flow_filelinking.yaml 0000644 0000000 0000000 00000012137 14677272443 014006 0 ustar root root - parameter: inputfeatures
target: inputfeatures/fraz90_bcp32_3_quant.csv
- parameter: inputspectra
target: inputspectra/fraz90_bcp32_3.mgf
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/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
input_libraries/ 0000755 0000000 0000000 00000000000 14677272443 012767 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 14677272443 042153 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14677272443 030471 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14677272443 030671 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14677272443 030077 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14677272443 034215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 033035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 032141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14677272443 030167 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14677272443 027221 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14677272443 035561 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14677272443 030221 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14677272443 033763 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14677272443 031255 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14677272443 034775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.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 14677272443 042742 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 031433 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14677272443 030165 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14677272443 040157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14677272443 027015 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 032241 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 034043 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14677272443 027613 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14677272443 027261 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14677272443 031055 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14677272443 033721 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.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 14677272443 043042 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14677272443 031343 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 031533 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14677272443 027677 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14677272443 031347 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14677272443 030123 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14677272443 034275 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 036071 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 035615 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 035531 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14677272443 031165 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 031233 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14677272443 027055 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 031337 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 036557 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14677272443 034711 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14677272443 034411 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 033453 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 035771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 040223 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14677272443 033113 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14677272443 033273 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 035637 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 035221 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14677272443 035563 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 031437 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14677272443 034573 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14677272443 034773 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14677272443 030653 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14677272443 027721 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 031313 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14677272443 030003 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 036771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14677272443 033713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14677272443 034471 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14677272443 037043 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14677272443 027463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 033553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14677272443 040123 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14677272443 013325 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14677272443 014673 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14677272443 012472 5 ustar root root inputfeatures/fraz90_bcp32_3_quant.csv 0000777 0000000 0000000 00000000000 14677272443 034264 2/data/nf_data/useruploads/gerardo.dellasala/BCP32/fraz90_bcp32_3_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14677272443 012315 5 ustar root root inputspectra/fraz90_bcp32_3.mgf 0000777 0000000 0000000 00000000000 14677272443 031423 2/data/nf_data/useruploads/gerardo.dellasala/BCP32/fraz90_bcp32_3.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022016 14677304075 012045 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002421 14677272443 013454 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: 1b1c1180d47d47debeeea7f688d989fb
