Cosine
0.9221
15.995
15
0.9148
0
126
161
40
Cosine
0.9148
0.0
0
0.7838
0
126
163
40
Cosine
0.7838
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-2
0.9289
0
891
692
18
Cosine
0.9289
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-318
0.7255
0
891
614
18
Cosine
0.7255
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-278
0.8041
0
775
858
8
Cosine
0.8041
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-278
0.8105
0
775
867
8
Cosine
0.8105
13.979
13
0.9093
0
775
700
8
Cosine
0.9093
-28.032
-28
0.9081
0
775
880
8
Cosine
0.9081
14.016
14
0.8279
0
153
185
40
Cosine
0.8279
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-14
0.9203
0
153
161
40
Cosine
0.9203
-28.031
-28
0.8714
0
153
227
40
Cosine
0.8714
1.003
1
0.8206
0
153
124
40
Cosine
0.8206
30.011
30
0.8402
0
153
134
40
Cosine
0.8402
30.01
30
0.8276
0
497
492
4
Cosine
0.8276
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-262
0.8026
0
692
616
18
Cosine
0.8026
56.099
56
0.862
0
692
740
18
Cosine
0.862
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-29
0.848
0
692
817
18
Cosine
0.848
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-11
0.8204
0
692
838
18
Cosine
0.8204
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-63
0.8798
0
330
329
24
Cosine
0.8798
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-81
0.796
0
330
327
24
Cosine
0.796
81.079
81
0.7192
0
330
520
24
Cosine
0.7192
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-30
0.7942
0
879
766
8
Cosine
0.7942
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-26
0.8425
0
879
781
8
Cosine
0.8425
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-14
0.9117
0
879
893
8
Cosine
0.9117
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-45
0.8371
0
672
669
11
Cosine
0.8371
0.0
0
0.8415
0
672
687
11
Cosine
0.8415
18.01
18
0.7891
0
347
346
30
Cosine
0.7891
-0.0
0
0.8817
0
359
368
48
Cosine
0.8817
-0.0
0
0.7973
0
359
397
48
Cosine
0.7973
0.0
0
0.8382
0
359
409
48
Cosine
0.8382
1.007
1
0.8106
0
858
837
8
Cosine
0.8106
-0.0
0
0.9793
0
858
867
8
Cosine
0.9793
44.026
44
0.8607
0
787
783
36
Cosine
0.8607
103.044
103
0.7616
0
787
707
36
Cosine
0.7616
-21.117
-21
0.7959
0
787
228
36
Cosine
0.7959
376.152
376
0.8747
0
479
854
24
Cosine
0.8747
376.152
376
0.8701
0
479
864
24
Cosine
0.8701
394.163
394
0.9041
0
479
876
24
Cosine
0.9041
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-27
0.8985
0
418
422
20
Cosine
0.8985
13.979
13
0.7936
0
581
854
24
Cosine
0.7936
13.979
13
0.8076
0
581
864
24
Cosine
0.8076
-0.0
0
0.8877
0
543
567
52
Cosine
0.8877
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-18
0.9336
0
327
329
24
Cosine
0.9336
16.031
16
0.8548
0
327
574
24
Cosine
0.8548
16.031
16
0.8544
0
327
550
24
Cosine
0.8544
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-14
0.8441
0
327
244
24
Cosine
0.8441
0.0
0
0.9163
0
327
520
24
Cosine
0.9163
145.017
145
0.8735
0
172
171
42
