flow_filelinking.yaml 0000644 0000000 0000000 00000012430 14704467665 014005 0 ustar root root - parameter: inputfeatures
target: inputfeatures/EVGE-BOR-MZIO_quant.csv
- parameter: inputspectra
target: inputspectra/EVGE-BOR-MZIO.mgf
- parameter: metadata_filename
target: metadata_filename/Evge_metadata.csv
- 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/MCE-DRUG.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
- parameter: input_supplemental_edges
target: input_supplemental_edges/EVGE-BOR-MZIO_edges_msannotation.csv
input_libraries/ 0000755 0000000 0000000 00000000000 14704467665 012772 5 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 14704467665 042156 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14704467665 035564 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 033456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14704467665 034220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14704467665 030172 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14704467665 033276 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14704467665 033716 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14704467665 027466 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 031316 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14704467665 040162 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14704467665 033116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14704467665 030656 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14704467665 027224 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 031442 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14704467665 027060 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14704467665 030102 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 037046 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14704467665 027264 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 036774 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 035620 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14704467665 031346 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14704467665 030224 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14704467665 031352 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14704467665 030006 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14704467665 030126 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 033556 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14704467665 035000 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 14704467665 027724 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 031236 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 031342 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 035774 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14704467665 031060 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14704467665 030170 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14704467665 031170 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14704467665 034300 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14704467665 030474 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14704467665 034776 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 035224 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14704467665 033724 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 031536 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 040126 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 032144 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 033040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 036562 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14704467665 034474 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14704467665 027616 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 034046 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 036074 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-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 14704467665 042745 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14704467665 034414 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 035534 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 031436 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14704467665 034576 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14704467665 031260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14704467665 027702 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14704467665 033766 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14704467665 027020 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14704467665 034714 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.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 14704467665 043045 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14704467665 035566 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14704467665 030674 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 040226 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14704467665 035642 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14704467665 032244 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14704467665 013330 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14704467665 014676 5 ustar root root input_supplemental_edges/EVGE-BOR-MZIO_edges_msannotation.csv 0000777 0000000 0000000 00000000000 14704467665 041055 2/data/nf_data/useruploads/nklmlc2/Evge/EVGE-BOR-MZIO_edges_msannotation.csv ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14704467665 012475 5 ustar root root inputfeatures/EVGE-BOR-MZIO_quant.csv 0000777 0000000 0000000 00000000000 14704467665 031372 2/data/nf_data/useruploads/nklmlc2/Evge/EVGE-BOR-MZIO_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14704467665 012320 5 ustar root root inputspectra/EVGE-BOR-MZIO.mgf 0000777 0000000 0000000 00000000000 14704467665 026531 2/data/nf_data/useruploads/nklmlc2/Evge/EVGE-BOR-MZIO.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022174 14704542654 012050 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002724 14704467665 013465 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: a9a85daccf72416486fe75743dc1fc08
OMETAUSER: nklmlc2
create_time: 2024-10-18 07:24:39 PDT-0700
description: onosma_sp_1
featurefindingtool: MZMINE
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/input_supplemental_edges
inputfeatures: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/inputfeatures/EVGE-BOR-MZIO_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/inputspectra
library_analog_max_shift: '500'
library_analog_search: '1'
library_min_cosine: '0.7'
library_min_matched_peaks: '4'
library_topk: '1'
metadata_filename: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/metadata_filename/Evge_metadata.csv
networking_max_shift: '500'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '4'
normalization: None
pm_tolerance: '0.02'
precursor_filter: '1'
publishdir: /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08
task: a9a85daccf72416486fe75743dc1fc08
topology_maxcomponent: '100'
topology_topk: '10'
window_filter: '1'
workflow_version: SERVER:2024.09.17;WORKFLOW:2024.10.09
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013734574 14704542654 012652 0 ustar root root
[jolly_caravaggio] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[jolly_caravaggio]
Workflow execution completed successfully!
Run times
18-Oct-2024 19:59:07 - 18-Oct-2024 20:31:24
( duration: 32m 17s )
141 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/a9a85daccf72416486fe75743dc1fc08/job_parameters.yaml -w /data/nf_data/server/nf_work/a9a85daccf72416486fe75743dc1fc08 -with-report /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_report.html -with-timeline /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/a9a85daccf72416486fe75743dc1fc08' -c /app/launchserver/nextflow.config
CPU-Hours
2.7
Launch directory
/data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08
Work directory
/data/nf_data/server/nf_work/a9a85daccf72416486fe75743dc1fc08
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
2074d43a-3c1f-4402-9593-167170054ee1
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 00001077132 14704542654 013130 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14704467665 013217 5 ustar root root metadata_filename/Evge_metadata.csv 0000777 0000000 0000000 00000000000 14704467665 031104 2/data/nf_data/useruploads/nklmlc2/Evge/Evge_metadata.csv ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000356562 14704542655 013564 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` [jolly_caravaggio] - revision: b2294b5da7
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executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[e0/a2e2e7] process > librarySearchData (36) [ 1%] 1 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[62/adc2a4] process > librarySearchData (61) [ 3%] 2 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[69/8f7af2] process > librarySearchData (48) [ 6%] 4 of 64
[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[c2/7beac9] process > librarySearchData (34) [ 7%] 5 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/6fc26c] process > librarySearchData (33) [ 10%] 7 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[fb/1e0c1d] process > librarySearchData (35) [ 12%] 8 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/e1684a] process > librarySearchData (6) [ 15%] 10 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[b9/3b5826] process > librarySearchData (21) [ 17%] 11 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[99/c394e2] process > librarySearchData (9) [ 18%] 12 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[8d/83bada] process > librarySearchData (53) [ 20%] 13 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[d9/85a22d] process > librarySearchData (17) [ 21%] 14 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[1b/32361e] process > librarySearchData (42) [ 23%] 15 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[38/be767b] process > librarySearchData (13) [ 25%] 16 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[1c/310980] process > librarySearchData (7) [ 28%] 18 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[fa/22bcf1] process > librarySearchData (63) [ 29%] 19 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[1a/9abcd2] process > librarySearchData (18) [ 31%] 20 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[6c/73b568] process > librarySearchData (22) [ 32%] 21 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[44/f40665] process > librarySearchData (29) [ 35%] 23 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
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[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[6e/2631bc] process > librarySearchData (27) [ 39%] 25 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[e0/50a21b] process > librarySearchData (55) [ 40%] 26 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
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[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[f1/f37a75] process > librarySearchData (60) [ 42%] 27 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
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[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[05/444cf7] process > librarySearchData (10) [ 45%] 29 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [ 0%] 0 of 1
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[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[05/444cf7] process > librarySearchData (10) [ 45%] 29 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
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[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[35/3e039e] process > librarySearchData (40) [ 46%] 30 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[08/fe3c06] process > librarySearchData (12) [ 48%] 31 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[d2/993937] process > librarySearchData (62) [ 50%] 32 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[4d/f9c8af] process > librarySearchData (38) [ 51%] 33 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[b1/821287] process > librarySearchData (15) [ 53%] 34 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[84/b0cd69] process > librarySearchData (28) [ 54%] 35 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[b0/12e119] process > librarySearchData (56) [ 56%] 36 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[fb/329ebe] process > librarySearchData (44) [ 57%] 37 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[f1/e090bb] process > librarySearchData (30) [ 59%] 38 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[bc/fca3f7] process > librarySearchData (45) [ 60%] 39 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[ba/b6e315] process > librarySearchData (39) [ 62%] 40 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[40/d0946f] process > librarySearchData (50) [ 64%] 41 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[a8/707695] process > librarySearchData (46) [ 65%] 42 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[1b/dfe3f6] process > librarySearchData (59) [ 67%] 43 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[f0/1c8791] process > librarySearchData (23) [ 68%] 44 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[dc/1f08b8] process > librarySearchData (19) [ 70%] 45 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[22/afdd72] process > librarySearchData (32) [ 71%] 46 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[89/605524] process > librarySearchData (4) [ 73%] 47 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[2b/040b04] process > librarySearchData (1) [ 75%] 48 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[e0/19af42] process > librarySearchData (41) [ 76%] 49 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[f7/8a8ba2] process > librarySearchData (11) [ 78%] 50 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[3f/a646d0] process > librarySearchData (20) [ 79%] 51 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[ae/881311] process > librarySearchData (51) [ 81%] 52 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[10/4b546b] process > librarySearchData (26) [ 82%] 53 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[a8/3747c1] process > librarySearchData (3) [ 84%] 54 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[75/707605] process > librarySearchData (43) [ 85%] 55 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[0f/eb8d3d] process > librarySearchData (16) [ 87%] 56 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[8c/52d1c4] process > librarySearchData (8) [ 89%] 57 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[41/29c096] process > librarySearchData (31) [ 90%] 58 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[a7/a7a97a] process > librarySearchData (25) [ 92%] 59 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[28/58624f] process > librarySearchData (5) [ 93%] 60 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[91/93b886] process > librarySearchData (58) [ 95%] 61 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[ad/3ed7e4] process > librarySearchData (14) [ 96%] 62 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[27/2e522d] process > librarySearchData (64) [ 98%] 63 of 64