OMETAUSER: gerardo.dellasala
create_time: 2024-10-02 09:30:27 PDT-0700
description: bcp32_3
featurefindingtool: MZMINE
fragment_tolerance: '0.05'
input_libraries: /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/inputfeatures/fraz90_bcp32_3_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/inputspectra
library_analog_search: '1'
library_min_cosine: '0.7'
library_min_matched_peaks: '4'
library_topk: '1'
metadata_filename: NO_FILE
networking_max_shift: '1999'
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/1b1c1180d47d47debeeea7f688d989fb
task: 1b1c1180d47d47debeeea7f688d989fb
topology_maxcomponent: '100'
topology_topk: '10'
window_filter: '1'
workflow_version: SERVER:2024.09.17;WORKFLOW:2024.09.30
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013730012 14677304074 012632 0 ustar root root
[dreamy_engelbart] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[dreamy_engelbart]
Workflow execution completed successfully!
Run times
02-Oct-2024 17:08:51 - 02-Oct-2024 17:51:52
( duration: 43m 2s )
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/1b1c1180d47d47debeeea7f688d989fb/job_parameters.yaml -w /data/nf_data/server/nf_work/1b1c1180d47d47debeeea7f688d989fb -with-report /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_report.html -with-timeline /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/1b1c1180d47d47debeeea7f688d989fb' -c /app/launchserver/nextflow.config
CPU-Hours
3.7
Launch directory
/data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb
Work directory
/data/nf_data/server/nf_work/1b1c1180d47d47debeeea7f688d989fb
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
3e861fa257870802b86f7cf0fee7f4a2
Workflow session
40a9ba4f-b061-4a43-af73-36b218e83720
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 00001077144 14677304075 013135 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14677272443 013214 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000431524 14677304100 013542 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` [dreamy_engelbart] - revision: 3e861fa257
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (89)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[43/1442d0] process > summaryLibrary (20) [ 98%] 63 of 64
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (94)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (99)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (105)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (111)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (117)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (123)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (127)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (134)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (135)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
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[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (135)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
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[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[92/8ba7c6] process > librarySearchData (56) [ 0%] 0 of 64
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[43/1442d0] process > summaryLibrary (20) [ 98%] 63 of 64
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[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[92/8ba7c6] process > librarySearchData (56) [ 0%] 0 of 64
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[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (136)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[92/8ba7c6] process > librarySearchData (56) [ 0%] 0 of 64
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[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
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[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[1e/fe48b0] process > librarySearchData (47) [ 1%] 1 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[5c/527842] process > librarySearchData (35) [ 3%] 2 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[ef/762e3e] process > librarySearchData (50) [ 6%] 4 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[39/627daa] process > librarySearchData (37) [ 9%] 6 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [ 0%] 0 of 1
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[ce/d10e72] process > librarySearchData (62) [ 12%] 8 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [ 0%] 0 of 1
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[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[cb/e32c46] process > librarySearchData (14) [ 15%] 10 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [ 0%] 0 of 1
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
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[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[6b/f71b00] process > librarySearchData (55) [ 17%] 11 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [ 0%] 0 of 1
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[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
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executor > local (137)