Cosine
0.8735
0.0
0
0.9625
0
640
643
10
Cosine
0.9625
0.0
0
0.953
0
640
660
10
Cosine
0.953
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-43
0.7179
0
175
168
5
Cosine
0.7179
15.995
15
0.7686
0
175
177
5
Cosine
0.7686
109.017
109
0.7082
0
175
220
5
Cosine
0.7082
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-44
0.9272
0
663
716
3
Cosine
0.9272
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-43
0.8618
0
663
682
3
Cosine
0.8618
2.015
2
0.8703
0
574
244
24
Cosine
0.8703
16.031
16
0.8566
0
574
520
24
Cosine
0.8566
-0.0
0
0.9946
0
574
550
24
Cosine
0.9946
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-30
0.9217
0
495
532
28
Cosine
0.9217
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-75
0.7606
0
495
530
28
Cosine
0.7606
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-195
0.7478
0
314
256
15
Cosine
0.7478
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-181
0.803
0
314
257
15
Cosine
0.803
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-197
0.7623
0
314
294
15
Cosine
0.7623
0.0
0
0.8008
0
765
834
89
Cosine
0.8008
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-27
0.7615
0
168
177
5
Cosine
0.7615
2.015
2
0.9419
0
767
766
8
Cosine
0.9419
20.026
20
0.7543
0
767
693
8
Cosine
0.7543
18.01
18
0.7374
0
767
701
8
Cosine
0.7374
-6.037
-6
0.807
0
767
781
8
Cosine
0.807
-68.024
-68
0.732
0
767
795
8
Cosine
0.732
-66.008
-66
0.7706
0
795
766
8
Cosine
0.7706
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-342
0.7901
0
795
598
8
Cosine
0.7901
-372.193
-372
0.8283
0
795
517
8
Cosine
0.8283
-14.015
-14
0.8201
0
134
235
40
Cosine
0.8201
15.995
15
0.9561
0
134
161
40
Cosine
0.9561
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-29
0.7921
0
134
124
40
Cosine
0.7921
15.994
15
0.8382
0
758
817
18
Cosine
0.8382
34.005
34
0.7877
0
758
838
18
Cosine
0.7877
-28.01
-28
0.7892
0
300
59
39
Cosine
0.7892
-45.037
-45
0.7473
0
300
52
39
Cosine
0.7473
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-14
0.953
0
256
257
15
Cosine
0.953
1.979
1
0.7919
0
256
294
15
Cosine
0.7919
176.069
176
0.7363
0
256
301
15
Cosine
0.7363
146.058
146
0.754
0
256
324
15
Cosine
0.754
34.042
34
0.7123
0
220
106
5
Cosine
0.7123
34.042
34
0.7062
0
220
99
5
Cosine
0.7062
15.995
15
0.8317
0
294
257
15
Cosine
0.8317
-1.006
-1
0.9042
0
896
843
3
Cosine
0.9042
-17.001
-17
0.8938
0
896
844
3
Cosine
0.8938
0.0
0
0.9733
0
896
845
3
Cosine
0.9733
1.003
1
0.8011
0
422
425
20
Cosine
0.8011
2.015
2
0.8674
0
550
244
24
Cosine
0.8674
16.031
16
0.8545
0
550
520
24
Cosine
0.8545
-28.031
-28
0.9177
0
816
715
8
Cosine
0.9177
-28.031
-28
0.9217
0
816
742
8
Cosine
0.9217
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-238
0.7237
0
790
614
18
Cosine
0.7237
8.008
8
0.8116
0
2
28
62
Cosine
0.8116
-27.995
-27
0.8386
0
2
1
62
Cosine
0.8386
45.058
45
0.9467
0
530
532
28
Cosine
0.9467
142.111
142
0.7189
0
530
533
28
Cosine
0.7189
60.859
60