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[- ] process > librarymergeResults -
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (138)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [ 0%] 0 of 1
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (140)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/24986f] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/24986f] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[08/63bb34] process > createNetworkGraphML (1) [ 0%] 0 of 1
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/24986f] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[08/63bb34] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[4c/7e784a] process > filesummary (1) [100%] 1 of 1 ✔
[f0/66a6ed] process > quantification_table_reform... [100%] 1 of 1 ✔
[22/d0d29b] process > filter_spectra (1) [100%] 1 of 1 ✔
[5f/bc31c5] process > librarySearchData (24) [100%] 64 of 64 ✔
[6a/358a01] process > librarymergeResults [100%] 1 of 1 ✔
[62/828c78] process > summaryLibrary (15) [100%] 64 of 64 ✔
[08/e3e188] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[8d/99376d] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[97/6a49ce] process > calculatePairs (1) [100%] 1 of 1 ✔
[d3/393a35] process > filterNetwork (1) [100%] 1 of 1 ✔
[f6/4fd2f7] process > createMetadataFile [100%] 1 of 1 ✔
[2a/3e72aa] process > calculateGroupings (1) [100%] 1 of 1 ✔
[26/24986f] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[08/63bb34] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[a1/b143c9] process > createTallRawData (1) [100%] 1 of 1 ✔
Completed at: 18-Oct-2024 20:31:26
Duration : 32m 18s
CPU hours : 2.7
Succeeded : 141
nf_cmd.sh 0000644 0000000 0000000 00000001201 14704467665 011353 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/a9a85daccf72416486fe75743dc1fc08/job_parameters.yaml -w /data/nf_data/server/nf_work/a9a85daccf72416486fe75743dc1fc08 -with-report /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_report.html -with-timeline /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/a9a85daccf72416486fe75743dc1fc08/job_dag.html -with-weblog http://localhost:4000/nf_weblog/a9a85daccf72416486fe75743dc1fc08 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14704542644 011611 5 ustar root root nf_output/PSU-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537050 014441 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016346 0 ustar root root
nf_output/HCE-CELL-LYSATE-LIPIDS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 016200 0 ustar root root
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14704537102 013745 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000117303 14704537102 017466 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
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nf_output/MIADB.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 013717 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 022117 0 ustar root root
nf_output/RESPECT.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 014210 0 ustar root root
nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 017627 0 ustar root root
nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537054 017117 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv 0000644 0000000 0000000 00000000001 14704537050 017076 0 ustar root root
nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 016156 0 ustar root root
nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 017062 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 015064 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 013615 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv 0000644 0000000 0000000 00000000001 14704537050 016602 0 ustar root root
nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 020276 0 ustar root root
nf_output/CASMI.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 013740 0 ustar root root
nf_output/GNPS-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 014543 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 015626 0 ustar root root
nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 017125 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016414 0 ustar root root
nf_output/GNPS-N-ACYL-LIPIDS-MASSQL.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 016553 0 ustar root root
nf_output/NEO-MSMS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 014301 0 ustar root root
nf_output/MSNLIB-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537054 015331 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 015653 0 ustar root root
nf_output/MASSBANKEU.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014535 0 ustar root root
nf_output/IQAMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014041 0 ustar root root
nf_output/MCE-DRUG.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014247 0 ustar root root
nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016505 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537055 014757 0 ustar root root
nf_output/DRUGS-OF-ABUSE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 016227 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537051 015023 0 ustar root root
nf_output/BILELIB19.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 014317 0 ustar root root
nf_output/GNPS-NUTRI-METAB-FEM-POS.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016444 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537054 015271 0 ustar root root
nf_output/BMDMS-NP.mgf.tsv 0000644 0000000 0000000 00000000001 14704537055 014263 0 ustar root root
nf_output/CMMC-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014725 0 ustar root root
nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 017476 0 ustar root root
nf_output/BIRMINGHAM-UHPLC-MS-NEG.mgf.tsv 0000644 0000000 0000000 00000000001 14704537050 016313 0 ustar root root
nf_output/MASSBANK.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014303 0 ustar root root
nf_output/LEAFBOT.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 014157 0 ustar root root
nf_output/MONA.mgf.tsv 0000644 0000000 0000000 00000000001 14704537073 013640 0 ustar root root
nf_output/PHENOLICSDB.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014636 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 017604 0 ustar root root
nf_output/GNPS-IOBA-NHC.mgf.tsv 0000644 0000000 0000000 00000000001 14704537050 014766 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537054 022160 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016606 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 017100 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 016035 0 ustar root root
nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 017243 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 020320 0 ustar root root
nf_output/GNPS-FAULKNERLEGACY.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 015745 0 ustar root root
nf_output/LDB_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537053 014767 0 ustar root root
nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv 0000644 0000000 0000000 00000000001 14704537052 016154 0 ustar root root
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14704537052 013366 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000253 14704537052 017227 0 ustar root root filename ATTRIBUTE_Type ATTRIBUTE_Code ATTRIBUTE_Species
DG16_Neg.mzML Sample1 OG16 O. graeca
DG19_Neg.mzML Sample2 OE19 O. erecta
DG22_Neg.mzML Sample3 OL22 O. leptantha
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3429 3440 11 0.868 3.956
3429 6525 11 0.7382 188.069
3429 6669 11 0.7256 -49.929
3429 8999 11 0.8838 -3.974
3429 9000 11 0.8273 -41.966
3440 8999 11 0.7925 -7.931
3440 9000 11 0.7349 -45.922
3940 4948 11 0.7209 -0.001
4965 5014 11 0.7403 15.994
9187 9197 11 0.701 37.992
9189 9197 11 0.7029 2.016
1718 3648 11 0.7591 148.042
1718 7377 11 0.7323 -82.036
7377 7615 11 0.7521 -0.002
4690 4948 11 0.7841 -0.000
4948 4965 11 0.7987 0.000
4948 8999 11 0.7241 -1.932
4690 4965 11 0.7364 0.000
3370 6525 11 0.7298 -26.016
4965 6525 11 0.7075 190.111
6475 6525 11 0.7685 -0.000
6525 8999 11 0.799 -192.043
6669 9000 11 0.7595 7.964
8999 9000 11 0.9135 -37.991
9187 9189 11 0.7949 35.977
6669 8999 11 0.7645 45.955
3370 3648 11 0.8734 -14.016
3648 9189 11 0.8017 -158.037
4965 6475 11 0.7052 190.111
4965 8999 11 0.7586 -1.932
6475 8999 11 0.7657 -192.044
5017 5145 12 0.7005 -0.001
7457 7561 13 0.7996 2.014
7561 7571 13 0.8194 -2.013
5349 5450 14 0.7251 30.011
9338 9349 15 0.7333 1.982
9325 9338 15 0.7707 2.014
961 4995 16 0.7852 133.986
4729 4995 16 0.8228 0.000
4819 4995 16 0.7818 0.000
4926 4995 16 0.842 0.000
4729 4819 16 0.7598 -0.000
2779 2920 17 0.8279 0.001
2779 3179 17 0.7456 -14.015
2779 3394 17 0.7109 -14.015
2920 3179 17 0.8126 -14.017
3179 3394 17 0.8638 0.000
2920 3394 17 0.7536 -14.016
6693 6911 18 0.7097 360.089
11695 12011 19 0.711 23.997
11695 12230 19 0.7567 23.999
11695 12491 19 0.7306 -2.018
10889 11830 19 0.7854 18.011
11445 11830 19 0.7609 -2.016
11551 11830 19 0.7315 -26.017
11814 11830 19 0.9212 -10.029
11830 12230 19 0.7969 24.000
11830 12491 19 0.8103 -2.016
12490 12491 19 0.7113 -10.027
11444 11814 19 0.7615 -2.016
11814 12229 19 0.806 24.000
12011 12229 19 0.7937 10.030
12229 12230 19 0.9033 -10.028
10889 12491 19 0.7215 15.995
11445 12491 19 0.8967 -4.032
12011 12491 19 0.8227 -26.014
12230 12491 19 0.9396 -26.016
11445 12011 19 0.7902 21.982
11445 12230 19 0.9185 21.984
12011 12230 19 0.8483 0.002
10959 11800 20 0.7167 1.979
10961 11800 20 0.7217 69.968
10959 11664 20 0.805 1.979
10960 10961 20 0.78 -10.028
10959 10961 20 0.7186 -67.989
819 846 21 0.7496 -30.010
3583 3606 22 0.7363 0.001
4214 4411 23 0.7217 0.001
5535 5539 24 0.7402 -2.016
8927 8974 25 0.7022 -0.001
11607 11958 26 0.8107 44.026
11607 12820 26 0.7359 -17.968
2498 4952 27 0.8485 -23.017
7988 8005 28 0.7216 0.002
11262 11333 29 0.8255 0.000
11333 11401 29 0.7911 -35.976
11262 11401 29 0.7828 -35.976
5759 6165 30 0.751 -4.028
5833 6165 30 0.8194 0.001
6165 7379 30 0.7084 -14.018
8476 8766 31 0.7228 122.059
8643 8766 31 0.7289 2.040
8766 8898 31 0.8286 -2.037
8153 8219 31 0.784 0.004
8212 8219 31 0.7252 2.018
8219 8424 31 0.7102 -20.029
8219 8428 31 0.7215 0.004
8219 8481 31 0.7896 -0.004
8163 8212 31 0.8336 2.018
8163 8238 31 0.8074 43.992
8163 8375 31 0.8836 0.001
8163 8424 31 0.7658 -15.993
8163 8434 31 0.7331 42.989
8163 8469 31 0.8889 -2.011
8163 8476 31 0.8056 43.992
8163 8482 31 0.8111 -3.018
8163 8506 31 0.7607 47.992
8163 9276 31 0.7213 13.982
8636 8678 31 0.8666 -0.001
8153 8481 31 0.7573 0.000
8428 8481 31 0.7676 -0.008
8212 8476 31 0.7189 41.974
8238 8476 31 0.7889 0.001
8375 8476 31 0.7321 43.991
8424 8476 31 0.7051 59.985
8434 8476 31 0.7131 1.003
8469 8476 31 0.8939 46.004
8476 8482 31 0.815 -47.010
8220 8482 31 0.7198 -46.007
8238 8482 31 0.8471 -47.009
8375 8482 31 0.7583 -3.019
8424 8482 31 0.7045 12.975
8434 8482 31 0.8014 -46.007
8469 8482 31 0.7454 -1.006
8482 9276 31 0.7404 16.999
8375 8678 31 0.7031 166.064
8212 8469 31 0.7719 -4.030
8238 8469 31 0.7918 -46.003
8375 8469 31 0.8386 -2.013
8424 8469 31 0.7072 13.982
8434 8469 31 0.7209 -45.000
8469 8506 31 0.7503 50.003
8212 8424 31 0.7139 -18.011
8212 8375 31 0.9141 -2.017
8212 8428 31 0.7417 2.022
8212 8474 31 0.7759 43.991
8212 8506 31 0.834 45.973
8238 8375 31 0.7572 -43.990
8238 9276 31 0.7256 -30.010
8643 8898 31 0.7017 0.002
8218 8474 31 0.7113 -43.986
8375 8474 31 0.7649 46.008
8375 8506 31 0.8 47.990
8474 8506 31 0.7714 1.982
809 843 32 0.8767 -270.155
694 917 34 0.8751 0.000
11829 12232 35 0.7274 24.000
5288 5313 37 0.7761 0.000
42 199 38 0.7897 -53.943
4531 5420 39 0.9131 43.989
2745 5598 40 0.8554 -0.002
393 9614 41 0.7094 -161.226
393 1671 41 0.7775 63.977
393 4244 41 0.7095 -162.140
393 1110 41 0.8391 47.983
11878 12642 42 0.7003 -2.016
11986 13361 42 0.7955 21.984
12642 13361 42 0.76 24.000
11986 12642 42 0.8408 -2.016
8197 8816 43 0.7483 -15.994
8816 9810 43 0.8729 15.994
8197 9810 43 0.8322 0.000
7958 9740 44 0.7236 2.018
7958 9151 44 0.727 198.052
7947 7958 44 0.7595 21.981
2880 3161 45 0.732 0.002
11988 13034 46 0.7815 84.091
12155 13034 46 0.701 84.092
11988 12155 46 0.7124 -0.002
548 1245 47 0.9434 -0.000
4777 4824 48 0.7239 -0.002
5994 6067 49 0.7892 0.001
2252 2253 50 0.9288 -2.015
3387 4532 51 0.7029 15.994
10817 10947 52 0.7916 4.032
8 17 53 0.8932 0.000
12 4660 55 0.8143 -0.000
10283 10639 56 0.71 -0.002
7157 7305 57 0.7389 -0.001
9367 10009 58 0.7137 -14.018
4770 4994 59 0.7443 -0.000
nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14704537064 015263 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000262 14704537064 016627 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=4
TOLERANCE_PEAK=0.02
TOLERANCE_PM=0.02
PAIRS_MIN_COSINE=0.7
MAX_SHIFT=500.0
INPUT_SPECTRA_MS2=spectra_filtered.mgf
IDX_START=0
IDX_END=13501
nf_output/networking/network.graphml 0000644 0000000 0000000 00001724153 14704542653 017062 0 ustar root root
0.0
42869.137
0.0
0.0
42869.137
0.0
0.0
42869.137
0.0
269.0453
26.65
26.65
0
43
Apigenin 40eV
Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1
KZNIFHPLKGYRTM-UHFFFAOYSA-N
0.0
0.0
343728.75
0.0
0.0
343728.75
0.0
0.0
343728.75
742.1421
18.97
18.97
0
2
0.0
0.0
599247.06
0.0
0.0
599247.06
0.0
0.0
599247.06
395.0503
17.65
17.65
0
2
Massbank:PR305759 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
174447.6
517818.44
0.0
174447.6
517818.44
0.0
174447.6
517818.44
311.0755
4.66
4.66
0
45
2-HBA
O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+
0.0
0.0
129182.44
0.0
0.0
129182.44
0.0
0.0
129182.44
391.1027
12.53
12.53
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
236103.17
1842186.1
0.0
236103.17
1842186.1
0.0
236103.17
1842186.1
0.0
269.045
32.3
32.3
0
43
Apigenin 40eV
Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1
KZNIFHPLKGYRTM-UHFFFAOYSA-N
0.0
0.0
513702.38
0.0
0.0
513702.38
0.0
0.0
513702.38
537.0808
33.6
33.6
0
56
6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-12,31-32,35-38H
0.0
0.0
89156.38
0.0
0.0
89156.38
0.0
0.0
89156.38
737.1117
24.96
24.96
0
44
0.0
0.0
444426.75
0.0
0.0
444426.75
0.0
0.0
444426.75
673.3218
35.2
35.2
0
52
Griseofulvin
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
0.0
0.0
38590.633
0.0
0.0
38590.633
0.0
0.0
38590.633
371.0769
29.56
29.56
0
11
Massbank:PR307093 trans-Caffeic acid
OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
0.0
0.0
208638.25
0.0
0.0
208638.25
0.0
0.0
208638.25
343.0838
24.01
24.01
0
2
Massbank:PR305746 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
7913136.5
0.0
0.0
7913136.5
0.0
0.0
7913136.5
0.0
0.0
593.1487
8.25
8.25
0
1
Massbank:PR306110 Kaempferol-3-O-rhamnoside
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3
0.0
50054.945
0.0
0.0
50054.945
0.0
0.0
50054.945
0.0
160.039
12.02
12.02
0
27
4-QUINOLINECARBOXYLIC ACID
C1=CC2=C(C=C1)N=CC=C2C(=O)O
"InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)"
0.0
32427.988
0.0
0.0
32427.988
0.0
0.0
32427.988
0.0
397.1137
21.95
21.95
0
11