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[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[09/aea9c9] process > librarySearchData (5) [ 18%] 12 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[f0/90932b] process > librarySearchData (32) [ 20%] 13 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[5d/9fe6ea] process > librarySearchData (9) [ 23%] 15 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[34/0b8268] process > librarySearchData (45) [ 25%] 16 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[e8/8f2dcb] process > librarySearchData (46) [ 26%] 17 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[c2/e9b139] process > librarySearchData (38) [ 28%] 18 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[7f/9645d9] process > librarySearchData (1) [ 31%] 20 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[a6/13e8e3] process > librarySearchData (3) [ 32%] 21 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[53/dbdd37] process > librarySearchData (10) [ 34%] 22 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[cc/86e0d0] process > librarySearchData (11) [ 35%] 23 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[92/8ba7c6] process > librarySearchData (56) [ 37%] 24 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[9f/2d00f6] process > librarySearchData (41) [ 39%] 25 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[02/f01574] process > librarySearchData (12) [ 40%] 26 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[36/6d4302] process > librarySearchData (49) [ 42%] 27 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[e4/333fba] process > librarySearchData (19) [ 43%] 28 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[ca/72fb09] process > librarySearchData (48) [ 45%] 29 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[6d/521f4e] process > librarySearchData (43) [ 46%] 30 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[88/92aafb] process > librarySearchData (22) [ 48%] 31 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[9d/8f6244] process > librarySearchData (20) [ 51%] 33 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[86/1d14c4] process > librarySearchData (8) [ 53%] 34 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[3e/8cd3df] process > librarySearchData (16) [ 54%] 35 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[8b/e69356] process > librarySearchData (28) [ 56%] 36 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[d5/3d07cd] process > librarySearchData (36) [ 57%] 37 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[db/eb116c] process > librarySearchData (51) [ 59%] 38 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[a7/c013b1] process > librarySearchData (24) [ 60%] 39 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/57fab3] process > librarySearchData (42) [ 62%] 40 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[be/679a7d] process > librarySearchData (53) [ 64%] 41 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[d7/02a24b] process > librarySearchData (30) [ 65%] 42 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[7c/7323e1] process > librarySearchData (34) [ 67%] 43 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[1f/b48e87] process > librarySearchData (54) [ 68%] 44 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[63/fae645] process > librarySearchData (6) [ 70%] 45 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[fb/74dac8] process > librarySearchData (40) [ 71%] 46 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[96/3de4e1] process > librarySearchData (60) [ 73%] 47 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[c2/14d837] process > librarySearchData (64) [ 75%] 48 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[76/09b8ba] process > librarySearchData (2) [ 76%] 49 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[4f/d0cf2d] process > librarySearchData (7) [ 78%] 50 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[b2/6b3b8b] process > librarySearchData (25) [ 79%] 51 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[7c/98acec] process > librarySearchData (52) [ 81%] 52 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[a2/756162] process > librarySearchData (23) [ 82%] 53 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[38/1faa0a] process > librarySearchData (26) [ 84%] 54 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[f6/a12f4d] process > librarySearchData (4) [ 85%] 55 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[d6/17be45] process > librarySearchData (31) [ 87%] 56 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[7d/c03668] process > librarySearchData (33) [ 89%] 57 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[b0/96f4b1] process > librarySearchData (63) [ 90%] 58 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[be/71e387] process > librarySearchData (58) [ 92%] 59 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[97/241068] process > librarySearchData (61) [ 93%] 60 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[d9/5913a1] process > librarySearchData (18) [ 95%] 61 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[50/9357bb] process > librarySearchData (27) [ 96%] 62 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[d1/668cff] process > librarySearchData (21) [ 98%] 63 of 64
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[- ] process > librarymergeResults -
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (137)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[- ] process > librarymergeResults [ 0%] 0 of 1