0.9458
0
398
382
2
Cosine
0.9458
-2.016
-2
0.9674
0
398
378
2
Cosine
0.9674
-101.974
-101
0.9521
0
398
467
2
Cosine
0.9521
-75.008
-75
0.7727
0
563
517
8
Cosine
0.7727
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-515
0.7109
0
319
318
55
Cosine
0.7109
-30.011
-30
0.9026
0
598
517
8
Cosine
0.9026
-15.995
-15
0.8803
0
235
227
40
Cosine
0.8803
-0.0
0
0.933
0
99
106
5
Cosine
0.933
46.006
46
0.775
0
99
88
5
Cosine
0.775
-0.0
0
0.7867
0
536
447
4
Cosine
0.7867
0.0
0
0.8365
0
536
492
4
Cosine
0.8365
-30.01
-30
0.7157
0
536
502
4
Cosine
0.7157
-45.058
-45
0.9356
0
372
371
6
Cosine
0.9356
-1.001
-1
0.8193
0
18
17
5
Cosine
0.8193
-14.016
-14
0.8572
0
260
286
15
Cosine
0.8572
-28.031
-28
0.887
0
700
794
8
Cosine
0.887
-179.08
-179
0.8845
0
590
616
18
Cosine
0.8845
-258.199
-258
0.79
0
590
826
18
Cosine
0.79
43.99
43
0.8686
0
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93
51
Cosine
0.8686
151.001
151
0.7559
0
98
102
51
Cosine
0.7559
97.053
97
0.7699
0
532
533
28
Cosine
0.7699
1.007
1
0.8162
0
867
837
8
Cosine
0.8162
0.0
0
0.8365
0
368
397
48
Cosine
0.8365
0.0
0
0.8561
0
368
409
48
Cosine
0.8561
15.995
15
0.9082
0
750
824
3
Cosine
0.9082
-0.0
0
0.9859
0
750
727
3
Cosine
0.9859
0.001
0
0.976
0
750
725
3
Cosine
0.976
-14.016
-14
0.8749
0
246
329
24
Cosine
0.8749
-18.011
-18
0.884
0
246
244
24
Cosine
0.884
197.09
197
0.8641
0
246
245
24
Cosine
0.8641
0.0
0
0.9724
0
613
852
3
Cosine
0.9724
0.0
0
0.9271
0
613
819
3
Cosine
0.9271
0.0
0
0.8722
0
613
830
3
Cosine
0.8722
0.0
0
0.9324
0
613
623
3
Cosine
0.9324
0.0
0
0.9586
0
613
804
3
Cosine
0.9586
-28.032
-28
0.9474
0
721
654
58
Cosine
0.9474
213.085
213
0.8853
0
826
817
18
Cosine
0.8853
0.0
0
0.9666
0
742
715
8
Cosine
0.9666
30.01
30
0.7348
0
284
301
15
Cosine
0.7348
-14.016
-14
0.9205
0
284
286
15
Cosine
0.9205
-0.0
0
0.9229
0
188
259
69
Cosine
0.9229
15.995
15
0.9397
0
503
400
2
Cosine
0.9397
15.995
15
0.9497
0
503
463
2
Cosine
0.9497
14.016
14
0.9083
0
202
196
40
Cosine
0.9083
0.0
0
0.9617
0
202
270
40
Cosine
0.9617
-215.101
-215
0.795
0
245
244
24
Cosine
0.795
-15.995
-15
0.9384
0
161
163
40
Cosine
0.9384
-14.016
-14
0.9355
0
161
227
40
Cosine
0.9355
194.991
194
0.7337
0
93
102
51
Cosine
0.7337
0.0
0
0.9498
0
800
772
21
Cosine
0.9498
-147.032
-147
0.954
0
467
400
2
Cosine
0.954
-147.032
-147
0.9576
0
467
463
2
Cosine
0.9576
-103.99
-103
0.9809
0
467
378
2
Cosine
0.9809
-44.026
-44
0.7658
0
476
486
24
Cosine
0.7658
-27.995
-27
0.7486
0
476
528
24
Cosine
0.7486
-48.021
-48
0.7413
0
476
854
24
Cosine
0.7413
-48.021
-48
0.7576
0
476
864
24
Cosine
0.7576
-30.011
-30
0.7658
0
476
876
24
Cosine
0.7658
15.995
15
0.9047
0
727
824
3
Cosine
0.9047
0.001
0
0.9749
0
727
725
3
Cosine
0.9749
144.042
144
0.7649
0
44
52
39
Cosine
0.7649
-12.01
-12
0.8407
0
781
810
8
Cosine
0.8407
-4.022
-4
0.8325
0
781
766
8
Cosine
0.8325
11.973
11
0.7863
0
781
701
8
Cosine
0.7863
13.989
13
0.8211
0
781
693
8