gentisic acid 5-O-beta-glucoside
O=C(O)c1c(O)ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
265176.2
0.0
0.0
265176.2
0.0
0.0
265176.2
0.0
0.0
707.1837
3.2
3.2
0
1
Massbank:FIO00935 Cynarine
Oc(c1)c(O)cc(C=CC(=O)O[C@@H]([C@@H](O)2)C[C@@](OC(=O)C=Cc(c3)cc(O)c(O)c3)(C(O)=O)C[C@@H](O)2)c1
1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
74808.34
0.0
0.0
74808.34
0.0
0.0
74808.34
0.0
0.0
357.059
18.44
18.44
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
149468.47
0.0
0.0
149468.47
0.0
0.0
149468.47
661.1354
15.0
15.0
0
4
Massbank:PR305598 Kaempferol-3-O-robinoside-7-O-rhamnoside
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
0.0
0.0
2930206.0
0.0
0.0
2930206.0
0.0
0.0
2930206.0
339.1313
2.08
2.08
0
41
ReSpect:PT205430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
C(C(C(C(C(CO)O)O)O)O)O
1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
2451105.8
0.0
8994425.0
2451105.8
0.0
8994425.0
2451105.8
0.0
8994425.0
177.0767
2.13
2.13
0
47
Nimodipine
nan
nan
140602.55
127078.77
0.0
140602.55
127078.77
0.0
140602.55
127078.77
0.0
608.3175
38.3
38.3
0
35
Ser-bMCA
C[C@H](CCC(N[C@H](C(O)=O)CO)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20?,22+,23+,24-,26-,27-/m1/s1
0.0
0.0
208762.39
0.0
0.0
208762.39
0.0
0.0
208762.39
564.3284
37.38
37.38
0
19
Massbank:PR309158 LPC 18:2
O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC
1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3
0.0
613433.4
0.0
0.0
613433.4
0.0
0.0
613433.4
0.0
395.0517
18.79
18.79
0
2
Massbank:PR305746 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
218594.56
0.0
0.0
218594.56
0.0
0.0
218594.56
0.0
0.0
290.0894
2.55
2.55
0
10
Massbank:PR309145 N-Fructosyl isoleucine
O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC
1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
0.0
0.0
91059.09
0.0
0.0
91059.09
0.0
0.0
91059.09
179.0334
17.88
17.88
0
11
PYROCATECHUIC ACID
O=C(O)c1cccc(O)c1O
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
46787.605
0.0
0.0
46787.605
0.0
0.0
46787.605
0.0
0.0
635.1102
14.34
14.34
0
1
baicalin
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
918565.94
0.0
568990.56
918565.94
0.0
568990.56
918565.94
0.0
568990.56
351.0737
2.96
2.96
0
1
Spectral Match to Chlorogenic acid from NIST14
nan
nan
549641.3
308965.2
0.0
549641.3
308965.2
0.0
549641.3
308965.2
0.0
137.022
3.91
3.91
0
40
10'-(3-methoxy-4-((1-methyl-1H-imidazol-2-yl)methoxy)phenyl)-9',10'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[2,3-f]chromene]-4',8'-dione
O=C1OC2=CC=C3C(=O)CC4(OC3=C2C(C5=CC=C(OCC6=NC=CN6C)C(OC)=C5)C1)CCCCC4
InChI=1S/C29H30N2O6/c1-31-13-12-30-25(31)17-35-22-8-6-18(14-24(22)34-2)20-15-26(33)36-23-9-7-19-21(32)16-29(10-4-3-5-11-29)37-28(19)27(20)23/h6-9,12-14,20H,3-5,10-11,15-17H2,1-2H3
0.0
0.0
348785.3
0.0
0.0
348785.3
0.0
0.0
348785.3
495.2531
39.1
39.1
0
26
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H24O9/c25-17-10-6-16(7-11-17)8-12-19(26)31-14-18-21(28)22(29)23(30)24(32-18)33-20(27)13-9-15-4-2-1-3-5-15/h1-13,18,21-25,28-30H,14H2/b12-8+,13-9+/t18-,21-,22+,23-,24+/m1/s1
0.0
0.0
1480046.6
0.0
0.0
1480046.6
0.0
0.0
1480046.6
177.0763
1.61
1.61
0
47
Erythritol - 30.0 eV
C(C(C(CO)O)O)O
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
746714.8
0.0
0.0
746714.8
0.0
0.0
746714.8
0.0
0.0
609.1438
6.54
6.54
0
1
Massbank:PR306154 Eriodictyol-7-O-rutinoside
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3
122736.52
147341.64
78072.56
122736.52
147341.64
78072.56
122736.52
147341.64
78072.56
361.1638
35.65
35.65
0
20
1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate
CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(=N)O
InChI=1S/C14H21N3O4/c1-9(21-13(15)20)8-14-5-3-7-17(14)11(18)10-4-2-6-16(10)12(14)19/h9-10H,2-8H2,1H3,(H2,15,20)
0.0
0.0
55495.53
0.0
0.0
55495.53
0.0
0.0
55495.53
549.0655
28.33
28.33
0
31
Monomethyl lithospermate
COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+
0.0
288780.47
0.0
0.0
288780.47
0.0
0.0
288780.47
0.0
671.1394
26.77
26.77
0
31
0.0
0.0
699221.5
0.0
0.0
699221.5
0.0
0.0
699221.5
193.0495
14.87
14.87
0
2
TAK-041
CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
"InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1"
0.0
48382.77
0.0
0.0
48382.77
0.0
0.0
48382.77
0.0
463.0886
20.14
20.14
0
1
Spectral Match to Cyanidin 3-galactoside cation from NIST14
nan
nan
26328.768
0.0
0.0
26328.768
0.0
0.0
26328.768
0.0
0.0
607.1268
8.71
8.71
0
1
Massbank:PR306387 Quercetin-3-O-rutinoside
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
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
282371.38
0.0
0.0
282371.38
0.0
0.0
282371.38
0.0
0.0
613.1278
16.29
16.29
0
1
Apiin - 50eV
c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
0.0
0.0
496106.62
0.0
0.0
496106.62
0.0
0.0
496106.62
799.2643
14.3
14.3
0
14
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI=1S/C35H46O20/c1-14-24(43)27(46)32(55-34-28(47)26(45)25(44)21(12-36)51-34)35(50-14)54-31-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(31)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1
0.0
566099.44
0.0
0.0
566099.44
0.0
0.0
566099.44
0.0
715.1296
27.22
27.22
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
1159505.6
0.0
0.0
1159505.6
0.0
0.0
1159505.6
0.0
0.0
705.17
2.93
2.93
0
1
19870-46-3
O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1"
0.0
161711.17
343610.97
0.0
161711.17
343610.97
0.0
161711.17
343610.97
463.0873
12.24
12.24
0
1
Massbank:PR306741 Quercetin-3-O-xyloside
OC1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O
1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
0.0
784407.8
0.0
0.0
784407.8
0.0
0.0
784407.8
0.0
447.091
17.62
17.62
0
1
Massbank:PR305718 Luteolin-4'-O-glucoside
OCC1OC(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2
67087.2
0.0
0.0
67087.2
0.0
0.0
67087.2
0.0
0.0
661.1367
7.92
7.92
0
1
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
0.0
0.0
1962149.1
0.0
0.0
1962149.1
0.0
0.0
1962149.1
719.1637
18.9
18.9
0
2
Massbank:PR040216 Rosmarinic acid|(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
130620.96
0.0
0.0
130620.96
0.0
0.0
130620.96
538.3127
37.1
37.1
0
19
0.0
614589.4
0.0
0.0
614589.4
0.0
0.0
614589.4
0.0
719.158
18.01
18.01
0
2
ROSMARINIC ACID
O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+
40797.88
0.0
0.0
40797.88
0.0
0.0
40797.88
0.0
0.0
591.1354
9.15
9.15
0
1
luteolin 4'-O-glucoside
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
0.0
0.0
132344.08
0.0
0.0
132344.08
0.0
0.0
132344.08
552.2857
36.81
36.81
0
19
1711382.2
0.0
4428036.0
1711382.2
0.0
4428036.0
1711382.2
0.0
4428036.0
353.0895
2.48
2.48
0
1
Chlorogenic Acid
0.0
0.0
1604559.2
0.0
0.0
1604559.2
0.0
0.0
1604559.2
493.1139
21.14
21.14
0
13
Lithospermic acid
O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
542094.44
0.0
1277907.0
542094.44
0.0
1277907.0
542094.44
0.0
1277907.0
133.015
1.91
1.91
0
34
L-threonic acid - 40.0 eV
C([C@@H]([C@H](C(=O)O)O)O)O
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
0.0
0.0
153136.88
0.0
0.0
153136.88
0.0
0.0
153136.88
713.1121
32.02
32.02
0
44
91326.516
0.0
0.0
91326.516
0.0
0.0
91326.516
0.0
0.0
651.1062
9.89
9.89
0
1
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
0.0
0.0
123054.84
0.0
0.0
123054.84
0.0
0.0
123054.84
809.2474
11.51
11.51
0
48
480764.62
0.0
1043567.5
480764.62
0.0
1043567.5
480764.62
0.0
1043567.5
562.3139
36.82
36.82
0
19
Massbank:PR309160 LPC 18:1
O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC
1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3
0.0
159871.86
0.0
0.0
159871.86
0.0
0.0
159871.86
0.0
489.0918
28.79
28.79
0
8
NCGC00385737-01_C46H74O17_
CC1(C)CCC2(CCC3(C)\\C(=C/CC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC8OCC(O)C(O)C8O
InChI=1S/C46H74O17/c1-41(2)12-14-46(40(57)63-38-34(55)30(51)25(49)19-59-38)15-13-44(6)21(22(46)16-41)8-9-28-43(5)17-23(47)36(42(3,4)27(43)10-11-45(28,44)7)62-39-35(56)32(53)31(52)26(61-39)20-60-37-33(54)29(50)24(48)18-58-37/h8,22-39,47-56H,9-20H2,1-7H3
0.0
0.0
1394199.0
0.0
0.0
1394199.0
0.0
0.0
1394199.0
707.1844
2.81
2.81
0
1
19870-46-3
O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1"
0.0
1733938.9
4263027.5
0.0
1733938.9
4263027.5
0.0
1733938.9
4263027.5
551.1173
29.12
29.12
0
31
Monomethyl lithospermate
COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+
197013.31
0.0
0.0
197013.31
0.0
0.0
197013.31
0.0
0.0
896.1926
10.73
10.73
0
5
Luteolin-7,3'-di-O-glucoside - 20eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
104430.98
0.0
112695.32
104430.98
0.0
112695.32
104430.98
0.0
112695.32
291.1956
37.31
37.31
0
20
1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate
CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(=N)O
InChI=1S/C14H21N3O4/c1-9(21-13(15)20)8-14-5-3-7-17(14)11(18)10-4-2-6-16(10)12(14)19/h9-10H,2-8H2,1H3,(H2,15,20)
0.0
1271753.6
3694576.5
0.0
1271753.6
3694576.5
0.0
1271753.6
3694576.5
593.1491
15.01
15.01
0
1
Massbank:PR306636 Kaempferol-3-O-rutinoside
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
0.0
0.0
364405.25
0.0
0.0
364405.25
0.0
0.0
364405.25
715.1306
25.04
25.04
0
44
[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2
112123.73
0.0
0.0
112123.73
0.0
0.0
112123.73
0.0
0.0
505.0496
11.68
11.68
0
1
Massbank:PR305600 Luteolin-7-O-glucoside
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2
52030.215
0.0
0.0
52030.215
0.0
0.0
52030.215
0.0
0.0
548.3398
31.65
31.65
0
41
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C51H96O13/c1-37(2)18-12-24-46(5,57)25-13-26-47(6,58)27-14-28-48(7,59)29-15-30-49(8,60)31-16-32-50(9,61)33-17-34-51(10,62)41(53)22-21-38(3)19-11-20-39(4)23-35-63-45-44(56)43(55)42(54)40(36-52)64-45/h18-19,23,40-45,52-62H,11-17,20-22,24-36H2,1-10H3/b38-19+,39-23+/t40-,41?,42-,43+,44-,45-,46?,47?,48?,49?,50?,51?/m1/s1
160490.83
0.0
0.0
160490.83
0.0
0.0
160490.83
0.0
0.0
643.1386
17.36
17.36
0
1
Diosmin - 40eV
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)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
0.0
74566.1
0.0
0.0
74566.1
0.0
0.0
74566.1
0.0
369.1444
10.83
10.83
0
11
3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
O=C(CCO)c1ccc(O)cc1
InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
0.0
0.0
80917.35
0.0
0.0
80917.35
0.0
0.0
80917.35
177.0566
23.43
23.43
0
2
methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O
InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3
0.0
3554855.2
0.0
0.0
3554855.2
0.0
0.0
3554855.2
0.0
491.0967
27.99
27.99
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
105477.14
0.0
0.0
105477.14
0.0
0.0
105477.14
695.216
30.86
30.86
0
58
0.0
0.0
297543.75
0.0
0.0
297543.75
0.0
0.0
297543.75
755.2393
8.2
8.2
0
2
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+
278937.28
0.0
0.0
278937.28
0.0
0.0
278937.28
0.0
0.0
337.0921
5.62
5.62
0
1
Chlorogenic acid - 40.0 eV
c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)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
0.0
118593.92
0.0
0.0
118593.92
0.0
0.0
118593.92
0.0
353.1502
12.47
12.47
0
11
Massbank:PR306071 Sakuranetin
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1
1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
0.0
629051.56
0.0
0.0
629051.56
0.0
0.0
629051.56
0.0
593.1507
14.63
14.63
0
1
Massbank:PR306636 Kaempferol-3-O-rutinoside
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
225955.48
0.0
0.0
225955.48
0.0
0.0
225955.48
0.0
0.0
643.1385
17.72
17.72
0
1
Massbank:PR306337 Diosmetin-7-O-neohesperidoside
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3
0.0
0.0
273758.78
0.0
0.0
273758.78
0.0
0.0
273758.78
491.0995
21.7
21.7
0
13
4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+
0.0
201246.34
0.0
0.0
201246.34
0.0
0.0
201246.34
0.0
369.1448
12.02
12.02
0
11
3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
O=C(CCO)c1ccc(O)cc1
InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
85313.43
0.0
0.0
85313.43
0.0
0.0
85313.43
0.0
0.0
515.0784
10.68
10.68
0
1
afzelin
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
0.0
500005.84
0.0
0.0
500005.84
0.0
0.0
500005.84
0.0
395.0525
17.86
17.86
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
41979.67
0.0
0.0
41979.67
0.0
0.0
41979.67
0.0
625.1353
26.69
26.69
0
31
0.0
0.0
366384.66
0.0
0.0
366384.66
0.0
0.0
366384.66
641.1654
36.57
36.57
0
29
13920.6
0.0
0.0
13920.6
0.0
0.0
13920.6
0.0
0.0
255.8217
0.86
0.86
0
6
123006.94
0.0
0.0
123006.94
0.0
0.0
123006.94
0.0
0.0
351.0758
3.55
3.55
0
1
CHLOROGENIC ACID
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
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
221021.77
0.0
0.0
221021.77
0.0
0.0
221021.77
0.0
0.0
313.0697
31.86
31.86
0
2
Isofraxidin
O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
0.0
175652.3
0.0
0.0
175652.3
0.0
0.0
175652.3
0.0
582.3412
35.45
35.45
0
19
1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV
C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
0.0
130729.06
164369.38
0.0
130729.06
164369.38
0.0
130729.06
164369.38
740.1295
26.74
26.74
0
3
0.0
162742.52
0.0
0.0
162742.52
0.0
0.0
162742.52
0.0
711.0986
27.49
27.49
0
31
Salvianolic acid B
O=C(/C=C/c1c2c(c(O)cc1)O[C@H](c1cc(O)c(O)cc1)[C@H]2C(=O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
105950.23
1695562.6
0.0
105950.23
1695562.6
0.0
105950.23
1695562.6
0.0
507.0921
30.77
30.77
0
15
ethyl 3-amino-4-(2-furyl)-6-(2-thienyl)furo[2,3-b]pyridine-2-carboxylate
CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1
InChI=1S/C18H14N2O4S/c1-2-22-18(21)16-15(19)14-10(12-5-3-7-23-12)9-11(20-17(14)24-16)13-6-4-8-25-13/h3-9H,2,19H2,1H3
103480.336
0.0
0.0
103480.336
0.0
0.0
103480.336
0.0
0.0
651.1066
8.21
8.21
0
1
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
0.0
1918214.2
0.0
0.0
1918214.2
0.0
0.0
1918214.2
0.0
983.2024
28.51
28.51
0
8
147701.1
0.0
0.0
147701.1
0.0
0.0
147701.1
0.0
0.0
313.1171
13.33
13.33
0
12
688745.1
0.0
696354.25
688745.1
0.0
696354.25
688745.1
0.0
696354.25
411.1325
4.7
4.7
0
17
ellipticine
N=1C=CC=2C(C1)=C(C=3C=4C=CC=CC4NC3C2C)C
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
143141.16
0.0
0.0
143141.16
0.0
0.0
143141.16
0.0
0.0
313.0697
18.36
18.36
0
2
Massbank:PR305753 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
149354.44
100317.05
161222.55
149354.44
100317.05
161222.55
149354.44
100317.05
161222.55
530.3015
38.29
38.29
0
19
PE(16:0/18:0); [M-H]- C39H77N1O8P1
nan
nan
0.0
125891.77
123167.414
0.0
125891.77
123167.414
0.0
125891.77
123167.414
701.1493
30.57
30.57
0
31
855743.94
0.0
505746.7
855743.94
0.0
505746.7
855743.94
0.0
505746.7
411.1323
5.31
5.31
0
17
ellipticine
N=1C=CC=2C(C1)=C(C=3C=4C=CC=CC4NC3C2C)C
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
0.0
0.0
141916.39
0.0
0.0
141916.39
0.0
0.0
141916.39
669.1212
27.46
27.46
0
31
Salvianolic acid B
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)
0.0
95925.48
0.0
0.0
95925.48
0.0
0.0
95925.48
0.0
309.0397
15.23
15.23
0
24
KS IV
O=C(O)c1cc(-c2cc(O)c(O)cc2)c2cc(O)c(O)cc2c1
InChI=1S/C17H12O6/c18-13-2-1-8(5-14(13)19)11-4-10(17(22)23)3-9-6-15(20)16(21)7-12(9)11/h1-7,18-21H,(H,22,23)
0.0
0.0
280827.12
0.0
0.0
280827.12
0.0
0.0
280827.12
623.1635
22.96
22.96
0
1
4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1
67137.4
101950.09
0.0
67137.4
101950.09
0.0
67137.4
101950.09
0.0
487.0655
9.61
9.61
0
8
88144.58
0.0