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (138)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [ 0%] 0 of 1
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[- ] process > librarygetGNPSAnnotations -
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (139)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (140)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (140)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[b2/a48b34] process > createNetworkGraphML (1) [ 0%] 0 of 1
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[b2/a48b34] process > createNetworkGraphML (1) [ 0%] 0 of 1
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[b2/a48b34] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (141)
[29/09ae6d] process > filesummary (1) [100%] 1 of 1 ✔
[9d/d099ac] process > quantification_table_reform... [100%] 1 of 1 ✔
[be/bf51e0] process > filter_spectra (1) [100%] 1 of 1 ✔
[78/d61deb] process > librarySearchData (29) [100%] 64 of 64 ✔
[f9/0e9816] process > librarymergeResults [100%] 1 of 1 ✔
[3f/dab1bc] process > summaryLibrary (38) [100%] 64 of 64 ✔
[c1/f7e32f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[3a/703bd3] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[14/907015] process > calculatePairs (1) [100%] 1 of 1 ✔
[22/c2b1e3] process > filterNetwork (1) [100%] 1 of 1 ✔
[a3/f9d8b7] process > createMetadataFile (1) [100%] 1 of 1 ✔
[82/836967] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ee/301688] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[b2/a48b34] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[64/ac022d] process > createTallRawData (1) [100%] 1 of 1 ✔
Completed at: 02-Oct-2024 17:51:57
Duration : 43m 5s
CPU hours : 3.7
Succeeded : 141
nf_cmd.sh 0000644 0000000 0000000 00000001201 14677272443 011350 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/1b1c1180d47d47debeeea7f688d989fb/job_parameters.yaml -w /data/nf_data/server/nf_work/1b1c1180d47d47debeeea7f688d989fb -with-report /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_report.html -with-timeline /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/1b1c1180d47d47debeeea7f688d989fb/job_dag.html -with-weblog http://localhost:4000/nf_weblog/1b1c1180d47d47debeeea7f688d989fb -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14677304047 011613 5 ustar root root nf_output/UM-NPDC.mgf.tsv 0000644 0000000 0000000 00000000001 14677277111 014154 0 ustar root root
nf_output/PSU-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14677277105 014454 0 ustar root root
nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 016164 0 ustar root root
nf_output/MASSBANKEU.mgf.tsv 0000644 0000000 0000000 00000000001 14677277114 014545 0 ustar root root
nf_output/BERKELEY-LAB.mgf.tsv 0000644 0000000 0000000 00000000001 14677277116 014714 0 ustar root root
nf_output/library_intermediate/ 0000755 0000000 0000000 00000000000 14677303761 016013 5 ustar root root nf_output/library_intermediate/merged_results.tsv 0000644 0000000 0000000 00000201553 14677303761 021603 0 ustar root root #Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID
94 spectra_filtered.mgf *..* :1521 26 -1 0 718.54 1 0.959633 0 0 246529.0 2621800.0 PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid M+H GNPS-IOBA-NHC temp/spectra_filtered.mgf94 -1 GNPS-IOBA-NHC.mgf 2.63324 15 0 0.00189209 718.538 0 CCMSLIB00005724089
46 spectra_filtered.mgf *..* :1403 24 -1 0 690.509 1 0.921552 0 0 49120.1 364700.0 PE(16:0_16:1) - (2-aminoethoxy)[2-[hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid M+H GNPS-IOBA-NHC temp/spectra_filtered.mgf46 -1 GNPS-IOBA-NHC.mgf 78327.1 12 0 54.0856 636.423 0 CCMSLIB00005724087
417 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.920403 0 0 19744700.0 7613900.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf417 -1 MASSBANK.mgf 13711.0 38 0 14.0218 1036.69 0 CCMSLIB00005727802
432 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.916879 0 0 19744700.0 2597600.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf432 -1 MASSBANK.mgf 19530.8 37 0 19.9736 1042.64 0 CCMSLIB00005727802
18 spectra_filtered.mgf *..* :9415 9415 -1 0 684.578 1 0.916865 0 0 594209.0 32100.0 DGTSA(14:0/16:0); [M+H]+ C40H78N1O7 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf18 -1 PNNL-LIPIDS-POSITIVE.mgf 81949.1 5 0 56.1006 628.477 0 CCMSLIB00010072377
395 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.916799 0 0 37035500.0 4563800.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf395 -1 MASSBANK.mgf 15463.5 37 0 16.0308 1020.66 0 CCMSLIB00005727067
472 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.916743 0 0 37035500.0 4264600.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf472 -1 MASSBANK.mgf 27041.1 37 0 28.0332 1064.72 0 CCMSLIB00005727067
377 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.914748 0 0 19744700.0 1657700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf377 -1 MASSBANK.mgf 41110.3 37 0 42.0423 980.628 0 CCMSLIB00005727802
85 spectra_filtered.mgf *..* :80 1528 -1 0 570.46 1 0.908844 0 0 290.113 501600.0 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/spectra_filtered.mgf85 -1 CMMC-LIBRARY.mgf 231526.0 11 0 132.077 702.537 0 CCMSLIB00012472783
399 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.907913 0 0 19744700.0 677600.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf399 -1 MASSBANK.mgf 7.34091 38 0 0.00750732 1022.68 0 CCMSLIB00005727802