Cosine
0.8211
1.979
1
0.8676
0
227
163
40
Cosine
0.8676
-27.029
-27
0.827
0
227
124
40
Cosine
0.827
-306.184
-306
0.7626
0
517
766
8
Cosine
0.7626
0.0
0
0.9398
0
623
852
3
Cosine
0.9398
-0.0
0
0.9228
0
623
819
3
Cosine
0.9228
0.0
0
0.9085
0
623
830
3
Cosine
0.9085
0.0
0
0.9453
0
623
804
3
Cosine
0.9453
46.006
46
0.7445
0
88
106
5
Cosine
0.7445
-1.007
-1
0.8845
0
682
716
3
Cosine
0.8845
43.042
43
0.933
0
400
378
2
Cosine
0.933
0.0
0
0.9817
0
400
463
2
Cosine
0.9817
15.995
15
0.8914
0
843
844
3
Cosine
0.8914
-1.007
-1
0.9164
0
843
845
3
Cosine
0.9164
18.011
18
0.8771
0
520
329
24
Cosine
0.8771
-14.016
-14
0.8114
0
520
244
24
Cosine
0.8114
-86.073
-86
0.8132
0
740
817
18
Cosine
0.8132
-17.026
-17
0.9147
0
740
737
18
Cosine
0.9147
-68.063
-68
0.8284
0
740
838
18
Cosine
0.8284
18.011
18
0.8136
0
817
838
18
Cosine
0.8136
18.01
18
0.929
0
864
876
24
Cosine
0.929
-0.0
0
0.9686
0
864
854
24
Cosine
0.9686
0.0
0
0.9584
0
852
804
3
Cosine
0.9584
0.0
0
0.9502
0
852
819
3
Cosine
0.9502
0.0
0
0.8983
0
852
830
3
Cosine
0.8983
14.016
14
0.9097
0
270
196
40
Cosine
0.9097
-28.03
-28
0.9238
0
893
810
8
Cosine
0.9238
-17.026
-17
0.8893
0
59
52
39
Cosine
0.8893
0.0
0
0.974
0
355
282
34
Cosine
0.974
0.0
0
0.9729
0
355
377
34
Cosine
0.9729
2.016
2
0.8418
0
355
459
34
Cosine
0.8418
-0.0
0
0.9283
0
804
819
3
Cosine
0.9283
-0.0
0
0.8937
0
804
830
3
Cosine
0.8937
18.01
18
0.8049
0
766
693
8
Cosine
0.8049
15.995
15
0.7432
0
766
701
8
Cosine
0.7432
-18.025
-18
0.8953
0
471
470
24
Cosine
0.8953
160.074
160
0.7663
0
257
324
15
Cosine
0.7663
190.084
190
0.7431
0
257
301
15
Cosine
0.7431
-29.008
-29
0.8024
0
124
163
40
Cosine
0.8024
-2.016
-2
0.775
0
528
876
24
Cosine
0.775
16.031
16
0.7043
0
528
486
24
Cosine
0.7043
13.979
13
0.9153
0
794
880
8
Cosine
0.9153
-238.229
-238
0.8033
0
789
615
23
Cosine
0.8033
25.003
25
0.9312
0
789
731
23
Cosine
0.9312
1.003
1
0.9455
0
789
788
23
Cosine
0.9455
-18.01
-18
0.7899
0
19
17
5
Cosine
0.7899
18.01
18
0.914
0
876
854
24
Cosine
0.914
15.995
15
0.8925
0
824
725
3
Cosine
0.8925
-30.01
-30
0.9548
0
301
324
15
Cosine
0.9548
2.016
2
0.7562
0
701
693
8
Cosine
0.7562
0.0
0
0.9192
0
819
830
3
Cosine
0.9192
-82.003
-82
0.7456
0
693
718
8
Cosine
0.7456
-2.016
-2
0.7215
0
473
459
34
Cosine
0.7215
-263.232
-263
0.7576
0
615
731
23
Cosine
0.7576
-239.232
-239
0.7556
0
615
788
23
Cosine
0.7556
-65.143
-65
0.7988
0
228
783
36
Cosine
0.7988
-124.162
-124
0.8674
0
228
707
36
Cosine
0.8674
43.042
43
0.9291
0
463
378
2
Cosine
0.9291
-62.875
-62
0.9339
0
378
382
2
Cosine
0.9339
2.016
2
0.8346
0
459
282
34
Cosine
0.8346
2.016
2
0.8352
0
459
377
34
Cosine
0.8352
0.0
0
0.9696
0
377
282
34
Cosine
0.9696
24.0
24
0.9732
0
788
731
23
Cosine
0.9732
59.018
59
0.7499
0
707
783
36
Cosine
0.7499
24.0
24
0.793
0
638
614
18
Cosine
0.793
0.0
0
0.9377
0
397
409
48
Cosine
0.9377
0.0
0
0.8892
0
643
660
10
Cosine
0.8892
-14.016
-14
0.8757
0
185
196
40
Cosine
0.8757