0.0
88144.58
0.0
0.0
88144.58
0.0
0.0
363.1461
5.5
5.5
0
11
Methyl chlorogenate
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)C1
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
0.0
251780.0
98451.22
0.0
251780.0
98451.22
0.0
251780.0
98451.22
369.1444
12.16
12.16
0
11
3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
O=C(CCO)c1ccc(O)cc1
InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
0.0
0.0
67304.93
0.0
0.0
67304.93
0.0
0.0
67304.93
381.0587
19.05
19.05
0
18
Neochlorogenic acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
0.0
33000.332
0.0
0.0
33000.332
0.0
0.0
33000.332
0.0
181.0122
10.13
10.13
0
39
4-HYDROXYBENZOATE
OC(=O)C1=CC=C(O)C=C1
"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)"
1504402.2
0.0
0.0
1504402.2
0.0
0.0
1504402.2
0.0
0.0
577.1522
14.89
14.89
0
1
Massbank:PR306154 Eriodictyol-7-O-rutinoside
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3
76888.14
0.0
0.0
76888.14
0.0
0.0
76888.14
0.0
0.0
635.1104
14.89
14.89
0
1
Ambocin
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1
0.0
0.0
152435.16
0.0
0.0
152435.16
0.0
0.0
152435.16
313.0677
17.8
17.8
0
2
Massbank:PR305753 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
84520.36
84354.375
0.0
84520.36
84354.375
0.0
84520.36
84354.375
0.0
335.0755
4.46
4.46
0
1
MEGxp0_001651 (Chimeric precursor selection)
CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O
InChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)
65439.844
0.0
100830.234
65439.844
0.0
100830.234
65439.844
0.0
100830.234
653.1508
22.55
22.55
0
8
NCGC00384882-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-5-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC(O)=C3OC(=C(C(=O)O[C@H](CC4=CC(O)=C(O)C=C4)C(O)=O)C3=C2)C5=CC(O)=C(O)C=C5
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
146468.48
0.0
0.0
146468.48
0.0
0.0
146468.48
151.039
13.24
13.24
0
11
4-HYDROXYBENZALDEHYDE
C1=CC(=CC=C1C=O)O
"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H"
806210.5
0.0
713405.56
806210.5
0.0
713405.56
806210.5
0.0
713405.56
653.3741
38.02
38.02
0
9
2246697.5
0.0
0.0
2246697.5
0.0
0.0
2246697.5
0.0
0.0
707.1846
2.93
2.93
0
1
Chlorogenic Acid
95269.945
0.0
0.0
95269.945
0.0
0.0
95269.945
0.0
0.0
651.1063
8.57
8.57
0
1
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
0.0
134773.06
0.0
0.0
134773.06
0.0
0.0
134773.06
0.0
513.0789
28.63
28.63
0
8
0.0
0.0
227817.75
0.0
0.0
227817.75
0.0
0.0
227817.75
591.3888
38.16
38.16
0
46
732162.8
0.0
0.0
732162.8
0.0
0.0
732162.8
0.0
0.0
613.1291
14.89
14.89
0
1
Apiin - 40eV
c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
0.0
91651.7
9258036.0
0.0
91651.7
9258036.0
0.0
91651.7
9258036.0
609.1434
10.07
10.07
0
1
Massbank:FIO00586 Quercitrin
Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
0.0
0.0
399765.34
0.0
0.0
399765.34
0.0
0.0
399765.34
739.1258
26.67
26.67
0
3
0.0
0.0
78662.81
0.0
0.0
78662.81
0.0
0.0
78662.81
711.0906
27.34
27.34
0
31
0.0
0.0
161927.45
0.0
0.0
161927.45
0.0
0.0
161927.45
850.1667
29.26
29.26
0
25
0.0
300727.94
59964.21
0.0
300727.94
59964.21
0.0
300727.94
59964.21
137.0236
14.76
14.76
0
39
1-Hydroxy-2-naphthoic acid
O=C(O)c1ccc2ccccc2c1O
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
0.0
0.0
1574660.8
0.0
0.0
1574660.8
0.0
0.0
1574660.8
665.1696
30.04
30.04
0
1
Massbank:PR306224 Diosmetin-7-O-rutinoside
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1
1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
0.0
317891.44
0.0
0.0
317891.44
0.0
0.0
317891.44
0.0
467.073
16.94
16.94
0
1
0.0
0.0
523765.38
0.0
0.0
523765.38
0.0
0.0
523765.38
983.2819
20.5
20.5
0
57
93606.766
0.0
0.0
93606.766
0.0
0.0
93606.766
0.0
0.0
651.1094
7.92
7.92
0
1
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
283241.72
0.0
196422.56
283241.72
0.0
196422.56
283241.72
0.0
196422.56
561.3276
38.85
38.85
0
42
Massbank:PR309156 MGMG 16:3
O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC
1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3
0.0
0.0
261279.67
0.0
0.0
261279.67
0.0
0.0
261279.67
549.2544
8.89
8.89
0
41
2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
CC/C=C\\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O
InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-
228790.38
0.0
268885.25
228790.38
0.0
268885.25
228790.38
0.0
268885.25
723.379
37.39
37.39
0
9
158356.72
0.0
323992.28
158356.72
0.0
323992.28
158356.72
0.0
323992.28
489.0811
28.47
28.47
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
6416617.0
0.0
0.0
6416617.0
0.0
0.0
6416617.0
0.0
0.0
607.1609
16.41
16.41
0
1
Massbank:PR306260 Diosmetin-7-O-rutinoside
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1
1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
0.0
70429.516
0.0
0.0
70429.516
0.0
0.0
70429.516
0.0
737.1121
26.5
26.5
0
3
0.0
362993.53
0.0
0.0
362993.53
0.0
0.0
362993.53
0.0
983.202
27.87
27.87
0
8
70948.99
0.0
0.0
70948.99
0.0
0.0
70948.99
0.0
0.0
313.1165
12.5
12.5
0
12
0.0
0.0
81654.49
0.0
0.0
81654.49
0.0
0.0
81654.49
391.1029
11.01
11.01
0
2
ROSMARINIC ACID
C1=C(/C=C/C(=O)O[C@H](CC2=CC=C(C(=C2)O)O)C(=O)O)C=C(C(=C1)O)O
"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1"
0.0
0.0
642268.9
0.0
0.0
642268.9
0.0
0.0
642268.9
395.0534
18.97
18.97
0
2
Rosmarinic acid
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
DOUMFZQKYFQNTF-WUTVXBCWSA-N
1398300.5
0.0
0.0
1398300.5
0.0
0.0
1398300.5
0.0
0.0
609.1447
7.38
7.38
0
1
Apigenin-7-neohesperidoside (Rhoifolin) - 40eV
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
345708.1
174612.05
0.0
345708.1
174612.05
0.0
345708.1
174612.05
0.0
699.2249
1.82
1.82
0
32
1-hydroxyanthraquinone
O=C1c2ccccc2C(=O)c2c(O)cccc21
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
477237.0
0.0
0.0
477237.0
0.0
0.0
477237.0
0.0
0.0
337.0916
3.99
3.99
0
1
3-O-Feruloylquinic acid
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
125718.25
0.0
119166.484
125718.25
0.0
119166.484
125718.25
0.0
119166.484
322.2004
34.1
34.1
0
10
N-ACETYL-L-LEUCINE
O=C(N[C@H](C(=O)O)CC(C)C)C
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
3875673.8
0.0
0.0
3875673.8
0.0
0.0
3875673.8
0.0
0.0
290.0892
1.66
1.66
0
10
Massbank:PR308174 Indole-3-acetyl-L-leucine
CC(C)CC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)
0.0
0.0
128537.33
0.0
0.0
128537.33
0.0
0.0
128537.33
667.1027
10.27
10.27
0
1
Massbank:PR307512 Quercetin 3-O-[2''-O-(6'''-O-p-coumaroyl)-b-D-glucopyranosyl]-a-L-rhamnopyranoside
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3
0.0
0.0
155647.14
0.0
0.0
155647.14
0.0
0.0
155647.14
591.3871
37.9
37.9
0
46
0.0
0.0
48876.906
0.0
0.0
48876.906
0.0
0.0
48876.906
549.0801
28.62
28.62
0
31
Monomethyl lithospermate
COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+
0.0
205797.17
222129.42
0.0
205797.17
222129.42
0.0
205797.17
222129.42
672.142
27.35
27.35
0
31
4219254.5
6572934.0
13343304.0
4219254.5
6572934.0
13343304.0
4219254.5
6572934.0
13343304.0
359.0753
18.65
18.65
0
2
rosmarinic acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
752659.75
0.0
0.0
752659.75
0.0
0.0
752659.75
0.0
0.0
397.1158
4.18
4.18
0
17
635906.6
0.0
0.0
635906.6
0.0
0.0
635906.6
0.0
0.0
577.152
16.33
16.33
0
1
Massbank:PR306341 Pelargonidin-3-O-glucoside
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O
1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1
39343.836
0.0
151623.44
39343.836
0.0
151623.44
39343.836
0.0
151623.44
391.1018
12.2
12.2
0
2
Massbank:PR305759 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
197404.23
0.0
0.0
197404.23
0.0
0.0
197404.23
0.0
565.3499
39.16
39.16
0
4
0.0
0.0
373186.72
0.0
0.0
373186.72
0.0
0.0
373186.72
537.1031
8.77
8.77
0
23
398977.3
300599.25
1055037.8
398977.3
300599.25
1055037.8
398977.3
300599.25
1055037.8
409.0681
29.55
29.55
0
11
Massbank:PR307117 trans-Caffeic acid
OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
0.0
0.0
383726.72
0.0
0.0
383726.72
0.0
0.0
383726.72
537.0826
34.65
34.65
0
56
6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)21-9-17(33)25-23(39-21)11-19(35)27(29(25)37)28-20(36)12-24-26(30(28)38)18(34)10-22(40-24)14-3-7-16(32)8-4-14/h1-12,31-32,35-38H
0.0
819713.56
0.0
0.0
819713.56
0.0
0.0
819713.56
0.0
491.0972
28.86
28.86
0
8
Farrerol - 40eV
Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
0.0
0.0
128570.08
0.0
0.0
128570.08
0.0
0.0
128570.08
559.3121
37.7
37.7
0
42
Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 39.7246eV
nan
nan
0.0
34142.1
0.0
0.0
34142.1
0.0
0.0
34142.1
0.0
255.8213
10.74
10.74
0
55
0.0
0.0
2044561.0
0.0
0.0
2044561.0
0.0
0.0
2044561.0
720.1689
18.64
18.64
0
2
Massbank:PR305753 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
74955.49
0.0
0.0
74955.49
0.0
0.0
74955.49
0.0
0.0
661.1341
8.8
8.8
0
4
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
60768.86
0.0
0.0
60768.86
0.0
0.0
60768.86
0.0
0.0
417.0318
18.44
18.44
0
11
NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
O=C(/C=C/c1cc(O)c(O)cc1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O
InChI=1S/C21H26O12/c22-8-14-16(27)18(29)19(30)21(32-14)31-13-5-4-11(24)20(17(13)28)33-15(26)6-2-9-1-3-10(23)12(25)7-9/h1-7,11,13-14,16-25,27-30H,8H2/b6-2+
500434.97
63392.0
318475.94
500434.97
63392.0
318475.94
500434.97
63392.0
318475.94
537.3276
39.75
39.75
0
42
(2-aminoethoxy)[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
79537.89
0.0
0.0
79537.89
0.0
0.0
79537.89
0.0
0.0
661.1347
8.25
8.25
0
1
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
0.0
0.0
334332.94
0.0
0.0
334332.94
0.0
0.0
334332.94
363.1468
6.08
6.08
0
22
28238.12
0.0
0.0
28238.12
0.0
0.0
28238.12
0.0
0.0
353.0265
28.82
28.82
0
4
luteolin 4'-O-glucoside
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
0.0
59193.926
0.0
0.0
59193.926
0.0
0.0
59193.926
0.0
366.1172
5.27
5.27
0
51
647845.3
0.0
0.0
647845.3
0.0
0.0
647845.3
0.0
0.0
896.1913
11.6
11.6
0
5
Luteolin-7,3'-di-O-glucoside - 40eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
10705708.0
0.0
0.0
10705708.0
0.0
0.0
10705708.0
0.0
0.0
593.1488
9.25
9.25
0
1
Apigenin-7-neohesperidoside (Rhoifolin) - 40eV
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
0.0
0.0
216543.88
0.0
0.0
216543.88
0.0
0.0
216543.88
579.1706
12.61
12.61
0
1
Massbank:PR306410 Naringenin-7-O-glucoside
OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
0.0
106686.16
48846.72
0.0
106686.16
48846.72
0.0
106686.16
48846.72
653.1503
21.99
21.99
0
8
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O
InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
0.0
0.0
133472.48
0.0
0.0
133472.48
0.0
0.0
133472.48
167.0339
6.36
6.36
0
11
ALPHA-ARBUTIN
C1=C(C=CC(=C1)OC2C(C(C(C(CO)O2)O)O)O)O
"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2"
133481.36
0.0
0.0
133481.36
0.0
0.0
133481.36
0.0
0.0
645.1385
14.89
14.89
0
1
Apiin
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
0.0
0.0
5197348.0
0.0
0.0
5197348.0
0.0
0.0
5197348.0
719.1651
18.64
18.64
0
2
Massbank:PR040216 Rosmarinic acid|(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
OC(=O)C(OC(=O)C=Cc(c2)cc(O)c(O)c2)Cc(c1)cc(O)c(O)c1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
663602.44
0.0
0.0
663602.44
0.0
0.0
663602.44
722.3669
36.57
36.57
0
9
Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 45.8016eV
nan
nan
0.0
0.0
144206.64
0.0
0.0
144206.64
0.0
0.0
144206.64
554.3014
37.62
37.62
0
19
1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV
C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
0.0
307248.78
0.0
0.0
307248.78
0.0
0.0
307248.78
0.0
715.1309
26.53
26.53
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
0.0
0.0
165978.08
0.0
0.0
165978.08
0.0
0.0
165978.08
669.2902
35.61
35.61
0
52
Caffeic acid phenethyl ester
O=C(/C=C/c1cc(O)c(O)cc1)OCCc1ccccc1
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
0.0
0.0
94261.28
0.0
0.0
94261.28
0.0
0.0
94261.28
347.1509
11.22
11.22
0
59
0.0
0.0
1275341.4
0.0
0.0
1275341.4
0.0
0.0
1275341.4
651.1564
20.08
20.08
0
1
Massbank:FIO00178 Kaempferol-7-neohesperidoside
O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
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
93890.805
71909.02
245348.36
93890.805
71909.02
245348.36
93890.805
71909.02
245348.36
205.0494
30.09
30.09
0
2
3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 50eV
COc1ccc(cc1O)/C=C/C(=O)O
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
0.0
58889.9
0.0
0.0
58889.9
0.0
0.0
58889.9
0.0
549.0648
28.2
28.2
0
31
Monomethyl lithospermate
COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+
354151.94
0.0
0.0
354151.94
0.0
0.0
354151.94
0.0
0.0
483.0674
11.6
11.6
0
1
Luteolin-7,3'-di-O-glucoside - 50eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
39903.312
0.0
0.0
39903.312
0.0
0.0
39903.312
0.0
0.0
653.1081
8.48
8.48
0
1
285016.75
297501.6
1410004.2
285016.75
297501.6
1410004.2
285016.75
297501.6
1410004.2
193.0492
15.42
15.42
0
2
Isofraxidin
O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1
InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
0.0
77829.734
0.0
0.0
77829.734
0.0
0.0
77829.734
0.0
305.105
12.33
12.33
0
16
12-Hydroxyjasmonate sulfate
0.0
0.0
135382.19
0.0
0.0
135382.19
0.0
0.0
135382.19
433.2592
37.86
37.86
0
26
NCGC00381088-01_C42H54O23_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H](CO)[C@H]3OC(=O)\\C=C\\C4=CC=C(O)C=C4)O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5OC(=O)/C=C/C6=CC=C(O)C=C6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C42H54O23/c1-18-28(50)30(52)32(54)39(57-18)62-35-19(2)58-40(33(55)31(35)53)63-37-34(56)41(59-25(16-44)36(37)60-26(48)13-7-20-3-9-22(46)10-4-20)65-42(17-45)38(29(51)24(15-43)64-42)61-27(49)14-8-21-5-11-23(47)12-6-21/h3-14,18-19,24-25,28-41,43-47,50-56H,15-17H2,1-2H3/b13-7+,14-8+/t18-,19-,24+,25+,28-,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-/m0/s1
115020.63
0.0
0.0
115020.63
0.0
0.0
115020.63
0.0
0.0
515.0772
11.6
11.6
0
1
Luteolin-7,3'-di-O-glucoside - 50eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
121898.23
0.0
832670.8
121898.23
0.0
832670.8
121898.23
0.0
832670.8
272.9577
1.15
1.15
0
38
(S)-MALATE
OC(=O)C[C@@H](C(=O)O)O
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
295337.5
0.0
0.0
295337.5
0.0
0.0
295337.5
0.0
0.0
351.0745
3.2
3.2
0
1
Chlorogenic acid - 40.0 eV
c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)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
4440406.0
0.0
0.0
4440406.0
0.0
0.0
4440406.0
0.0
0.0
447.0903
11.6
11.6
0
1
Massbank:PR305576 Luteolin-7-O-glucoside
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2
442167.9
0.0
0.0
442167.9
0.0
0.0
442167.9
0.0
0.0
385.1161
2.47
2.47
0
1
CHLOROGENIC ACID
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
0.0
0.0
107376.234
0.0
0.0
107376.234
0.0
0.0
107376.234
713.1135
16.24
16.24
0
30
2152123.8
0.0
0.0
2152123.8
0.0
0.0
2152123.8
0.0
0.0
278.1253
1.56
1.56
0
10
Massbank:PR303058 Petunidin-3-O-beta-glucoside
COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
0.0
169170.9
0.0
0.0
169170.9
0.0
0.0
169170.9
0.0
850.1675
29.39
29.39
0
25
0.0
35845.08
0.0
0.0
35845.08
0.0
0.0
35845.08
0.0
305.1053
11.48
11.48
0
16
102149.46
57959.035
0.0
102149.46
57959.035
0.0
102149.46
57959.035
0.0
521.13
14.03
14.03
0
37
Isorhamnetin-3-O-b-D-Glucoside
1173343.2
833844.06
1567517.2
1173343.2
833844.06