386 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.905196 0 0 19744700.0 3145000.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf386 -1 MASSBANK.mgf 13699.8 36 0 14.0104 1008.66 0 CCMSLIB00005727802
397 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.904998 0 0 37035500.0 573800.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf397 -1 MASSBANK.mgf 13554.0 35 0 14.0513 1022.64 0 CCMSLIB00005727067
25 spectra_filtered.mgf *..* :913 2686 -1 0 459.28 1 0.901283 0 0 208503.0 442300.0 Spectral Match to Decaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf25 -1 GNPS-NIST14-MATCHES.mgf 368445.0 18 0 169.22 628.5 0 CCMSLIB00003137173
437 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.898224 0 0 19744700.0 428500.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf437 -1 MASSBANK.mgf 27379.3 36 0 27.9999 1050.67 0 CCMSLIB00005727802
438 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.896794 0 0 19744700.0 532800.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf438 -1 MASSBANK.mgf 27379.3 37 0 27.9999 1050.67 0 CCMSLIB00005727802
8 spectra_filtered.mgf *..* :80 1528 -1 0 570.46 1 0.895151 0 0 290.113 377400.0 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/spectra_filtered.mgf8 -1 CMMC-LIBRARY.mgf 77172.2 11 0 44.0237 614.484 0 CCMSLIB00012472783
7 spectra_filtered.mgf *..* :80 1528 -1 0 570.46 1 0.895151 0 0 290.113 377400.0 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/spectra_filtered.mgf7 -1 CMMC-LIBRARY.mgf 77133.2 11 0 44.0014 614.461 0 CCMSLIB00012472783
68 spectra_filtered.mgf *..* :80 1528 -1 0 570.46 1 0.894096 0 0 290.113 443100.0 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/spectra_filtered.mgf68 -1 CMMC-LIBRARY.mgf 154349.0 10 0 88.05 658.51 0 CCMSLIB00012472783
440 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.893875 0 0 19744700.0 1191400.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf440 -1 MASSBANK.mgf 27415.8 36 0 28.0373 1050.71 0 CCMSLIB00005727802
409 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.893475 0 0 37035500.0 360000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf409 -1 MASSBANK.mgf 1944.29 37 0 2.01562 1034.67 0 CCMSLIB00005727067
408 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.893475 0 0 37035500.0 360000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf408 -1 MASSBANK.mgf 1942.99 37 0 2.01428 1034.68 0 CCMSLIB00005727067
21 spectra_filtered.mgf *..* :913 2686 -1 0 459.28 1 0.891793 0 0 208503.0 955800.0 Spectral Match to Decaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf21 -1 GNPS-NIST14-MATCHES.mgf 368400.0 16 0 169.199 628.479 0 CCMSLIB00003137173
20 spectra_filtered.mgf *..* :913 2686 -1 0 459.28 1 0.891793 0 0 208503.0 955800.0 Spectral Match to Decaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf20 -1 GNPS-NIST14-MATCHES.mgf 368401.0 16 0 169.199 628.479 0 CCMSLIB00003137173
22 spectra_filtered.mgf *..* :913 2686 -1 0 459.28 1 0.889197 0 0 208503.0 577100.0 Spectral Match to Decaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf22 -1 GNPS-NIST14-MATCHES.mgf 368400.0 16 0 169.199 628.479 0 CCMSLIB00003137173
471 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.886412 0 0 37035500.0 665700.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf471 -1 MASSBANK.mgf 27042.8 36 0 28.035 1064.72 0 CCMSLIB00005727067
398 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.881653 0 0 37035500.0 679000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf398 -1 MASSBANK.mgf 13554.6 36 0 14.0519 1022.64 0 CCMSLIB00005727067
80 spectra_filtered.mgf *..* :9415 9415 -1 0 684.578 1 0.880214 0 0 594209.0 25100.0 DGTSA(14:0/16:0); [M+H]+ C40H78N1O7 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf80 -1 PNNL-LIPIDS-POSITIVE.mgf 3051.86 5 0 2.08923 682.489 0 CCMSLIB00010072377
401 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.875158 0 0 37035500.0 2220400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf401 -1 MASSBANK.mgf 13518.2 34 0 14.0142 1022.68 0 CCMSLIB00005727067
413 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.875065 0 0 37035500.0 159000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf413 -1 MASSBANK.mgf 34.9718 29 0 0.0362549 1036.65 0 CCMSLIB00005727067
77 spectra_filtered.mgf *..* :1394 1212 -1 0 658.504 1 0.869939 0 0 239.036 358000.0 11-Deoxy-PGE1 [2M-2H2O+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/spectra_filtered.mgf77 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 21293.4 4 0 14.0218 672.526 0 CCMSLIB00012248169
415 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.864307 0 0 19744700.0 1862400.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf415 -1 MASSBANK.mgf 13709.5 37 0 14.0203 1036.69 0 CCMSLIB00005727802
414 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.861281 0 0 37035500.0 2740400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf414 -1 MASSBANK.mgf 35.325 33 0 0.0366211 1036.65 0 CCMSLIB00005727067
400 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.858622 0 0 19744700.0 913900.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf400 -1 MASSBANK.mgf 4.89394 36 0 0.00500488 1022.67 0 CCMSLIB00005727802
93 spectra_filtered.mgf *..* :16042 13964 -1 0 628.505 1 0.853339 0 0 215.407 134700.0 Amafolone [2M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/spectra_filtered.mgf93 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 140090.0 4 0 88.0471 716.552 0 CCMSLIB00012268277
92 spectra_filtered.mgf *..* :16042 13964 -1 0 628.505 1 0.847417 0 0 215.407 159900.0 Amafolone [2M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/spectra_filtered.mgf92 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 140089.0 4 0 88.0469 716.552 0 CCMSLIB00012268277
439 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.838949 0 0 37035500.0 676700.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf439 -1 MASSBANK.mgf 13483.2 33 0 13.9779 1050.67 0 CCMSLIB00005727067
436 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.838828 0 0 19744700.0 126200.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf436 -1 MASSBANK.mgf 25444.1 29 0 26.0209 1048.69 0 CCMSLIB00005727802
470 spectra_filtered.mgf *..* :84 84 -1 0 1036.69 1 0.838651 0 0 66792.0 697700.0 [Leu7]-Surfactin_C14i_monomethyl_ester_45019_dereplictor_pv_9.54813e-25 M+H DEREPLICATOR_IDENTIFIED_LIBRARY temp/spectra_filtered.mgf470 -1 DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 27041.5 36 0 28.0337 1064.72 0 CCMSLIB00000577574
387 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.838164 0 0 19744700.0 92800.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf387 -1 MASSBANK.mgf 13700.3 26 0 14.0109 1008.66 0 CCMSLIB00005727802
412 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.837157 0 0 37035500.0 1572000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf412 -1 MASSBANK.mgf 546.36 36 0 0.566406 1036.12 0 CCMSLIB00005727067
43 spectra_filtered.mgf *..* :51922 51922 -1 0 346.213 1 0.832588 0 0 220.633 110900.0 CHEMBL4950191 [M+H]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf43 -1 MSNLIB-POSITIVE.mgf 837999.0 4 0 290.126 636.339 0 CCMSLIB00012371734
45 spectra_filtered.mgf *..* :51922 51922 -1 0 346.213 1 0.832588 0 0 220.633 110900.0 CHEMBL4950191 [M+H]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf45 -1 MSNLIB-POSITIVE.mgf 837999.0 4 0 290.126 636.339 0 CCMSLIB00012371734
44 spectra_filtered.mgf *..* :51922 51922 -1 0 346.213 1 0.832588 0 0 220.633 110900.0 CHEMBL4950191 [M+H]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf44 -1 MSNLIB-POSITIVE.mgf 837999.0 4 0 290.126 636.339 0 CCMSLIB00012371734
42 spectra_filtered.mgf *..* :51922 51922 -1 0 346.213 1 0.832588 0 0 220.633 110900.0 CHEMBL4950191 [M+H]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf42 -1 MSNLIB-POSITIVE.mgf 837998.0 4 0 290.126 636.339 0 CCMSLIB00012371734
441 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.830432 0 0 37035500.0 73500.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf441 -1 MASSBANK.mgf 13520.2 23 0 14.0162 1050.71 0 CCMSLIB00005727067
403 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.828786 0 0 19744700.0 546300.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf403 -1 MASSBANK.mgf 1938.42 33 0 1.98236 1024.65 0 CCMSLIB00005727802
287 spectra_filtered.mgf *..* :20855 32854 -1 0 209.045 1 0.827379 0 0 10119.0 132800.0 Massbank:PR309199 Hydroxyferulic acid M-H MASSBANK temp/spectra_filtered.mgf287 -1 MASSBANK.mgf 3115820.0 4 0 651.346 860.391 0 CCMSLIB00005746406
131 spectra_filtered.mgf *..* :1698 1602 -1 0 415.253 1 0.824303 0 0 104562000.0 175200.0 Spectral Match to Nonaethylene glycol from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf131 -1 GNPS-NIST14-MATCHES.mgf 831604.0 13 0 345.326 760.579 0 CCMSLIB00003136089
39 spectra_filtered.mgf *..* :6 3623 -1 0 652.4 1 0.816679 0 0 232403000.0 180100.0 val-leu-pro-val-pro-gln M+H GNPS-LIBRARY temp/spectra_filtered.mgf39 -1 GNPS-LIBRARY.mgf 27601.4 12 0 18.0071 634.393 0 CCMSLIB00004679264
394 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.815547 0 0 37035500.0 76400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf394 -1 MASSBANK.mgf 17371.8 24 0 18.0092 1018.68 0 CCMSLIB00005727067
393 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.815547 0 0 37035500.0 76400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf393 -1 MASSBANK.mgf 17372.9 24 0 18.0103 1018.68 0 CCMSLIB00005727067
190 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.815078 0 0 161.918 51600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf190 -1 MONA.mgf 40275.0 11 0 34.2105 815.214 0 CCMSLIB00004707177
179 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf179 -1 MONA.mgf 40274.6 11 0 34.2102 815.214 0 CCMSLIB00004707177
178 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf178 -1 MONA.mgf 40274.8 11 0 34.2104 815.214 0 CCMSLIB00004707177
180 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf180 -1 MONA.mgf 40274.2 11 0 34.2099 815.214 0 CCMSLIB00004707177
181 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf181 -1 MONA.mgf 40273.9 11 0 34.2096 815.214 0 CCMSLIB00004707177
177 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf177 -1 MONA.mgf 40273.8 11 0 34.2095 815.214 0 CCMSLIB00004707177
176 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf176 -1 MONA.mgf 40273.4 11 0 34.2092 815.215 0 CCMSLIB00004707177
175 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf175 -1 MONA.mgf 40273.5 11 0 34.2093 815.215 0 CCMSLIB00004707177
182 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf182 -1 MONA.mgf 40274.4 11 0 34.21 815.214 0 CCMSLIB00004707177
171 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf171 -1 MONA.mgf 40273.5 11 0 34.2093 815.215 0 CCMSLIB00004707177
173 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf173 -1 MONA.mgf 40273.4 11 0 34.2092 815.215 0 CCMSLIB00004707177
172 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf172 -1 MONA.mgf 40273.5 11 0 34.2093 815.215 0 CCMSLIB00004707177
174 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.813848 0 0 161.918 63900.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf174 -1 MONA.mgf 40273.5 11 0 34.2093 815.215 0 CCMSLIB00004707177