1567517.2
1173343.2
833844.06
1567517.2
540.3297
38.29
38.29
0
19
PE(16:0/18:0); [M-H]- C39H77N1O8P1
nan
nan
0.0
0.0
7956615.0
0.0
0.0
7956615.0
0.0
0.0
7956615.0
359.0766
18.9
18.9
0
2
rosmarinic acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
142039.58
0.0
0.0
142039.58
0.0
0.0
142039.58
641.1656
36.36
36.36
0
29
1242482.5
0.0
0.0
1242482.5
0.0
0.0
1242482.5
0.0
0.0
367.1025
5.46
5.46
0
11
Methyl chlorogenate
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)cc2)C1
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
1600374.4
1811348.5
1414424.4
1600374.4
1811348.5
1414424.4
1600374.4
1811348.5
1414424.4
293.1748
35.65
35.65
0
20
4(RS)-ST-del5-8-NeuroF
O[C@@H]1CC([C@H](/C=C/C(O)CCC(O)=O)O)O[C@H]1C/C=C\\C/C=C\\C/C=C\\CC
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-20-19(25)16-21(28-20)18(24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19-,20+,21?/m0/s1
0.0
0.0
319570.34
0.0
0.0
319570.34
0.0
0.0
319570.34
477.2848
37.22
37.22
0
26
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H24O9/c25-17-10-6-16(7-11-17)8-12-19(26)31-14-18-21(28)22(29)23(30)24(32-18)33-20(27)13-9-15-4-2-1-3-5-15/h1-13,18,21-25,28-30H,14H2/b12-8+,13-9+/t18-,21-,22+,23-,24+/m1/s1
0.0
0.0
144866.48
0.0
0.0
144866.48
0.0
0.0
144866.48
677.1269
10.23
10.23
0
1
[(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34?,35-,36-/m0/s1
47845.664
74728.4
46007.42
47845.664
74728.4
46007.42
47845.664
74728.4
46007.42
487.0654
28.51
28.51
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
111441.17
0.0
0.0
111441.17
0.0
0.0
111441.17
895.1698
16.77
16.77
0
49
0.0
332061.06
109975.8
0.0
332061.06
109975.8
0.0
332061.06
109975.8
311.0553
15.24
15.24
0
24
0.0
204563.12
152142.8
0.0
204563.12
152142.8
0.0
204563.12
152142.8
731.1597
20.87
20.87
0
30
0.0
0.0
336474.72
0.0
0.0
336474.72
0.0
0.0
336474.72
551.1196
28.22
28.22
0
31
Monomethyl lithospermate
COC(=O)C1c2c(/C=C/C(=O)OC(Cc3cc(O)c(O)cc3)C(=O)O)ccc(O)c2OC1c1cc(O)c(O)cc1
InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+
543078.3
0.0
0.0
543078.3
0.0
0.0
543078.3
0.0
0.0
479.1224
2.28
2.28
0
1
Massbank:PR309013 Coumaroyl quinic acid (isomer of 758, 760)
O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC2=CC=C(O)C=C2
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)
0.0
193565.34
0.0
0.0
193565.34
0.0
0.0
193565.34
0.0
429.0703
1.76
1.76
0
32
0.0
61441.83
0.0
0.0
61441.83
0.0
0.0
61441.83
0.0
351.1354
35.66
35.66
0
20
1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate
CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(=N)O
InChI=1S/C14H21N3O4/c1-9(21-13(15)20)8-14-5-3-7-17(14)11(18)10-4-2-6-16(10)12(14)19/h9-10H,2-8H2,1H3,(H2,15,20)
0.0
41406.406
0.0
0.0
41406.406
0.0
0.0
41406.406
0.0
397.1123
20.36
20.36
0
11
gentisic acid 5-O-beta-glucoside
O=C(O)c1c(O)ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
877406.7
357707.06
1545041.4
877406.7
357707.06
1545041.4
877406.7
357707.06
1545041.4
373.0917
29.56
29.56
0
11
Massbank:PR307093 trans-Caffeic acid
OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
0.0
0.0
390783.38
0.0
0.0
390783.38
0.0
0.0
390783.38
681.168
20.98
20.98
0
1
Episyringaresinol 4'-O-beta-D-glncopyranoside
OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3
0.0
154003.69
0.0
0.0
154003.69
0.0
0.0
154003.69
0.0
121.0289
5.42
5.42
0
11
1-HYDROXYPYRENE
Oc1c2ccc3cccc4c3c2c(cc1)cc4
InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
855532.2
0.0
0.0
855532.2
0.0
0.0
855532.2
0.0
0.0
675.3586
36.59
36.59
0
9
0.0
43709.8
0.0
0.0
43709.8
0.0
0.0
43709.8
0.0
305.1052
11.94
11.94
0
16
0.0
0.0
63389.27
0.0
0.0
63389.27
0.0
0.0
63389.27
417.0354
19.13
19.13
0
11
Caffeic acid phenethyl ester
O=C(/C=C/c1cc(O)c(O)cc1)OCCc1ccccc1
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
0.0
140687.19
0.0
0.0
140687.19
0.0
0.0
140687.19
0.0
473.1077
29.35
29.35
0
1
Massbank:PR306057 Apigenin-7-O-glucoside|Apigetrin|Cosmosiin|5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
0.0
0.0
83730.85
0.0
0.0
83730.85
0.0
0.0
83730.85
615.1551
11.22
11.22
0
1
73379.35
292711.38
0.0
73379.35
292711.38
0.0
73379.35
292711.38
0.0
491.0965
9.66
9.66
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
364553.84
0.0
0.0
364553.84
0.0
0.0
364553.84
623.1963
9.75
9.75
0
2
Acteoside
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
0.0
85846.67
0.0
0.0
85846.67
0.0
0.0
85846.67
0.0
711.0989
26.45
26.45
0
31
0.0
445301.16
443681.72
0.0
445301.16
443681.72
0.0
445301.16
443681.72
739.1265
27.27
27.27
0
3
0.0
0.0
53788.613
0.0
0.0
53788.613
0.0
0.0
53788.613
675.1392
15.75
15.75
0
1
Kakkalide
O=C1C(=COC=2C=C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(OC)=CC5
InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3
0.0
0.0
182529.69
0.0
0.0
182529.69
0.0
0.0
182529.69
521.1296
14.17
14.17
0
37
1,5-Dicaffeoylquinic acid
0.0
99072.59
0.0
0.0
99072.59
0.0
0.0
99072.59
0.0
713.1127
26.69
26.69
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
0.0
0.0
118654.67
0.0
0.0
118654.67
0.0
0.0
118654.67
347.151
12.32
12.32
0
59
0.0
656001.1
370770.75
0.0
656001.1
370770.75
0.0
656001.1
370770.75
325.0709
30.25
30.25
0
11
Trans ferulic acid
0.0
0.0
1097874.2
0.0
0.0
1097874.2
0.0
0.0
1097874.2
397.1172
3.95
3.95
0
17
97925.35
0.0
0.0
97925.35
0.0
0.0
97925.35
0.0
0.0
357.0585
18.64
18.64
0
2
rosmarinic acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
460448.53
0.0
0.0
460448.53
0.0
0.0
460448.53
367.1033
4.33
4.33
0
1
methyl chlorogenate
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
0.0
68487.46
0.0
0.0
68487.46
0.0
0.0
68487.46
0.0
369.1441
7.64
7.64
0
11
NCGC00168916-02!6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one [IIN-based: Match]
COC1=CC(=O)OC(CCC2=CC3=C(OCO3)C=C2)=C1
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-8H,2,4,9H2,1H3
440427.62
0.0
98798.86
440427.62
0.0
98798.86
440427.62
0.0
98798.86
431.0969
16.81
16.81
0
1
Apigenin-7-O-glucoside (Apigetrin) - 40eV
c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
0.0
61212.6
0.0
0.0
61212.6
0.0
0.0
61212.6
0.0
179.0338
18.01
18.01
0
11
Caffeic Acid
C1=CC(=C(C=C1/C=C/C(=O)O)O)O
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
0.0
511414.78
3536807.2
0.0
511414.78
3536807.2
0.0
511414.78
3536807.2
493.1123
21.71
21.71
0
13
Salvianolic acid A
O=C(/C=C/c1c(/C=C/c2cc(O)c(O)cc2)c(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
0.0
797185.7
0.0
0.0
797185.7
0.0
0.0
797185.7
0.0
431.096
17.51
17.51
0
1
Massbank:PR306046 Apigenin-7-O-glucoside|Apigetrin|Cosmosiin|5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
0.0
0.0
125502.96
0.0
0.0
125502.96
0.0
0.0
125502.96
651.1132
15.08
15.08
0
1
5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
0.0
274230.16
157108.52
0.0
274230.16
157108.52
0.0
274230.16
157108.52
489.0822
28.01
28.01
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
249403.22
0.0
283828.6
249403.22
0.0
283828.6
249403.22
0.0
283828.6
679.3911
38.42
38.42
0
9
0.0
0.0
80406.59
0.0
0.0
80406.59
0.0
0.0
80406.59
667.1047
9.15
9.15
0
1
[(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34?,35-,36-/m0/s1
0.0
157440.17
0.0
0.0
157440.17
0.0
0.0
157440.17
0.0
313.0706
18.05
18.05
0
2
Massbank:PR305753 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
0.0
143555.5
0.0
0.0
143555.5
0.0
0.0
143555.5
785.2504
7.5
7.5
0
2
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+
0.0
0.0
244106.88
0.0
0.0
244106.88
0.0
0.0
244106.88
677.1413
36.73
36.73
0
29
83229.58
0.0
0.0
83229.58
0.0
0.0
83229.58
0.0
0.0
505.0512
10.84
10.84
0
1
Luteolin-7,3'-di-O-glucoside - 50eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
112315.016
0.0
0.0
112315.016
0.0
0.0
112315.016
0.0
0.0
363.1457
6.18
6.18
0
22
72627.68
0.0
0.0
72627.68
0.0
0.0
72627.68
0.0
0.0
661.1331
9.72
9.72
0
1
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
253944.53
0.0
290120.25
253944.53
0.0
290120.25
253944.53
0.0
290120.25
725.3964
38.42
38.42
0
9
Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 45.8016eV
nan
nan
167849.44
0.0
237801.23
167849.44
0.0
237801.23
167849.44
0.0
237801.23
291.1957
37.59
37.59
0
20
1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate
CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(=N)O
InChI=1S/C14H21N3O4/c1-9(21-13(15)20)8-14-5-3-7-17(14)11(18)10-4-2-6-16(10)12(14)19/h9-10H,2-8H2,1H3,(H2,15,20)
0.0
399445.3
0.0
0.0
399445.3
0.0
0.0
399445.3
0.0
315.0757
2.5
2.5
0
11
Arbutin - 40.0 eV
c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
0.0
0.0
1114183.2
0.0
0.0
1114183.2
0.0
0.0
1114183.2
741.1476
18.5
18.5
0
18
ROSMARINIC_ACID
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
0.0
177959.81
0.0
0.0
177959.81
0.0
0.0
177959.81
983.2809
20.03
20.03
0
57
0.0
5539955.0
6682042.0
0.0
5539955.0
6682042.0
0.0
5539955.0
6682042.0
717.1423
27.46
27.46
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
0.0
0.0
365697.94
0.0
0.0
365697.94
0.0
0.0
365697.94
323.1367
2.41
2.41
0
41
trehalose
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/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
0.0
603485.1
514404.56
0.0
603485.1
514404.56
0.0
603485.1
514404.56
395.0541
18.49
18.49
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
446288.94
0.0
775254.06
446288.94
0.0
775254.06
446288.94
0.0
775254.06
566.3462
38.69
38.69
0
19
PE(18:1/20:1); [M-H]- C43H81N1O8P1
nan
nan
0.0
0.0
136286.48
0.0
0.0
136286.48
0.0
0.0
136286.48
381.1219
5.29
5.29
0
7
0.0
262526.6
0.0
0.0
262526.6
0.0
0.0
262526.6
0.0
505.0782
30.76
30.76
0
15
ethyl 3-amino-4-(2-furyl)-6-(2-thienyl)furo[2,3-b]pyridine-2-carboxylate
CCOC(=O)c1c(N)c2c(nc(-c3cccs3)cc2-c2ccco2)o1
InChI=1S/C18H14N2O4S/c1-2-22-18(21)16-15(19)14-10(12-5-3-7-23-12)9-11(20-17(14)24-16)13-6-4-8-25-13/h3-9H,2,19H2,1H3
2349752.0
0.0
0.0
2349752.0
0.0
0.0
2349752.0
0.0
0.0
292.1412
1.56
1.56
0
10
Polydatin
OCC(O1)C(O)C(O)C(O)C1OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O)=C2
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+
0.0
0.0
3002348.0
0.0
0.0
3002348.0
0.0
0.0
3002348.0
717.1421
16.37
16.37
0
30
56767.434
140167.73
116132.4
56767.434
140167.73
116132.4
56767.434
140167.73
116132.4
513.0796
28.39
28.39
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
999226.2
0.0
0.0
999226.2
0.0
0.0
999226.2
367.1038
5.02
5.02
0
1
3-O-Feruloylquinic acid
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
556090.7
0.0
1435340.6
556090.7
0.0
1435340.6
556090.7
0.0
1435340.6
564.3299
37.63
37.63
0
19
1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) - 39.9124eV
C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
0.0
0.0
1036651.44
0.0
0.0
1036651.44
0.0
0.0
1036651.44
507.2963
39.34
39.34
0
46
NCGC00385001-01!5-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxypentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1cc(O)c(O)cc1
InChI=1S/C29H40O7/c1-19-11-14-29(3)22(27(34)35)5-4-6-25(29)28(19,2)15-12-21(13-16-30)18-36-26(33)10-8-20-7-9-23(31)24(32)17-20/h5,7-10,17,19,21,25,30-32H,4,6,11-16,18H2,1-3H3,(H,34,35)/b10-8+
0.0
69120.55
216888.08
0.0
69120.55
216888.08
0.0
69120.55
216888.08
343.0817
23.88
23.88
0
2
Massbank:PR305705 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
2067522.0
4220838.0
8707527.0
2067522.0
4220838.0
8707527.0
2067522.0
4220838.0
8707527.0
359.0743
17.95
17.95
0
2
rosmarinic acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
34788.492
0.0
0.0
34788.492
0.0
0.0
34788.492
0.0
350.1227
10.13
10.13
0
51
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate
C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)C(O)CO
InChI=1S/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13?,14-,16-,17+,18-,20+/m1/s1
132147.14
0.0
138396.56
132147.14
0.0
138396.56
132147.14
0.0
138396.56
727.4143
39.94
39.94
0
9
Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 45.8016eV
nan
nan
330464.72
0.0
561831.7
330464.72
0.0
561831.7
330464.72
0.0
561831.7
395.0509
18.01
18.01
0
2
rosmarinic acid
O=C(C=Cc1cc(O)c(O)cc1)OC(Cc1cc(O)c(O)cc1)C(=O)O
"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1"
67645.586
0.0
0.0
67645.586
0.0
0.0
67645.586
0.0
0.0
661.1364
9.52
9.52
0
4
Ala-aMCA
C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1
0.0
0.0
234810.73
0.0
0.0
234810.73
0.0
0.0
234810.73
769.253
14.87
14.87
0
14
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+
67816.914
0.0
0.0
67816.914
0.0
0.0
67816.914
0.0
0.0
510.0862
11.52
11.52
0
5
Luteolin-7,3'-di-O-glucoside - 20eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
324479.5
423389.1
0.0
324479.5
423389.1
0.0
324479.5
423389.1
0.0
137.0223
3.61
3.61
0
27
Massbank:FIO00673 3-Hydroxyanthranilic acid
OC(=O)c(c1)c(N)c(O)cc1
1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
0.0
44094.8
0.0
0.0
44094.8
0.0
0.0
44094.8
0.0
153.0183
5.17
5.17
0
11
HOMOGENTISIC ACID
C1=C(C=C(CC(=O)O)C(=C1)O)O
"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)"
0.0
1581834.0
56182.457
0.0
1581834.0
56182.457
0.0
1581834.0
56182.457
447.0917
16.5
16.5
0
1
Massbank:PR307138 Kaempferol 3-O-sophoroside
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2
0.0
484668.78
152086.94
0.0
484668.78
152086.94
0.0
484668.78
152086.94
983.2044
28.19
28.19
0
8
983234.2
0.0
1523738.6
983234.2
0.0
1523738.6
983234.2
0.0
1523738.6
337.0922
4.56
4.56
0
1
MEGxp0_001651 (Chimeric precursor selection)
CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O
InChI=1S/C20H34O4/c1-14(11-18(23)24)7-9-19(3)15(2)8-10-20(13-22)16(12-21)5-4-6-17(19)20/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)
0.0
34815.9
0.0
0.0
34815.9
0.0
0.0
34815.9
0.0
255.8205
10.92
10.92
0
6
0.0
0.0
63728.19
0.0
0.0
63728.19
0.0
0.0
63728.19
517.0786
30.13
30.13
0
44
Spectral Match to Rosmarinic acid from NIST14
nan
nan
168532.56
0.0
0.0
168532.56
0.0
0.0
168532.56
0.0
0.0
313.0687
18.68
18.68
0
2
Plantamajoside
O=C(/C=C/c1cc(O)c(O)cc1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2cc(O)c(O)cc2)O[C@@H]1CO
InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
0.0
0.0
2680236.8
0.0
0.0
2680236.8
0.0
0.0
2680236.8
491.0972
28.22
28.22
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
399090.84
0.0
0.0
399090.84
0.0
0.0
399090.84
311.0771
4.13
4.13
0
45
0.0
601165.44
544669.56
0.0
601165.44
544669.56
0.0
601165.44
544669.56
671.1386
27.48
27.48
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
67664.67
0.0
0.0
67664.67
0.0
0.0
67664.67
0.0
0.0
497.0812
18.24
18.24
0
1
Massbank:FIO01056 Diosmin
c(O)(c3)c(C(=O)2)c(cc3O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H](O5)[C@H](O)[C@@H]([C@H]([C@@H]5C)O)O)4)OC(=C2)c(c1)ccc(c1O)OC
1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
415647.25
0.0
0.0
415647.25
0.0
0.0
415647.25
0.0
0.0
895.1896
10.81
10.81
0
5
Luteolin-7,3'-di-O-glucoside - 20eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
9344284.0
1077685.9
667967.56
9344284.0
1077685.9
667967.56
9344284.0
1077685.9
667967.56
290.0899
2.08
2.08
0
10
Massbank:PR309145 N-Fructosyl isoleucine
O=C(O)C(NCC1(O)(OC(CO)C(O)C1(O)))C(C)CC
1S/C12H23NO7/c1-3-6(2)8(11(17)18)13-5-12(19)10(16)9(15)7(4-14)20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)
0.0
67477.55
154073.03
0.0
67477.55
154073.03
0.0
67477.55
154073.03
463.0875
11.59
11.59
0
1
Massbank:PR309227 Flavonol base + 3O, O-Hex
O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C=C4
1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
388049.78
0.0
0.0
388049.78
0.0
0.0
388049.78
0.0
0.0
729.1677
2.97
2.97
0
50
phellopterin
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
632396.06
0.0
4228939.0
632396.06
0.0
4228939.0
632396.06
0.0
4228939.0
491.0964
28.47
28.47
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
2280436.0
0.0
0.0
2280436.0
0.0
0.0
2280436.0
0.0
133.0154
1.68
1.68
0
34
TARTRATE
O[C@@H]([C@H](O)C(O)=O)C(O)=O
"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1"
0.0
0.0
426123.62
0.0
0.0
426123.62
0.0
0.0
426123.62
652.1597
20.12
20.12
0
1
Massbank:FIO00178 Kaempferol-7-neohesperidoside
O([C@H]5C)[C@H]([C@@H]([C@@H]([C@H]5O)O)O)O[C@H]([C@H]4O)[C@@H](O[C@@H]([C@H]4O)CO)Oc(c3)cc(O1)c(c3O)C(C(=C(c(c2)ccc(O)c2)1)O)=O
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
233737.8
0.0
266412.94
233737.8
0.0
266412.94
233737.8
0.0
266412.94
677.3737
37.37
37.37
0
9
0.0
57378.625
0.0
0.0
57378.625
0.0
0.0
57378.625
0.0
633.3383
39.08
39.08
0
4
0.0
0.0
128604.336
0.0
0.0
128604.336
0.0
0.0
128604.336
672.1418
26.71
26.71
0
31
0.0
0.0
2955859.0
0.0
0.0
2955859.0
0.0
0.0
2955859.0
577.1312
31.5
31.5
0
1
[6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-10-24(35)40-13-23-25(36)27(38)28(39)30(43-23)42-21-9-7-17-19(33)12-22(41-29(17)26(21)37)15-4-8-18(32)20(34)11-15/h1-12,23,25,27-28,30-32,34,36-39H,13H2/b10-3+
548944.2
0.0
0.0
548944.2
0.0
0.0
548944.2
0.0
0.0
395.0502
18.6
18.6
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
164857.97
828090.9
910456.4
164857.97
828090.9
910456.4
164857.97
828090.9
910456.4
537.1022
9.66
9.66
0
23
109365.484
0.0
0.0
109365.484
0.0
0.0
109365.484
0.0
0.0
505.0497
11.52
11.52
0
1
Luteolin-7,3'-di-O-glucoside - 50eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
0.0
0.0
75708.78
0.0
0.0
75708.78
0.0
0.0
75708.78
391.1028
11.14
11.14
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
0.0
241390.81
0.0
0.0
241390.81
0.0
0.0
241390.81
615.1474
12.61
12.61
0
1
Massbank:PR306410 Naringenin-7-O-glucoside
OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
0.0
0.0
248788.95
0.0
0.0
248788.95
0.0
0.0
248788.95
723.1692
35.81
35.81
0
1
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
O[C@@H]([C@H](COC(/C=C/c(cc1)ccc1O)=O)O[C@@H]([C@H]1OC(/C=C/c(cc2)ccc2O)=O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)[C@H]1O
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/t32-,36+,37-,38-,39-/m0/s1
0.0
81013.41
0.0
0.0
81013.41
0.0
0.0
81013.41
0.0
397.112
20.88
20.88
0
11
gentisic acid 5-O-beta-glucoside
O=C(O)c1c(O)ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
0.0
0.0
126109.24
0.0
0.0
126109.24
0.0
0.0
126109.24
632.3177
37.62
37.62
0
35
1549040.9
1639345.1
2814790.5
1549040.9
1639345.1
2814790.5
1549040.9
1639345.1
2814790.5
387.1141
1.53
1.53
0
41
Arabitol
C([C@H](C([C@@H](CO)O)O)O)O
"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1"
1132452.1
503668.38
2867601.5
1132452.1
503668.38
2867601.5
1132452.1
503668.38
2867601.5
165.0411
1.79
1.79
0
21
ARABINOSE
C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1"
0.0
0.0
379460.03
0.0
0.0
379460.03
0.0
0.0
379460.03
577.1327
32.98
32.98
0
1
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
O[C@@H]([C@H](COC(/C=C/c(cc1)ccc1O)=O)O[C@@H]([C@H]1OC(/C=C/c(cc2)ccc2O)=O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)[C@H]1O
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)37(48)38(53-34(46)16-6-22-3-11-25(41)12-4-22)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/t32-,36+,37-,38-,39-/m0/s1
0.0
36680.36
0.0
0.0
36680.36
0.0
0.0
36680.36
0.0
305.1052
11.02
11.02
0
16
ETHYL SULFATE
CCOS(=O)(=O)O
"InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)"
0.0
0.0
831144.6
0.0
0.0
831144.6
0.0
0.0
831144.6
741.1392
18.97
18.97
0
2
ROSMARINIC_ACID
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
1860319.2
440067.25
0.0
1860319.2
440067.25
0.0
1860319.2
440067.25
0.0
285.0392
28.84
28.84
0
43
Massbank:PR306202 Eriodictyol
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1
1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
0.0
736387.1
0.0
0.0
736387.1
0.0
0.0
736387.1
0.0
439.0909
1.91
1.91
0
16
INOSINE 5'-PHOSPHATE
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)
0.0
0.0
2590000.5
0.0
0.0
2590000.5
0.0
0.0
2590000.5
717.1491
18.61
18.61
0
2
Massbank:PR308806 Rosmarinic acid
OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
95651.31
90911.875
0.0
95651.31
90911.875
0.0
95651.31
90911.875
731.1238
27.33
27.33
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
851738.56
0.0
1738487.5
851738.56
0.0
1738487.5
851738.56
0.0
1738487.5
721.3637
36.58
36.58
0
9
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
0.0
0.0
102996.2
0.0
0.0
102996.2
0.0
0.0
102996.2
513.0803
28.22
28.22
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
1342659.9
0.0
0.0
1342659.9
0.0
0.0
1342659.9
0.0
0.0
895.1878
11.6
11.6
0
5
Luteolin-7,3'-di-O-glucoside - 20eV
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
0.0
0.0
410224.34
0.0
0.0
410224.34
0.0
0.0
410224.34
623.1964
13.53
13.53
0
2
[4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI=1S/C35H46O20/c1-14-24(42)28(46)32(55-34-29(47)27(45)25(43)21(12-36)52-34)35(51-14)54-31-26(44)22(13-50-23(41)7-4-15-2-5-17(37)19(39)10-15)53-33(30(31)48)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+
0.0
255298.67
168169.88
0.0
255298.67
168169.88
0.0
255298.67
168169.88
361.0477
30.25
30.25
0
11
537045-51-5
COC(=O)C1=C(C)Nc2c(c(=O)nc(SC)[nH]2)C1c1ccc(F)cc1
InChI=1S/C17H16FN3O3S/c1-8-11(16(23)24-2)12(9-4-6-10(18)7-5-9)13-14(19-8)20-17(25-3)21-15(13)22/h4-7,12H,1-3H3,(H2,19,20,21,22)
171043.92
136876.64
624105.8
171043.92
136876.64
624105.8
171043.92
136876.64
624105.8
343.0817
24.62
24.62
0
2
rosmarinic acid
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
0.0
72840.8
0.0
0.0
72840.8
0.0
0.0
72840.8
0.0
369.1451
10.69
10.69
0
11
Sternbin
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2=O
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3
62258.297
0.0
0.0
62258.297
0.0
0.0
62258.297
0.0
0.0
809.2452
11.25
11.25
0
48
0.0
23715.402
0.0
0.0
23715.402
0.0
0.0
23715.402
0.0
409.0703
25.21
25.21
0
28
14552.476
0.0
0.0
14552.476
0.0
0.0
14552.476
0.0
0.0
255.8212
0.44
0.44
0
55
0.0
150275.5
102418.72
0.0
150275.5
102418.72
0.0
150275.5
102418.72
489.0809
9.59
9.59
0
8
(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid
O=C(/C=C/c1cc(O)c2oc(-c3cc(O)c(O)cc3)c(C(=O)O[C@H](Cc3cc(O)c(O)cc3)C(=O)O)c2c1)O[C@H](Cc1cc(O)c(O)cc1)C(=O)O
InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1
0.0
0.0
50325.004
0.0
0.0
50325.004
0.0
0.0
50325.004
667.1393
27.58
27.58
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
0.0
442991.53
0.0
0.0
442991.53
0.0
0.0
442991.53
0.0
431.0969
16.94
16.94
0
1
Massbank:PR306069 Apigenin-7-O-glucoside|Apigetrin|Cosmosiin|5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
0.0
518058.9
0.0
0.0
518058.9
0.0
0.0
518058.9
0.0
467.0722
17.47
17.47
0
1
Massbank:TY000187 Apigenin-7-O-glucoside|Apigetrin|Cosmosiin|5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
0.0
0.0
1148628.0
0.0
0.0
1148628.0
0.0
0.0
1148628.0
353.0895
3.47
3.47
0
1
Chlorogenic Acid
46361.23
0.0
0.0
46361.23
0.0
0.0
46361.23
0.0
0.0
174.955
0.57
0.57
0
53
314586.56
286623.3
998326.94
314586.56
286623.3
998326.94
314586.56
286623.3
998326.94
313.0708
32.66
32.66
0
2
Massbank:PR305712 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
0.0
123573.07
0.0
0.0
123573.07
0.0
0.0
123573.07
381.122
4.71
4.71
0
7
Massbank:PR309344 Licodione base + 2Prenyl
O=C(C=C(O)C=1C=CC(O)=C(C=1)CC=C(C)C)C=2C=C(C(O)=CC=2(O))CC=C(C)C
1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-14,26-28,30H,7-8H2,1-4H3
0.0
0.0
134934.53
0.0
0.0
134934.53
0.0
0.0
134934.53
709.2336
32.9
32.9
0
58
0.0
0.0
156614.81
0.0
0.0
156614.81
0.0
0.0
156614.81
565.3508
39.3
39.3
0
4
Ala-aMCA
C[C@H](CCC(N[C@@H](C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI=1S/C27H45NO6/c1-14(5-8-21(30)28-15(2)25(33)34)17-6-7-18-22-19(10-12-26(17,18)3)27(4)11-9-16(29)13-20(27)23(31)24(22)32/h14-20,22-24,29,31-32H,5-13H2,1-4H3,(H,28,30)(H,33,34)/t14-,15?,16-,17-,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1
0.0
0.0
85989.445
0.0
0.0
85989.445
0.0
0.0
85989.445
556.3193
38.7
38.7
0
19
9114859.0
7941207.5
655155.94
9114859.0
7941207.5
655155.94
9114859.0
7941207.5
655155.94
195.0515
1.82
1.82
0
21
L-(?)-Sorbose - 40.0 eV
C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
0.0
142453.58
0.0
0.0
142453.58
0.0
0.0
142453.58
0.0
509.0853
29.35
29.35
0
1
Massbank:PR306069 Apigenin-7-O-glucoside|Apigetrin|Cosmosiin|5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
150779.95
252163.81
595613.5
150779.95
252163.81
595613.5
150779.95
252163.81
595613.5
161.0234
18.68
18.68
0
2
7,3',4'-Trihydroxyflavone
O=c1cc(-c2cc(O)c(O)cc2)oc2c1ccc(O)c2
InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
0.0
0.0
184274.9
0.0
0.0
184274.9
0.0
0.0
184274.9
326.901
1.32
1.32
0
38
Bafilomycin Cl
CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)O)O)O)OC)C
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)
245962.23
364258.72
95635.625
245962.23
364258.72
95635.625
245962.23
364258.72
95635.625
137.0237
15.52
15.52
0
40
2,4-Dihydroxybenzoic acid - 40.0 eV
c1cc(c(cc1O)O)C(=O)O
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
314748.06
0.0
0.0
314748.06
0.0
0.0
314748.06
0.0
0.0
607.1615
17.72
17.72
0
1
Massbank:FIO01058 Diosmin
c(O)(c3)c(C(=O)2)c(cc3O[C@H](O4)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H](O5)[C@H](O)[C@@H]([C@H]([C@@H]5C)O)O)4)OC(=C2)c(c1)ccc(c1O)OC
1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
228625.72
0.0
0.0
228625.72
0.0
0.0
228625.72
0.0
0.0
483.0682
10.68
10.68
0
1
Massbank:PR306882 Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha
CC1OC(OC2C(O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2O)C(O)C(O)C1O
1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3
148820.7
0.0
149501.03
148820.7
0.0
149501.03
148820.7
0.0
149501.03
313.07
17.9
17.9
0
2
Massbank:PR305739 Rosmarinic acid
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1
1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)
0.0
115090.59
411060.8
0.0
115090.59
411060.8
0.0
115090.59
411060.8
349.048
32.66
32.66
0
2
apiosylskimmin
O=c1ccc2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1
0.0
0.0
145259.02
0.0
0.0
145259.02
0.0
0.0
145259.02
639.1553
15.71
15.71
0
1
5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O
InChI=1S/C22H22O11/c1-8-14(25)17(28)18(29)22(31-8)33-21-16(27)13-11(24)7-12(30-2)15(26)20(13)32-19(21)9-3-5-10(23)6-4-9/h3-8,14,17-18,22-26,28-29H,1-2H3/t8-,14-,17+,18+,22-/m0/s1
0.0
107645.8
0.0
0.0
107645.8
0.0
0.0
107645.8
0.0
463.0876
12.02
12.02
0
1
NCGC00385782-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C2=C(O)C=C3O[C@@H]([C@@H](O)C(=O)C3=C2O)C4=CC(O)=C(O)C=C4
InChI=1S/C21H22O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-27,29-31H,5H2/t11-,14-,17+,18+,19-,20-,21?/m1/s1
0.0
22763.04
97072.484
0.0
22763.04
97072.484
0.0
22763.04
97072.484
383.0773
25.21
25.21
0
8
caftaric acid
O=C(/C=C/c1cc(O)c(O)cc1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
795029.44
0.0
1245203.0
795029.44
0.0
1245203.0
795029.44
0.0
1245203.0
559.3115
37.93
37.93
0
42
Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT) - 39.7245eV
nan
nan
6682325.5
0.0
9813914.0
6682325.5
0.0
9813914.0
6682325.5
0.0
9813914.0
353.0882
2.96
2.96
0
1
Chlorogenic Acid
0.0
105371.945
0.0
0.0
105371.945
0.0
0.0
105371.945
0.0
540.3318
38.01
38.01
0
19
Massbank:PR309158 LPC 18:2
O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCC=CCCCCC
1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3
116155.99
0.0
0.0
116155.99
0.0
0.0
116155.99
0.0
0.0
675.1481
16.45
16.45
0
1
Diosmin - 40eV
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)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
0.0
2222921.8
0.0
0.0
2222921.8
0.0
0.0
2222921.8
0.0
718.1486
27.49
27.49
0
31
0.0
0.0
64175.805
0.0
0.0
64175.805
0.0
0.0
64175.805
607.1272
10.15
10.15
0
1
Rutin
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
0.0
0.0
51257.15
0.0
0.0
51257.15
0.0
0.0
51257.15
409.0687
25.34
25.34
0
28
0.0
0.0
50499.516
0.0
0.0
50499.516
0.0
0.0
50499.516
174.9552
0.21
0.21
0
53
0.0
184799.78
104550.516
0.0
184799.78
104550.516
0.0
184799.78
104550.516
323.0553
30.27
30.27
0
11
1-hydroxy-10-methylacridone
O=C1C=2C=CC=CC2N(C=3C=CC=C(O)C13)C
InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3
2172778.5
0.0
0.0
2172778.5
0.0
0.0
2172778.5
0.0
0.0
353.0881
3.2
3.2
0
1
CHLOROGENIC ACID
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
0.0
0.0
3441563.8
0.0
0.0
3441563.8
0.0
0.0
3441563.8
533.175
1.79
1.79
0
1
Chlorogenic Acid
0.0
0.0
128478.52
0.0
0.0
128478.52
0.0
0.0
128478.52
895.1689
16.97
16.97
0
49
0.0
0.0
194283.03
0.0
0.0
194283.03
0.0
0.0
194283.03
755.2382
12.82
12.82
0
2
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+
0.0
4775379.0
0.0
0.0
4775379.0
0.0
0.0
4775379.0
0.0
717.1415
17.12
17.12
0
30
0.0
92114.56
43870.664
0.0
92114.56
43870.664
0.0
92114.56
43870.664
711.0949
26.7
26.7
0
31
NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)\\C=C\\C2=CC=C(O)C3=C2C(C(O3)C4=CC=C(O)C(O)=C4)C(=O)O[C@H](CC5=CC(O)=C(O)C=C5)C(O)=O
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1
104728.01
0.0
0.0
104728.01
0.0
0.0
104728.01
0.0
0.0
727.1525
2.97
2.97
0
50
Chlorogenic acid
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
CWVRJTMFETXNAD-JUHZACGLSA-N
109095.125
274259.25
0.0
109095.125
274259.25
0.0
109095.125
274259.25
0.0
503.0958
30.81
30.81
0
15
876426.6
82624.16
769569.0
876426.6
82624.16
769569.0
876426.6
82624.16
769569.0
699.3813
38.02
38.02
0
9
Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 45.8016eV
nan
nan
0.0
0.0
168797.64
0.0
0.0
168797.64
0.0
0.0
168797.64
740.126
27.61
27.61
0
3
-15.994
-15
0.7483
0
8197
8816
43
Cosine
0.7483
0.0
0
0.8322
0
8197
9810
43
Cosine
0.8322
-1.003
-1
0.7341
0
6895
6894
2
Cosine
0.7341
-3.948
-3
0.8741
0
6385
4971
2
Cosine
0.8741
-0.004
0
0.8877
0
6385
6691
2
Cosine
0.8877
35.976
35
0.8578
0
6385
6497
2
Cosine
0.8578
-0.001
0
0.8895
0
6385
6530
2
Cosine
0.8895
-0.002
0
0.8681
0
6385
6460
2
Cosine
0.8681
-0.001
0
0.8652
0
6385
6833
2
Cosine
0.8652
35.975
35
0.8643
0
6385
6768
2
Cosine
0.8643
0.0
0
0.8982
0
6385
6730
2
Cosine
0.8982
37.992
37
0.9001
0
6385
6741
2
Cosine
0.9001
35.974
35
0.8741
0
6385
6870
2
Cosine
0.8741
0.002
0
0.732
0
3161
2880
45
Cosine
0.732
-328.062
-328
0.7946
0
5027
6749
2
Cosine
0.7946
0.0
0
0.7865
0
5027
4748
2
Cosine
0.7865
-3.951
-3
0.8456
0
5027
6888
2
Cosine
0.8456
15.994
15
0.8729
0
9810
8816
43
Cosine
0.8729
-0.002
0
0.71
0
10283
10639
56
Cosine
0.71
21.981
21
0.7595
0
7947
7958
44
Cosine
0.7595
4.032
4
0.7916
0
10817
10947
52
Cosine
0.7916
-2.015
-2
0.9666
0
8999
9003
11
Cosine
0.9666
45.958
45
0.7296
0
8999
6938
11
Cosine
0.7296
-3.974
-3
0.8838
0
8999
3429
11
Cosine
0.8838
-7.931
-7
0.7925
0
8999
3440
11
Cosine
0.7925
-1.932
-1
0.7241
0
8999
4948
11
Cosine
0.7241
-192.043
-192
0.799
0
8999
6525
11
Cosine
0.799
-37.991
-37
0.9135
0
8999
9000
11
Cosine
0.9135
45.955
45
0.7645
0
8999
6669
11
Cosine
0.7645
-1.932
-1
0.7586
0
8999
4965
11
Cosine
0.7586
-192.044
-192
0.7657
0
8999
6475
11
Cosine
0.7657
-30.013
-30