200 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.812125 0 0 161.918 55500.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf200 -1 MONA.mgf 40273.2 10 0 34.209 815.215 0 CCMSLIB00004707177
201 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.812125 0 0 161.918 55500.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf201 -1 MONA.mgf 40272.0 10 0 34.208 815.216 0 CCMSLIB00004707177
455 spectra_filtered.mgf *..* :1 2497 -1 0 1036.69 1 0.811644 0 0 6313220000.0 2887200.0 Surfactin C M+H GNPS-LIBRARY temp/spectra_filtered.mgf455 -1 GNPS-LIBRARY.mgf 17370.3 31 0 18.0076 1054.7 0 CCMSLIB00000531487
299 spectra_filtered.mgf *..* :5908 5908 -1 0 716.523 1 0.810094 0 0 1063960.0 1772100.0 PE(16:0/18:1); [M-H]- C39H75N1O8P1 M-H PNNL-LIPIDS-NEGATIVE temp/spectra_filtered.mgf299 -1 PNNL-LIPIDS-NEGATIVE.mgf 226165.0 4 0 162.052 878.575 0 CCMSLIB00010068872
195 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809822 0 0 161.918 58700.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf195 -1 MONA.mgf 40274.2 12 0 34.2098 815.214 0 CCMSLIB00004707177
212 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf212 -1 MONA.mgf 40272.6 12 0 34.2085 815.216 0 CCMSLIB00004707177
203 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf203 -1 MONA.mgf 40274.7 12 0 34.2103 815.214 0 CCMSLIB00004707177
213 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf213 -1 MONA.mgf 40273.1 12 0 34.2089 815.215 0 CCMSLIB00004707177
211 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf211 -1 MONA.mgf 40272.6 12 0 34.2085 815.216 0 CCMSLIB00004707177
210 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf210 -1 MONA.mgf 40273.9 12 0 34.2096 815.214 0 CCMSLIB00004707177
209 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf209 -1 MONA.mgf 40273.4 12 0 34.2092 815.215 0 CCMSLIB00004707177
208 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf208 -1 MONA.mgf 40273.9 12 0 34.2096 815.214 0 CCMSLIB00004707177
207 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf207 -1 MONA.mgf 40274.0 12 0 34.2097 815.214 0 CCMSLIB00004707177
205 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf205 -1 MONA.mgf 40274.6 12 0 34.2102 815.214 0 CCMSLIB00004707177
204 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf204 -1 MONA.mgf 40274.0 12 0 34.2097 815.214 0 CCMSLIB00004707177
206 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf206 -1 MONA.mgf 40274.4 12 0 34.2101 815.214 0 CCMSLIB00004707177
202 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.809336 0 0 161.918 66100.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf202 -1 MONA.mgf 40274.8 12 0 34.2104 815.214 0 CCMSLIB00004707177
268 spectra_filtered.mgf *..* :28514 40513 -1 0 225.098 1 0.808977 0 0 1265040.0 63800.0 Massbank: Etofylline|7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione M+H MASSBANK temp/spectra_filtered.mgf268 -1 MASSBANK.mgf 2751340.0 4 0 619.322 844.42 0 CCMSLIB00005754065
481 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.808374 0 0 37035500.0 3509700.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf481 -1 MASSBANK.mgf 32749.8 31 0 33.9514 1070.64 0 CCMSLIB00005727067
193 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.807052 0 0 161.918 54700.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf193 -1 MONA.mgf 40273.9 11 0 34.2096 815.214 0 CCMSLIB00004707177
192 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.807052 0 0 161.918 54700.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf192 -1 MONA.mgf 40274.4 11 0 34.2101 815.214 0 CCMSLIB00004707177
191 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.807052 0 0 161.918 54700.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf191 -1 MONA.mgf 40274.2 11 0 34.2098 815.214 0 CCMSLIB00004707177
40 spectra_filtered.mgf *..* :6 3623 -1 0 652.4 1 0.805963 0 0 232403000.0 159500.0 val-leu-pro-val-pro-gln M+H GNPS-LIBRARY temp/spectra_filtered.mgf40 -1 GNPS-LIBRARY.mgf 27601.0 12 0 18.0069 634.393 0 CCMSLIB00004679264
189 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.80548 0 0 161.918 69800.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf189 -1 MONA.mgf 40275.5 12 0 34.2109 815.213 0 CCMSLIB00004707177
429 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.804487 0 0 19744700.0 1089300.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf429 -1 MASSBANK.mgf 17614.8 27 0 18.0141 1040.68 0 CCMSLIB00005727802
109 spectra_filtered.mgf *..* :29192 29192 -1 0 742.539 1 0.802868 0 0 82004.7 513900.0 PE(18:1/18:2); [M+H]+ C41H77N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf109 -1 PNNL-LIPIDS-POSITIVE.mgf 2716.23 5 0 2.01691 740.522 0 CCMSLIB00010100596
41 spectra_filtered.mgf *..* :3157 2751 -1 0 634.452 1 0.802337 0 0 445.253 272200.0 Nonoxynol-9 [M+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/spectra_filtered.mgf41 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.288604 14 0 0.000183105 634.452 0 CCMSLIB00012249708
76 spectra_filtered.mgf *..* :5 1725 -1 0 370.243 1 0.801402 0 0 258744.0 788400.0 PerindoprilErbumine M+H GNPS-SELLECKCHEM-FDA-PART1 temp/spectra_filtered.mgf76 -1 GNPS-SELLECKCHEM-FDA-PART1.mgf 813435.0 5 0 301.169 671.412 0 CCMSLIB00000005946
452 spectra_filtered.mgf *..* :1 2497 -1 0 1036.69 1 0.798392 0 0 6313220000.0 107100.0 Surfactin C M+H GNPS-LIBRARY temp/spectra_filtered.mgf452 -1 GNPS-LIBRARY.mgf 16423.9 19 0 17.0265 1053.72 0 CCMSLIB00000531487