0.7947
0
7837
6560
2
Cosine
0.7947
280.112
280
0.7747
0
7837
4449
2
Cosine
0.7747
-30.014
-30
0.8132
0
7837
6644
2
Cosine
0.8132
-30.016
-30
0.8467
0
7837
6445
2
Cosine
0.8467
280.113
280
0.7545
0
7837
5186
2
Cosine
0.7545
88.099
88
0.8693
0
4108
4869
1
Cosine
0.8693
110.081
110
0.8887
0
4108
4850
1
Cosine
0.8887
15.997
15
0.8799
0
4108
5819
1
Cosine
0.8799
2.013
2
0.9683
0
4108
4296
1
Cosine
0.9683
-0.0
0
0.9718
0
4108
4319
1
Cosine
0.9718
-14.012
-14
0.8972
0
4108
5857
1
Cosine
0.8972
15.996
15
0.9532
0
4108
3883
1
Cosine
0.9532
15.995
15
0.8878
0
4108
3689
1
Cosine
0.8878
15.996
15
0.9126
0
4108
5457
1
Cosine
0.9126
146.058
146
0.8807
0
4108
6374
1
Cosine
0.8807
-23.017
-23
0.8485
0
4952
2498
27
Cosine
0.8485
-0.002
0
0.7521
0
7615
7377
11
Cosine
0.7521
0.001
0
0.777
0
2376
2127
1
Cosine
0.777
-37.995
-37
0.9295
0
6668
6691
2
Cosine
0.9295
362.099
362
0.9173
0
6668
6524
2
Cosine
0.9173
34.044
34
0.861
0
6668
4748
2
Cosine
0.861
37.992
37
0.9294
0
6668
6530
2
Cosine
0.9294
37.993
37
0.9374
0
6668
6460
2
Cosine
0.9374
-360.09
-360
0.9179
0
6668
6739
2
Cosine
0.9179
-363.11
-363
0.8818
0
6668
6750
2
Cosine
0.8818
-37.991
-37
0.9075
0
6668
6730
2
Cosine
0.9075
-37.993
-37
0.9412
0
6668
6833
2
Cosine
0.9412
-37.994
-37
0.9229
0
6668
6888
2
Cosine
0.9229
0.001
0
0.7398
0
5494
4366
4
Cosine
0.7398
47.983
47
0.8391
0
1110
393
41
Cosine
0.8391
-0.0
0
0.9434
0
1245
548
47
Cosine
0.9434
24.0
24
0.7274
0
12232
11829
35
Cosine
0.7274
23.997
23
0.711
0
11695
12011
19
Cosine
0.711
23.999
23
0.7567
0
11695
12230
19
Cosine
0.7567
-2.018
-2
0.7306
0
11695
12491
19
Cosine
0.7306
0.002
0
0.9484
0
6833
6691
2
Cosine
0.9484
324.106
324
0.8968
0
6833
6524
2
Cosine
0.8968
-0.001
0
0.9561
0
6833
6530
2
Cosine
0.9561
0.001
0
0.9568
0
6833
6460
2
Cosine
0.9568
322.097
322
0.9096
0
6833
6739
2
Cosine
0.9096
325.117
325
0.8686
0
6833
6750
2
Cosine
0.8686
-0.001
0
0.9266
0
6833
6730
2
Cosine
0.9266
-0.002
0
0.8972
0
6833
6888
2
Cosine
0.8972
-11.964
-11
0.7057
0
1856
430
10
Cosine
0.7057
2.052
2
0.7463
0
1856
522
10
Cosine
0.7463
-0.0
0
0.8866
0
1856
640
10
Cosine
0.8866
0.001
0
0.8283
0
1856
1108
10
Cosine
0.8283
-194.058
-194
0.763
0
6475
9003
11
Cosine
0.763
-0.0
0
0.7685
0
6475
6525
11
Cosine
0.7685
190.111
190
0.7052
0
6475
4965
11
Cosine
0.7052
21.981
21
0.7576
0
5360
5458
1
Cosine
0.7576
13.982
13
0.8427
0
2228
3470
1
Cosine
0.8427
-2.014
-2
0.9552
0
2228
2229
1
Cosine
0.9552
-2.016
-2
0.8563
0
2228
2449
1
Cosine
0.8563
356.111
356
0.7765
0
2228
2215
1
Cosine
0.7765
182.101
182
0.8315
0
2228
818
1
Cosine
0.8315
34.042
34
0.8935
0
2228
1740
1
Cosine
0.8935
2.016
2
0.7966
0
2228
1746
1
Cosine
0.7966
-0.001
0
0.9635
0
2228
2363
1
Cosine
0.9635
-2.014
-2
0.839
0
2228
2364
1
Cosine
0.839
-0.002
0
0.9321
0
2228
2473
1
Cosine
0.9321
-0.002
0
0.8554
0
2745
5598
40
Cosine
0.8554
-17.968
-17
0.7359
0
12820
11607
26
Cosine
0.7359
146.055
146
0.7239
0
3689
7196
1
Cosine
0.7239
31.992
31
0.8467
0
3689
5819
1
Cosine
0.8467
15.995
15
0.8896
0
3689
4319
1
Cosine
0.8896
1.983
1
0.7657
0
3689
5857
1
Cosine
0.7657
-0.001
0
0.9156
0
3689
3883
1
Cosine
0.9156
2.017
2
0.7524
0
3689
4536
1
Cosine
0.7524
31.992
31
0.9051
0
3689
5457
1
Cosine
0.9051
69.968
69
0.7217
0
10961
11800
20
Cosine
0.7217
-10.028
-10
0.78
0
10961
10960
20
Cosine
0.78
-67.989
-67
0.7186
0
10961
10959
20
Cosine
0.7186
-0.001
0
0.8666
0
8678
8636
31
Cosine
0.8666
166.064
166
0.7031
0
8678
8375
31
Cosine
0.7031
43.992
43
0.8074
0
8238
8163
31
Cosine
0.8074
0.001
0
0.7889
0
8238
8476
31
Cosine
0.7889
-47.009
-47
0.8471
0
8238
8482
31
Cosine
0.8471
-46.003
-46
0.7918
0
8238
8469
31
Cosine
0.7918
-43.99
-43
0.7572
0
8238
8375
31
Cosine
0.7572
-30.01
-30
0.7256
0
8238
9276
31
Cosine
0.7256
-120.02
-120
0.7283
0
5447
9677
2
Cosine
0.7283
-120.021
-120
0.729
0
5447
9937
2
Cosine
0.729
32.026
32
0.8325
0
5447
6785
2
Cosine
0.8325
0.0
0
0.8437
0
5447
5586
2
Cosine
0.8437
15.993
15
0.7622
0
5447
7768
2
Cosine
0.7622
146.056
146
0.7575
0
7196
3883
1
Cosine
0.7575
-15.998
-15
0.7419
0
7196
6374
1
Cosine
0.7419
-2.017
-2
0.7671
0
4201
4526
1
Cosine
0.7671
-0.0
0
0.787
0
4201
4536
1
Cosine
0.787
0.001
0
0.888
0
5804
5458
1
Cosine
0.888
146.055
146
0.7427
0
5804
6059
1
Cosine
0.7427
35.976
35
0.796
0
5804
5819
1
Cosine
0.796
32.011
32
0.7992
0
5804
5462
1
Cosine
0.7992
35.997
35
0.8069
0
5804
9574
1
Cosine
0.8069
104.043
104
0.7519
0
5804
8959
1
Cosine
0.7519
2.02
2
0.7867
0
5804
5040
1
Cosine
0.7867
21.983
21
0.8137
0
5804
5460
1
Cosine
0.8137
-30.011
-30
0.7974
0
5804
6273
1
Cosine
0.7974
-35.976
-35
0.8457
0
5804
5457
1
Cosine
0.8457
30.011
30
0.7251
0
5349
5450
14
Cosine
0.7251
0.001
0
0.8836
0
8375
8163
31
Cosine
0.8836
43.991
43
0.7321
0
8375
8476
31
Cosine
0.7321
-3.019
-3
0.7583
0
8375
8482
31
Cosine
0.7583
-2.013
-2
0.8386
0
8375
8469
31
Cosine
0.8386
-2.017
-2
0.9141
0
8375
8212
31
Cosine
0.9141
46.008
46
0.7649
0
8375
8474
31
Cosine
0.7649
47.99
47
0.8
0
8375
8506
31
Cosine
0.8
-226.048
-226
0.7146
0
2214
1483
1
Cosine
0.7146
-2.015
-2
0.8684
0
2214
2215
1
Cosine
0.8684
-171.995
-171
0.7388
0
2214
818
1
Cosine
0.7388
2.014
2
0.8776
0
2214
2127
1
Cosine
0.8776
0.0
0
0.7318
0
4980
4843
1
Cosine
0.7318
146.056
146
0.7385
0
4980
4526
1
Cosine
0.7385
144.04
144
0.7807
0
4980
4536
1
Cosine
0.7807
0.0
0
0.7236
0
4980
4950
1
Cosine
0.7236
144.044
144
0.8839
0
6374
4296
1
Cosine
0.8839
-94.001
-94
0.8303
0
6374
2449
1
Cosine
0.8303
146.058
146
0.8837
0
6374
4319
1
Cosine
0.8837
10.031
10
0.756
0
4023
4491
1
Cosine
0.756
15.998
15
0.7135
0
4023
5462
1
Cosine
0.7135
10.03
10
0.7298
0
4023
4173
1
Cosine
0.7298
0.001
0
0.8733
0
6873
6749
2
Cosine
0.8733
-21.976
-21
0.7431
0
6873
6894
2
Cosine
0.7431
-26.017
-26
0.7315
0
11551
11830
19
Cosine
0.7315
324.104
324
0.866
0
6524
6691
2
Cosine
0.866
-328.055
-328
0.8126
0
6524
4725
2
Cosine
0.8126
-324.106
-324
0.8785
0
6524
6460
2
Cosine
0.8785
324.107
324
0.8674
0
6524
6530
2
Cosine
0.8674
2.009
2
0.8554
0
6524
6739
2
Cosine
0.8554
-1.011
-1
0.8547
0
6524
6750
2
Cosine
0.8547
324.105
324
0.861
0
6524
6888
2
Cosine
0.861
0.0
0
0.0
0
6524
6560
2
MS1 annotation
[M-H]- [2M+HFA+FA]- dm/z=406.08733
2.0
86.086
86
0.8705
0
4296
4869
1
Cosine
0.8705
108.068
108
0.9066
0
4296
4850
1
Cosine
0.9066
108.067
108
0.885
0
4296
4641
1
Cosine
0.885
-2.013
-2
0.9768
0
4296
4319
1
Cosine
0.9768
86.086
86
0.8738
0
4296
4826
1
Cosine
0.8738
144.045
144
0.8539
0
4296
4848
1
Cosine
0.8539
76.058
76
0.8467
0
4296
4853
1
Cosine
0.8467
-60.021
-60
0.8492
0
4296
7177
1
Cosine
0.8492
-2.016
-2
0.7615
0
11444
11814
19
Cosine
0.7615
0.001
0
0.801
0
1746
2229
1
Cosine
0.801
18.014
18
0.7044
0
1746
3045
1
Cosine
0.7044
2.014
2
0.7895
0
1746
2473
1
Cosine
0.7895
2.015
2
0.7889
0
1746
2363
1
Cosine
0.7889
0.001
0
0.7659
0
1746
2364
1
Cosine
0.7659
2.014
2
0.7996
0
7457
7561
13
Cosine
0.7996
0.0
0
0.8751
0
917
694
34
Cosine
0.8751
2.018
2
0.7236
0
9740
7958
44
Cosine
0.7236
10.029
10
0.7761
0
4491
4110
1
Cosine
0.7761
10.027
10
0.7273
0
4491
4439
1
Cosine
0.7273
0.003
0
0.8432
0
4491
4022
1
Cosine
0.8432
0.0
0
0.8532
0
4491
4099
1
Cosine
0.8532
2.002
2
0.7306
0
4491
4153
1
Cosine
0.7306
0.0
0
0.8376
0
4491
4173
1
Cosine
0.8376
15.996
15
0.8292
0
4491
5460
1
Cosine
0.8292
-0.002
0
0.7239
0
4824
4777
48
Cosine
0.7239
-2.016
-2
0.7609
0
11445
11830
19
Cosine
0.7609
-4.032
-4
0.8967
0
11445
12491
19
Cosine
0.8967
21.982
21
0.7902
0
11445
12011
19
Cosine
0.7902
21.984
21
0.9185
0
11445
12230
19
Cosine
0.9185
164.059
164
0.7372
0
8802
7677
8
Cosine
0.7372
2.005
2
0.7437
0
8802
8583
8
Cosine
0.7437
-2.005
-2
0.8446
0
8802
8820
8
Cosine
0.8446
164.059
164
0.7454
0
8802
7621
8
Cosine
0.7454
2.005
2
0.7376
0
8802
8639
8
Cosine
0.7376
-0.01
0
0.8733
0
8802
8589
8
Cosine
0.8733
-0.011
0
0.7394
0
8802
8720
8
Cosine
0.7394
370.092
370
0.7457
0
2127
3470
1
Cosine
0.7457
354.095
354
0.8061
0
2127
2449
1
Cosine
0.8061
-0.0
0
0.9131
0
2127
2215
1
Cosine
0.9131
-322.068
-322
0.7827
0
2127
1740
1
Cosine
0.7827
-2.037
-2
0.8286
0
8898
8766
31
Cosine
0.8286
0.002
0
0.7017
0
8898
8643
31
Cosine
0.7017
0.001
0
0.8964
0
4658
4856
5
Cosine
0.8964
1.003
1
0.736
0
4658
4674
5
Cosine
0.736
386.106
386
0.7998
0
4658
4827
5
Cosine
0.7998
1.005
1
0.7489
0
4658
4855
5
Cosine
0.7489
1.979
1
0.805
0
11664
10959
20
Cosine
0.805
-88.1
-88
0.8122
0
5495
4869
1
Cosine
0.8122
-14.012
-14
0.822
0
5495
5857
1
Cosine
0.822
15.994
15
0.8589
0
5495
4526
1
Cosine
0.8589
-78.071
-78
0.8038
0
5495
4644
1
Cosine
0.8038
-146.059
-146
0.8397
0
5495
4848
1
Cosine
0.8397
0.002
0
0.8532
0
5495
5397
1
Cosine
0.8532
-14.012
-14
0.7943
0
5495
6407
1
Cosine
0.7943
198.052
198
0.727
0
7958
9151
44
Cosine
0.727
-21.981
-21
0.8586
0
4869
4641
1
Cosine
0.8586
0.002
0
0.8455
0
4869
4687
1
Cosine
0.8455
0.0
0
0.8778
0
4869
4826
1
Cosine
0.8778
-57.959
-57
0.8581
0
4869
4848
1
Cosine
0.8581
-21.982
-21
0.8934
0
4869
4850
1
Cosine
0.8934
10.028
10
0.8424
0
4869
4853
1
Cosine
0.8424
-161.226
-161
0.7094
0
9614
393
41
Cosine
0.7094
0.0
0
0.8425
0
6273
6409
1
Cosine
0.8425
-30.01
-30
0.7793
0
6273
5458
1
Cosine
0.7793
-35.978
-35
0.896
0
6273
5857
1
Cosine
0.896
-22.031
-22
0.8507
0
6273
9115
1
Cosine
0.8507
32.009
32
0.7775
0
6273
5874
1
Cosine
0.7775
35.977
35
0.8431
0
6273
6407
1
Cosine
0.8431
146.057
146
0.7678
0
6273
6612
1
Cosine
0.7678
19.975
19
0.7898
0
6273
7718
1
Cosine
0.7898
-0.0
0
0.7841
0
4690
4948
11
Cosine
0.7841
0.0
0
0.7364
0
4690
4965
11
Cosine
0.7364
15.993
15
0.7633
0
7768
5586
2
Cosine
0.7633
-0.0
0
0.7901
0
8583
4410
8
Cosine
0.7901
-2.016
-2
0.7646
0
8583
4384
8
Cosine
0.7646
162.054
162
0.7182
0
8583
7621
8
Cosine
0.7182
2.014
2
0.9112
0
8583
8589
8
Cosine
0.9112
-0.0
0
0.8938
0
8583
8639
8
Cosine
0.8938
2.016
2
0.8748
0
8583
8720
8
Cosine
0.8748
0.0
0
0.8335
0
8583
8721
8
Cosine
0.8335
4.031
4
0.7657
0
8583
8740
8
Cosine
0.7657
-0.0
0
0.7731
0
8583
8820
8
Cosine
0.7731
-14.018
-14
0.7137
0
9367
10009
58
Cosine
0.7137
132.043
132
0.7521
0
4096
4449
2
Cosine
0.7521
0.001
0
0.7008
0
4096
5075
2
Cosine
0.7008
132.043
132
0.7779
0
4096
5186
2
Cosine
0.7779
196.083
196
0.8721
0
3470
818
1
Cosine
0.8721
48.024
48
0.8711
0
3470
1740
1
Cosine
0.8711
370.092
370
0.8135
0
3470
2215
1
Cosine
0.8135
15.996
15
0.8953
0
3470
2229
1
Cosine
0.8953
13.982
13
0.86
0
3470
2363
1
Cosine
0.86
15.996
15
0.754
0
3470
2364
1
Cosine
0.754
15.997
15
0.8204
0
3470
2449
1
Cosine
0.8204
13.984
13
0.8595
0
3470
2473
1
Cosine
0.8595
15.994
15
0.7403
0
5014
4965
11
Cosine
0.7403
15.999
15
0.7469
0
5397
5819
1
Cosine
0.7469
15.993
15
0.7882
0
5397
4526
1
Cosine
0.7882
32.01
32
0.7397
0
6409
5874
1
Cosine
0.7397
-35.977
-35
0.7965
0
6409
6407
1
Cosine
0.7965
-22.031
-22
0.7823
0
6409
9115
1
Cosine
0.7823
-2.013
-2
0.8194
0
7561
7571
13
Cosine
0.8194
-3.947
-3
0.7163
0
4948
9003
11
Cosine
0.7163
0.0
0
0.7246
0
4948
4647
11
Cosine
0.7246
-0.001
0
0.7209
0
4948
3940
11
Cosine
0.7209
0.0
0
0.7987
0
4948
4965
11
Cosine
0.7987
32.011
32
0.8576
0
4644
4850
1
Cosine
0.8576
-32.01
-32
0.8271
0
4644
4641
1
Cosine
0.8271
10.027
10
0.8573
0
4644
4687
1
Cosine
0.8573
0.001
0
0.781
0
4644
4853
1
Cosine
0.781
-0.002
0
0.9425
0
6460
6691
2
Cosine
0.9425
0.002
0
0.9642
0
6460
6530
2
Cosine
0.9642
-3.95
-3
0.8651
0
6460
4725
2
Cosine
0.8651
0.002
0
0.9445
0
6460
6730
2
Cosine
0.9445
-322.097
-322
0.9036
0
6460
6739
2
Cosine
0.9036
-0.001
0
0.8973
0
6460
6888
2
Cosine
0.8973
-43.986
-43
0.7113
0
8218
8474
31
Cosine
0.7113
0.0
0
0.8255
0
11333
11262
29
Cosine
0.8255
-35.976
-35
0.7911
0
11333
11401
29
Cosine
0.7911
0.001
0
0.7815
0
27
4710
6
Cosine
0.7815
2.012
2
0.9123
0
2473
2229
1
Cosine
0.9123
2.014
2
0.874
0
2473
2449
1
Cosine
0.874
182.099
182
0.839
0
2473
818
1
Cosine
0.839
34.04
34
0.8947
0
2473
1740
1
Cosine
0.8947
-0.001
0
0.9553
0
2473
2363
1
Cosine
0.9553
2.012
2
0.84
0
2473
2364
1
Cosine
0.84
13.984
13
0.7909
0
2473
2805
1
Cosine
0.7909
-120.021
-120
0.7626
0
9677
5586
2
Cosine
0.7626
0.0
0
0.8095
0
9677
6476
2
Cosine
0.8095
-0.001
0
0.8439
0
9677
6783
2
Cosine
0.8439
-108.02
-108
0.8688
0
9677
9146
2
Cosine
0.8688
-0.001
0
0.9117
0
9677
9937
2
Cosine
0.9117
18.011
18
0.7854
0
10889
11830
19
Cosine
0.7854
15.995
15
0.7215
0
10889
12491
19
Cosine
0.7215
0.004
0
0.7263
0
8232
8517
3
Cosine
0.7263
1.003
1
0.7169
0
8232
8397
3
Cosine
0.7169
-1.004
-1
0.7102
0
8232
8207
3
Cosine
0.7102
-0.004
0
0.7896
0
8481
8219
31
Cosine
0.7896
0.0
0
0.7573
0
8481
8153
31
Cosine
0.7573
-0.008
0
0.7676
0
8481
8428
31
Cosine
0.7676
2.014
2
0.7707
0
9325
9338
15
Cosine
0.7707
-10.028
-10
0.7793
0
4099
4110
1
Cosine
0.7793
0.003
0
0.8486
0
4099
4022
1
Cosine
0.8486
15.996
15
0.8175
0
4099
5460
1
Cosine
0.8175
0.0
0
0.834
0
4099
4173
1
Cosine
0.834
146.057
146
0.8153
0
4099
4826
1
Cosine
0.8153
0.002
0
0.8122
0
8736
8631
8
Cosine
0.8122
-0.0
0
0.8305
0
8736
8567
8
Cosine
0.8305
-0.001
0
0.7005
0
5145
5017
12
Cosine
0.7005
-14.015
-14
0.7456
0
3179
2779
17
Cosine
0.7456
-14.017
-14
0.8126
0
3179
2920
17
Cosine
0.8126
0.0
0
0.8638
0
3179
3394
17
Cosine
0.8638
0.001
0
0.8901
0
6644
6560
2
Cosine
0.8901
310.127
310
0.7747
0
6644
4449
2
Cosine
0.7747
-0.002
0
0.9157
0
6644
6445
2
Cosine
0.9157
-35.978
-35
0.9109
0
6644
9938
2
Cosine
0.9109
24.0
24
0.806
0
12229
11814
19
Cosine
0.806
10.03
10
0.7937
0
12229
12011
19
Cosine
0.7937
-10.028
-10
0.9033
0
12229
12230
19
Cosine
0.9033
13.982
13
0.7213
0
9276
8163
31
Cosine
0.7213
16.999
16
0.7404
0
9276
8482
31
Cosine
0.7404
-14.015
-14
0.7109
0
3394
2779
17
Cosine
0.7109
-14.016
-14
0.7536
0
3394
2920
17
Cosine
0.7536
43.991
43
0.7759
0
8474
8212
31
Cosine
0.7759
1.982
1
0.7714
0
8474
8506
31
Cosine
0.7714
-2.016
-2
0.7402
0
5535
5539
24
Cosine
0.7402
-42.006
-42
0.7695
0
7718
9115
1
Cosine
0.7695
-16.002
-16
0.709
0
7718
6407
1
Cosine
0.709
0.0
0
0.7863
0
4396
8740
8
Cosine
0.7863
-9.946
-9
0.7919
0
3440
9003
11
Cosine
0.7919
3.956
3
0.868
0
3440
3429
11
Cosine
0.868
-45.922
-45
0.7349
0
3440
9000
11
Cosine
0.7349
-3.947
-3
0.7555
0
4965
9003
11
Cosine
0.7555
190.111
190
0.7075
0
4965
6525
11
Cosine
0.7075
360.089
360
0.7097
0
6911
6693
18
Cosine
0.7097
43.989
43
0.9131
0
4531
5420
39
Cosine
0.9131
-35.977
-35
0.8199
0
5457
5458
1
Cosine
0.8199
0.0
0
0.8593
0
5457
5819
1
Cosine
0.8593
-67.986
-67
0.8864
0
5457
5462
1
Cosine
0.8864
15.997
15
0.9274
0
5457
4319
1
Cosine
0.9274
0.021
0
0.8823
0
5457
9574
1
Cosine
0.8823
-30.009
-30
0.7965
0
5457
5857
1
Cosine
0.7965
31.992
31
0.946
0
5457
3883
1
Cosine
0.946
-21.981
-21
0.8256
0
5460
5458
1
Cosine
0.8256
-10.028
-10
0.719
0
5460
5462
1
Cosine
0.719
15.999
15
0.8271
0
5460
4022
1
Cosine
0.8271
15.996
15
0.831
0
5460
4173
1
Cosine
0.831
-0.003
0
0.8428
0
6445
6560
2
Cosine
0.8428
310.129
310
0.8006
0
6445
4449
2
Cosine
0.8006
310.129
310
0.7544
0
6445
5186
2
Cosine
0.7544
-35.98
-35
0.8725
0
6445
9938
2
Cosine
0.8725
-2.017
-2
0.7782
0
3045
3113
1
Cosine
0.7782
-32.028
-32
0.7319
0
3045
3298
1
Cosine
0.7319
-0.0
0
0.7227
0
7677
7621
8
Cosine
0.7227
-330.051
-330
0.7404
0
7677
8567
8
Cosine
0.7404
-330.054
-330
0.7211
0
7677
8631
8
Cosine
0.7211
162.054
162
0.7254
0
7677
8820
8
Cosine
0.7254
-30.01
-30
0.8862
0
5117
3428
11
Cosine
0.8862
15.995
15
0.8784
0
5117
3648
11
Cosine
0.8784
24.0
24
0.7302
0
12043
11686
9
Cosine
0.7302
0.0
0
0.0
0
12043
12039
9
MS1 annotation
[M-H]- [M+FA]- dm/z=46.00717
2.0
354.096
354
0.8414
0
2215
2229
1
Cosine
0.8414
354.095
354
0.8351
0
2215
2449
1
Cosine
0.8351
-174.01
-174
0.8878
0
2215
818
1
Cosine
0.8878
-322.068
-322
0.825
0
2215
1740
1
Cosine
0.825
356.11
356
0.7873
0
2215
2363
1
Cosine
0.7873
10.028
10
0.7733
0
4173
4110
1
Cosine
0.7733
0.003
0
0.8569
0
4173
4022
1
Cosine
0.8569
2.002
2
0.7474
0
4173
4153
1
Cosine
0.7474
0.001
0
0.7181
0
8768
8642
8
Cosine
0.7181
0.001
0
0.7094
0
8768
8692
8
Cosine
0.7094
84.092
84
0.701
0
12155
13034
46
Cosine
0.701
-0.002
0
0.7124
0
12155
11988
46
Cosine
0.7124
2.026
2
0.709
0
5458
4773
1
Cosine
0.709
2.018
2
0.7911
0
5458
5040
1
Cosine
0.7911
-32.009
-32
0.7798
0
5458
5462
1
Cosine
0.7798
35.977
35
0.7584
0
5458
5819
1
Cosine
0.7584
35.998
35
0.769
0
5458
9574
1
Cosine
0.769
146.056
146
0.7638
0
4526
4843
1
Cosine
0.7638
-67.984
-67
0.7589
0
4526
4557
1
Cosine
0.7589
146.056
146
0.7291
0
4526
4950
1
Cosine
0.7291
57.961
57
0.743
0
4526
4293
1
Cosine
0.743
-57.959
-57
0.71
0
4526
4566
1
Cosine
0.71
2.016
2
0.9444
0
4526
4536
1
Cosine
0.9444
-1.0
-1
0.7033
0
8207
8517
3
Cosine
0.7033
-0.001
0
0.8093
0
8207
8397
3
Cosine
0.8093
-2.014
-2
0.7959
0
8207
8161
3
Cosine
0.7959
0.004
0
0.7215
0
8428
8219
31
Cosine
0.7215
2.022
2
0.7417
0
8428
8212
31
Cosine
0.7417
-0.001
0
0.7022
0
8927
8974
25
Cosine
0.7022
-14.013
-14
0.8115
0
9115
7177
1
Cosine
0.8115
-58.009
-58
0.8286
0
9115
5857
1
Cosine
0.8286
-58.008
-58
0.7892
0
9115
6407
1
Cosine
0.7892
-168.088
-168
0.7334
0
9115
6612
1
Cosine
0.7334
15.998
15
0.8114
0
9115
7408
1
Cosine
0.8114
-0.001
0
0.7389
0
7305
7157
57
Cosine
0.7389
-10.025
-10
0.7598
0
4022
4110
1
Cosine
0.7598
-2.016
-2
0.7003
0
12642
11878
42
Cosine
0.7003
24.0
24
0.76
0
12642
13361
42
Cosine
0.76
-2.016
-2
0.8408
0
12642
11986
42
Cosine
0.8408
-162.14
-162
0.7095
0
4244
393
41
Cosine
0.7095
-2.015
-2
0.7159
0
11696
11344
9
Cosine
0.7159
0.0
0
0.0
0
11696
11686
9
MS1 annotation
[M+FA]- [M-H]- dm/z=46.00523
2.0
23.998
23
0.8052
0
11696
12039
9
Cosine
0.8052
2.015
2
0.7751
0
8720
4410
8
Cosine
0.7751
-2.016
-2
0.7684
0
8720
8820
8
Cosine
0.7684
-0.0
0
0.8245
0
8720
4384
8
Cosine
0.8245
2.016
2
0.9022
0
8720
8639
8
Cosine
0.9022
0.001
0
0.9117
0
8720
8589
8
Cosine
0.9117
2.016
2
0.799
0
8720
8740
8
Cosine
0.799
-2.015
-2
0.8438
0
8720
8721
8
Cosine
0.8438
23.999
23
0.7107
0
8720
8692
8
Cosine
0.7107
-14.012
-14
0.8962
0
5857
4319
1
Cosine
0.8962
1.984
1
0.8231
0
5857
3883
1
Cosine
0.8231
-0.001
0
0.9289
0
5857
6407
1
Cosine
0.9289
110.08
110
0.7701
0
5857
6612
1
Cosine
0.7701
-2.014
-2
0.8294
0
8161
8397
3
Cosine
0.8294
-0.002
0
0.9205
0
8567
8631
8
Cosine
0.9205
-326.046
-326
0.8282
0
4725
6739
2
Cosine
0.8282
0.001
0
0.8818
0
6888
6691
2
Cosine
0.8818
-0.003
0
0.8827
0
6888
6530
2
Cosine
0.8827
322.096
322
0.884
0
6888
6739
2
Cosine
0.884
325.115
325
0.8636
0
6888
6750
2
Cosine
0.8636
-0.003
0
0.8542
0
6888
6730
2
Cosine
0.8542
31.993
31
0.8932
0
3883
5819
1
Cosine
0.8932
15.996
15
0.9599
0
3883
4319
1
Cosine
0.9599
2.018
2
0.7532
0
3883
4536
1
Cosine
0.7532
29.974
29
0.7806
0
3883
5039
1
Cosine
0.7806
-270.155
-270
0.8767
0
843
809
32
Cosine
0.8767
142.031
142
0.7479
0
2805
1483
1
Cosine
0.7479
-30.059
-30
0.7563
0
10464
522
10
Cosine
0.7563
2.052
2
0.7119
0
640
522
10
Cosine
0.7119
-0.001
0
0.8523
0
640
1108
10
Cosine
0.8523
10.024
10
0.7933
0
4566
4557
1
Cosine
0.7933
0.002
0
0.76
0
4566
4293
1
Cosine
0.76
-59.976
-59
0.7244
0
4566
4536
1
Cosine
0.7244
15.99
15
0.7356
0
4566
5514
1
Cosine
0.7356
84.091
84
0.7815
0
11988
13034
46
Cosine
0.7815
122.059
122
0.7228
0
8766
8476
31
Cosine
0.7228
2.04
2
0.7289
0
8766
8643
31
Cosine
0.7289
42.989
42
0.7331
0
8434
8163
31
Cosine
0.7331
1.003
1
0.7131
0
8434
8476
31
Cosine
0.7131
-46.007
-46
0.8014
0
8434
8482
31
Cosine
0.8014
-45.0
-45
0.7209
0
8434
8469
31
Cosine
0.7209
32.027
32
0.8769
0
6768
4971
2
Cosine
0.8769
-0.001
0
0.9078
0
6768
6497
2
Cosine
0.9078
15.994
15
0.819
0
6768
7902
2
Cosine
0.819
-2.017
-2
0.9295
0
6768
6741
2
Cosine
0.9295
-0.001
0
0.9066
0
6768
6870
2
Cosine
0.9066
0.0
0
0.0
0
6768
6783
2
MS1 annotation
[M+?]- [M+HFA+?]- dm/z=46.00658
2.0
0.001
0
0.8279
0
2920
2779
17
Cosine
0.8279
15.997
15
0.8795
0
5819
4319
1
Cosine
0.8795
0.021
0
0.8158
0
5819
9574
1
Cosine
0.8158
32.027
32
0.8613
0
4971
6497
2
Cosine
0.8613
-3.948
-3
0.8576
0
4971
6730
2
Cosine
0.8576
34.043
34
0.8801
0
4971
6741
2
Cosine
0.8801
32.025
32
0.8715
0
4971
6870
2
Cosine
0.8715
-212.323
-212
0.7667
0
12873
8808
4
Cosine
0.7667
95.786
95
0.7087
0
12873
4366
4
Cosine
0.7087
67.988
67
0.7098
0
12873
12810
4
Cosine
0.7098
-0.001
0
0.8048
0
12873
12997
4
Cosine
0.8048
0.001
0
0.7217
0
4214
4411
23
Cosine
0.7217
35.976
35
0.8751
0
9000
9003
11
Cosine
0.8751
7.967
7
0.7555
0
9000
6938
11
Cosine
0.7555
-41.966
-41
0.8273
0
9000
3429
11
Cosine
0.8273
7.964
7
0.7595
0
9000
6669
11
Cosine
0.7595
162.053
162
0.7524
0
8820
7621
8
Cosine
0.7524
-2.015
-2
0.8733
0
8820
8589
8
Cosine
0.8733
0.0
0
0.7813
0
8820
8639
8
Cosine
0.7813
-0.001
0
0.7005
0
8820
8721
8
Cosine
0.7005
-0.0
0
0.8143
0
4660
12
55
Cosine
0.8143
-325.115
-325
0.8663
0
6750
6691
2
Cosine
0.8663
-1.004
-1
0.8089
0
6750
6749
2
Cosine
0.8089
-325.118
-325
0.8475
0
6750
6530
2
Cosine
0.8475
-0.002
0
0.705
0
4221
4366
4
Cosine
0.705
308.108
308
0.7027
0
4221
8808
4
Cosine
0.7027
43.94
43
0.7374
0
6669
9003
11
Cosine
0.7374
-0.004
0
0.7296
0
6669
6938
11
Cosine
0.7296
-49.929
-49
0.7256
0
6669
3429
11
Cosine
0.7256
21.984
21
0.7955
0
13361
11986
42
Cosine
0.7955
8.027
8
0.7283
0
4110
4153
1
Cosine
0.7283
10.021
10
0.7299
0
4110
5514
1
Cosine
0.7299
-14.013
-14
0.7173
0
4110
5874
1
Cosine
0.7173
0.001
0
0.7363
0
3583
3606
22
Cosine
0.7363
308.11
308
0.7018
0
8808
4366
4
Cosine
0.7018
15.994
15
0.7029
0
3387
4532
51
Cosine
0.7029
-1.002
-1
0.7485
0
4856
4674
5
Cosine
0.7485
-386.105
-386
0.8221
0
4856
4827
5
Cosine
0.8221
-1.003
-1
0.7677
0
4856
4855
5
Cosine
0.7677
110.081
110
0.8891
0
4319
4850
1
Cosine
0.8891
110.081
110
0.8675
0
4319
4641
1
Cosine
0.8675
-35.977
-35
0.7376
0
5039
5040
1
Cosine
0.7376
164.068
164
0.7733
0
7621
8589
8
Cosine
0.7733
148.042
148
0.7591
0
3648
1718
11
Cosine
0.7591
-14.016
-14
0.8734
0
3648
3370
11
Cosine
0.8734
-158.037
-158
0.8017
0
3648
9189
11
Cosine
0.8017
15.995
15
0.7207
0
5462
4439
1
Cosine
0.7207
-30.01
-30
0.7112
0
5462
5874
1
Cosine
0.7112
68.007
68
0.8389
0
5462
9574
1
Cosine
0.8389
1.003
1
0.7465
0
11337
11344
9
Cosine
0.7465
-10.029
-10
0.9212
0
11814
11830
19
Cosine
0.9212
2.018
2
0.8336
0
8163
8212
31
Cosine
0.8336
-15.993
-15
0.7658
0
8163
8424
31
Cosine
0.7658
-2.011
-2
0.8889
0
8163
8469
31
Cosine
0.8889
43.992
43
0.8056
0
8163
8476
31
Cosine
0.8056
-3.018
-3
0.8111
0
8163
8482
31
Cosine
0.8111
47.992
47
0.7607
0
8163
8506
31
Cosine
0.7607
-0.0
0
0.7443
0
4770
4994
59
Cosine
0.7443
-1.003
-1
0.7514
0
7177
7192
1
Cosine
0.7514
-30.012
-30
0.7777
0
7177
7408
1
Cosine
0.7777
-108.021
-108
0.7929
0
9146
9937
2
Cosine
0.7929
-12.0
-12
0.7404
0
9146
5586
2
Cosine
0.7404
108.021
108
0.7499
0
9146
6476
2
Cosine
0.7499
108.019
108
0.8223
0
9146
6783
2
Cosine
0.8223
0.001
0
0.9092
0
4850
4641
1
Cosine
0.9092
21.984
21
0.8945
0
4850
4687
1
Cosine
0.8945
21.982
21
0.9196
0
4850
4826
1
Cosine
0.9196
-35.977
-35
0.8856
0
4850
4848
1
Cosine
0.8856
-32.01
-32
0.8766
0
4850
4853
1
Cosine
0.8766
-120.022
-120
0.7483
0
5586
9937
2
Cosine
0.7483
32.026
32
0.7766
0
5586
6785
2
Cosine
0.7766
-120.02
-120
0.7097
0
5586
6783
2
Cosine
0.7097
133.986
133
0.7852
0
4995
961
16
Cosine
0.7852
0.0
0
0.8228
0
4995
4729
16
Cosine
0.8228
0.0
0
0.7818
0
4995
4819
16
Cosine
0.7818
0.0
0
0.842
0
4995
4926
16
Cosine
0.842
44.026
44
0.8107
0
11958
11607
26
Cosine
0.8107
-32.009
-32
0.8349
0
4853
4641
1
Cosine
0.8349
-10.026
-10
0.84
0
4853
4687
1
Cosine
0.84
-10.027
-10
0.8477
0
4853
4826
1
Cosine
0.8477
-53.943
-53
0.7897
0
42
199
38
Cosine
0.7897
2.014
2
0.9426
0
2363
2229
1
Cosine
0.9426
-2.015
-2
0.8696
0
2363
2449
1
Cosine
0.8696
182.1
182
0.831
0
2363
818
1
Cosine
0.831
34.042
34
0.8962
0
2363
1740
1
Cosine
0.8962
-2.014
-2
0.8391
0
2363
2364
1
Cosine
0.8391
35.978
35
0.8443
0
4848
4641
1
Cosine
0.8443
15.994
15
0.8738
0
4848
6328
1
Cosine
0.8738
15.993
15
0.838
0
4848
6016
1
Cosine
0.838
57.959
57
0.8292
0
4848
4826
1
Cosine
0.8292
32.028
32
0.907
0
1740
2229
1
Cosine
0.907
32.027
32
0.8572
0
1740
2449
1
Cosine
0.8572
148.059
148
0.8653
0
1740
818
1
Cosine
0.8653
32.028
32
0.788
0
1740
2364
1
Cosine
0.788
-4.028
-4
0.751
0
5759
6165
30
Cosine
0.751
-11.965
-11
0.8325
0
430
1108
10
Cosine
0.8325
-14.016
-14
0.9379
0
430
522
10
Cosine
0.9379
-0.0
0
0.7598
0
4819
4729
16
Cosine
0.7598
0.0
0
0.7761
0
5288
5313
37
Cosine
0.7761
24.0
24
0.7969
0
12230
11830
19
Cosine
0.7969
-26.016
-26
0.9396
0
12230
12491
19
Cosine
0.9396
0.002
0
0.8483
0
12230
12011
19
Cosine
0.8483
-0.002
0
0.9516
0
6870
6497
2
Cosine
0.9516
15.995
15
0.7816
0
6870
7902
2
Cosine
0.7816
-2.018
-2
0.9417
0
6870
6741
2
Cosine
0.9417
-35.976
-35
0.7828
0
11262
11401
29
Cosine
0.7828
-5.989
-5
0.8663
0
3429
9003
11
Cosine
0.8663
-49.933
-49
0.7165
0
3429
6938
11
Cosine
0.7165
188.069
188
0.7382
0
3429
6525
11
Cosine
0.7382
1.979
1
0.7167
0
10959
11800
20
Cosine
0.7167
-10.022
-10
0.8
0
4557
4293
1
Cosine
0.8
-70.0
-70
0.771
0
4557
4536
1
Cosine
0.771
2.016
2
0.8353
0
8740
4384
8
Cosine
0.8353
4.032
4
0.7516
0
8740
8639
8
Cosine
0.7516
2.017
2
0.8147
0
8740
8589
8
Cosine
0.8147
4.031
4
0.7267
0
8740
8721
8
Cosine
0.7267
0.001
0
0.7892
0
5994
6067
49
Cosine
0.7892
-14.018
-14
0.7084
0
7379
6165
30
Cosine
0.7084
-82.037
-82
0.7518
0
7267
1718
11
Cosine
0.7518
0.0
0
0.7157
0
7267
7377
11
Cosine
0.7157
-194.058
-194
0.8071
0
9003
6525
11
Cosine
0.8071
43.944
43
0.7192
0
9003
6938
11
Cosine
0.7192
-6.029
-6
0.7214
0
7408
5622
1
Cosine
0.7214
-42.013
-42
0.7299
0
7408
5618
1
Cosine
0.7299
-2.015
-2
0.722
0
11342
11686
9
Cosine
0.722
0.0
0
0.0
0
11342
11344
9
MS1 annotation
[M+HFA+?]- [M+?]- dm/z=46.0051
2.0
-42.011
-42
0.7564
0
8956
6058
1
Cosine
0.7564
-6.035
-6
0.7978
0
8956
6313
1
Cosine
0.7978
-42.011
-42
0.7667
0
8956
6016
1
Cosine
0.7667
-42.012
-42
0.7902
0
8956
6328
1
Cosine
0.7902
-35.978
-35
0.7948
0
8956
8959
1
Cosine
0.7948
-2.016
-2
0.752
0
4410
4384
8
Cosine
0.752
2.014
2
0.8115
0
4410
8589
8
Cosine
0.8115
-0.001
0
0.7863
0
4410
8639
8
Cosine
0.7863
0.0
0
0.7714
0
4410
8721
8
Cosine
0.7714
0.0
0
0.0
0
4410
4411
23
MS1 annotation
[M+FA]- [M-H]- dm/z=46.00575
2.0
310.126
310
0.7319
0
4449
6560
2
Cosine
0.7319
-0.0
0
0.8214
0
4449
5186
2
Cosine
0.8214
0.004
0
0.784
0
8153
8219
31
Cosine
0.784
2.018
2
0.7252
0
8212
8219
31
Cosine
0.7252
41.974
41
0.7189
0
8212
8476
31
Cosine
0.7189
-4.03
-4
0.7719
0
8212
8469
31
Cosine
0.7719
-18.011
-18
0.7139
0
8212
8424
31
Cosine
0.7139
45.973
45
0.834
0
8212
8506
31
Cosine
0.834
2.016
2
0.7029
0
9189
9197
11
Cosine
0.7029
35.977
35
0.7949
0
9189
9187
11
Cosine
0.7949
2.016
2
0.958
0
6741
6497
2
Cosine
0.958
37.992
37
0.8653
0
6741
6730
2
Cosine
0.8653
-0.0
0
0.7113
0
2995
3298
1
Cosine
0.7113
0.0
0
0.8665
0
6016
6058
1
Cosine
0.8665
-35.975
-35
0.8088
0
6016
6313
1
Cosine
0.8088
0.001
0
0.8548
0
6016
6328
1
Cosine
0.8548
-77.988
-77
0.8152
0
6016
8959
1
Cosine
0.8152
-26.016
-26
0.7298
0
6525
3370
11
Cosine
0.7298
0.001
0
0.8554
0
6328
6058
1
Cosine
0.8554
35.976
35
0.8261
0
6328
6313
1
Cosine
0.8261
-77.989
-77
0.8064
0
6328
8959
1
Cosine
0.8064
15.991
15
0.7125
0
5514
4293
1
Cosine
0.7125
-0.001
0
0.8066
0
8589
4384
8
Cosine
0.8066
-2.015
-2
0.9108
0
8589
8639
8
Cosine
0.9108
-2.014
-2
0.8468
0
8589
8721
8
Cosine
0.8468
0.0
0
0.0
0
12310
12312
9
MS1 annotation
[M+FA]- [M-H]- dm/z=46.00531
2.0
-2.017
-2
0.7351
0
12310
11686
9
Cosine
0.7351
59.977
59
0.7717
0
4293
4536
1
Cosine
0.7717
310.126
310
0.702
0
6560
5186
2
Cosine
0.702
-35.977
-35
0.8409
0
6560
9938
2
Cosine
0.8409
30.012
30
0.7585
0
3909
5075
2
Cosine
0.7585
-21.983
-21
0.8348
0
4687
4641
1
Cosine
0.8348
0.001
0
0.8714
0
4687
4826
1
Cosine
0.8714
-4.033
-4
0.7744
0
12312
11344
9
Cosine
0.7744
-26.015
-26
0.7251
0
12312
12039
9
Cosine
0.7251
-2.018
-2
0.7479
0
12312
13461
9
Cosine
0.7479
-82.036
-82
0.7323
0
1718
7377
11
Cosine
0.7323
0.0
0
0.0
0
8469
8476
31
MS1 annotation
[M+?]- [M+HFA+?]- dm/z=46.00373
2.0
-1.006
-1
0.7454
0
8469
8482
31
Cosine
0.7454
13.982
13
0.7072
0
8469
8424
31
Cosine
0.7072
50.003
50
0.7503
0
8469
8506
31
Cosine
0.7503
63.977
63
0.7775
0
1671
393
41
Cosine
0.7775
-0.003
0
0.9469
0
6691
6530
2
Cosine
0.9469
0.004
0
0.9295
0
6691
6730
2
Cosine
0.9295
-322.095
-322
0.8983
0
6691
6739
2
Cosine
0.8983
-2.016
-2
0.8103
0
12491
11830
19
Cosine
0.8103
-10.027
-10
0.7113
0
12491
12490
19
Cosine
0.7113
-26.014
-26
0.8227
0
12491
12011
19
Cosine
0.8227
0.0
0
0.7066
0
3391
3180
7
Cosine
0.7066
1.982
1
0.7333
0
9338
9349
15
Cosine
0.7333
2.051
2
0.8314
0
522
1108
10
Cosine
0.8314
0.001
0
0.8194
0
5833
6165
30
Cosine
0.8194
0.001
0
0.7208
0
8692
8642
8
Cosine
0.7208
-30.013
-30
0.7256
0
7824
6783
2
Cosine
0.7256
0.0
0
0.836
0
7824
7902
2
Cosine
0.836
15.993
15
0.786
0
6497
7902
2
Cosine
0.786
-6.051
-6
0.7887
0
13461
11344
9
Cosine
0.7887
-28.033
-28
0.7657
0
13461
12039
9
Cosine
0.7657
0.001
0
0.9474
0
6530
6730
2
Cosine
0.9474
-322.098
-322
0.9063
0
6530
6739
2
Cosine
0.9063
385.103
385
0.8643
0
4827
4674
5
Cosine
0.8643
-385.102
-385
0.8791
0
4827
4855
5
Cosine
0.8791
15.996
15
0.7333
0
5904
4843
1
Cosine
0.7333
-0.002
0
0.8638
0
6783
9937
2
Cosine
0.8638
0.001
0
0.8279
0
6783
6476
2
Cosine
0.8279
-30.013
-30
0.7794
0
6783
7902
2
Cosine
0.7794
-108.02
-108
0.7354
0
8639
7985
8
Cosine
0.7354
-2.016
-2
0.7579
0
8639
4384
8
Cosine
0.7579
0.001
0
0.8719
0
8639
8721
8
Cosine
0.8719
59.985
59
0.7051
0
8476
8424
31
Cosine
0.7051
-47.01
-47
0.815
0
8476
8482
31
Cosine
0.815
110.08
110
0.7129
0
6612
6407
1
Cosine
0.7129
0.002
0
0.9428
0
4674
4855
5
Cosine
0.9428
144.04
144
0.753
0
4843
4536
1
Cosine
0.753
-0.0
0
0.7189
0
4843
4950
1
Cosine
0.7189
-2.015
-2
0.9288
0
2253
2252
50
Cosine
0.9288
-108.019
-108
0.7231
0
8721
7985
8
Cosine
0.7231
-2.016
-2
0.7338
0
8721
4384
8
Cosine
0.7338
67.987
67
0.7249
0
12810
12997
4
Cosine
0.7249
-46.007
-46
0.7198
0
8220
8482
31
Cosine
0.7198
-0.001
0
0.7483
0
9574
10042
1
Cosine
0.7483
-146.038
-146
0.7612
0
9574
11028
1
Cosine
0.7612
-322.099
-322
0.8847
0
6730
6739
2
Cosine
0.8847
-21.982
-21
0.8796
0
4826
4641
1
Cosine
0.8796
-326.046
-326
0.8264
0
4748
6739
2
Cosine
0.8264
-146.036
-146
0.7205
0
11028
10042
1
Cosine
0.7205
-30.01
-30
0.7496
0
819
846
21
Cosine
0.7496
-20.029
-20
0.7102
0
8424
8219
31
Cosine
0.7102
12.975
12
0.7045
0
8424
8482
31
Cosine
0.7045
21.982
21
0.8071
0
11344
12039
9
Cosine
0.8071
132.042
132
0.7056
0
5186
5075
2
Cosine
0.7056
37.992
37
0.701
0
9187
9197
11
Cosine
0.701
30.011
30
0.727
0
7902
9937
2
Cosine
0.727
-30.012
-30
0.7049
0
7902
6476
2
Cosine
0.7049
0.002
0
0.7216
0
7988
8005
28
Cosine
0.7216
-35.975
-35
0.8232
0
6058
6313
1
Cosine
0.8232
-77.988
-77
0.8085
0
6058
8959
1
Cosine
0.8085
-42.013
-42
0.851
0
6313
8959
1
Cosine
0.851
-0.001
0
0.8758
0
2449
2229
1
Cosine
0.8758
180.085
180
0.8738
0
2449
818
1
Cosine
0.8738
0.0
0
0.8932
0
17
8
53
Cosine
0.8932
-0.001
0
0.8303
0
9937
6476
2
Cosine
0.8303
-35.977
-35
0.8082
0
9937
9938
2
Cosine
0.8082
144.04
144
0.7392
0
4950
4536
1
Cosine
0.7392
180.087
180
0.9016
0
2229
818
1
Cosine
0.9016
0.0
0
0.8327
0
2229
2364
1
Cosine
0.8327
180.087
180
0.7104
0
2364
818
1
Cosine
0.7104