479 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.795032 0 0 37035500.0 1041200.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf479 -1 MASSBANK.mgf 32749.7 32 0 33.9513 1070.64 0 CCMSLIB00005727067
188 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf188 -1 MONA.mgf 40275.1 12 0 34.2106 815.213 0 CCMSLIB00004707177
184 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf184 -1 MONA.mgf 40274.2 12 0 34.2099 815.214 0 CCMSLIB00004707177
186 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf186 -1 MONA.mgf 40274.2 12 0 34.2099 815.214 0 CCMSLIB00004707177
185 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf185 -1 MONA.mgf 40274.2 12 0 34.2099 815.214 0 CCMSLIB00004707177
183 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf183 -1 MONA.mgf 40273.9 12 0 34.2096 815.214 0 CCMSLIB00004707177
187 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.793713 0 0 161.918 71600.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf187 -1 MONA.mgf 40274.2 12 0 34.2099 815.214 0 CCMSLIB00004707177
392 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.793211 0 0 37035500.0 73000.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf392 -1 MASSBANK.mgf 17370.5 22 0 18.0078 1018.68 0 CCMSLIB00005727067
346 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.790803 0 0 37035500.0 245900.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf346 -1 MASSBANK.mgf 109081.0 27 0 113.083 923.607 0 CCMSLIB00005727067
480 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.789951 0 0 37035500.0 2211400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf480 -1 MASSBANK.mgf 32749.9 31 0 33.9515 1070.64 0 CCMSLIB00005727067
458 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.7896 0 0 19744700.0 830200.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf458 -1 MASSBANK.mgf 33203.3 31 0 33.956 1056.63 0 CCMSLIB00005727802
484 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.788552 0 0 37035500.0 1050500.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf484 -1 MASSBANK.mgf 32780.1 30 0 33.9828 1070.67 0 CCMSLIB00005727067
199 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.783247 0 0 161.918 55300.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf199 -1 MONA.mgf 40273.3 10 0 34.2091 815.215 0 CCMSLIB00004707177
198 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.783247 0 0 161.918 55300.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf198 -1 MONA.mgf 40273.4 10 0 34.2092 815.215 0 CCMSLIB00004707177
197 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.783247 0 0 161.918 55300.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf197 -1 MONA.mgf 40273.8 10 0 34.2095 815.214 0 CCMSLIB00004707177
196 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.783247 0 0 161.918 55300.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf196 -1 MONA.mgf 40274.0 10 0 34.2097 815.214 0 CCMSLIB00004707177
194 spectra_filtered.mgf *..* :16114 34577 -1 0 849.424 1 0.781887 0 0 161.918 57500.0 (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid [M+Na]+ MONA temp/spectra_filtered.mgf194 -1 MONA.mgf 40274.0 11 0 34.2097 815.214 0 CCMSLIB00004707177
12 spectra_filtered.mgf *..* :4184 1641 -1 0 515.359 1 0.779773 0 0 1587350.0 235600.0 Spectral Match to p-tert-Octylphenol heptaglycol ether from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf12 -1 GNPS-NIST14-MATCHES.mgf 203892.0 14 0 105.078 620.437 0 CCMSLIB00003136128
457 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.779669 0 0 19744700.0 885700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf457 -1 MASSBANK.mgf 33203.3 32 0 33.956 1056.63 0 CCMSLIB00005727802
72 spectra_filtered.mgf *..* :3400 2781 -1 0 691.46 1 0.773558 0 0 284166.0 127900.0 Spectral Match to p-tert-Octylphenol undecaglycol ether from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf72 -1 GNPS-NIST14-MATCHES.mgf 39044.1 16 0 26.9974 664.463 0 CCMSLIB00003137268
126 spectra_filtered.mgf *..* :1110 4860 -1 0 771.517 1 0.772804 0 0 29423.1 463100.0 PG(18:2_18:2) - [2,3-di[octadeca-9,12-dienoyloxy]propoxy][2,3-dihydroxypropoxy]phosphinic acid M+H GNPS-LIBRARY temp/spectra_filtered.mgf126 -1 GNPS-LIBRARY.mgf 38873.4 5 0 29.9915 741.526 0 CCMSLIB00005436318
114 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf114 -1 MONA.mgf 384889.0 11 0 205.993 741.195 0 CCMSLIB00004709934
113 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf113 -1 MONA.mgf 384888.0 11 0 205.993 741.195 0 CCMSLIB00004709934
112 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf112 -1 MONA.mgf 384888.0 11 0 205.993 741.195 0 CCMSLIB00004709934
115 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf115 -1 MONA.mgf 384890.0 11 0 205.994 741.196 0 CCMSLIB00004709934
110 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf110 -1 MONA.mgf 384890.0 11 0 205.994 741.196 0 CCMSLIB00004709934
111 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.771747 0 0 359.845 54500.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf111 -1 MONA.mgf 384888.0 11 0 205.993 741.195 0 CCMSLIB00004709934
474 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.766733 0 0 19744700.0 23605700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf474 -1 MASSBANK.mgf 44063.9 39 0 45.0628 1067.73 0 CCMSLIB00005727802
59 spectra_filtered.mgf *..* :6 3623 -1 0 652.4 1 0.762372 0 0 232403000.0 146800.0 val-leu-pro-val-pro-gln M+H GNPS-LIBRARY temp/spectra_filtered.mgf59 -1 GNPS-LIBRARY.mgf 6.26817 8 0 0.00408936 652.404 0 CCMSLIB00004679264
58 spectra_filtered.mgf *..* :6 3623 -1 0 652.4 1 0.762372 0 0 232403000.0 146800.0 val-leu-pro-val-pro-gln M+H GNPS-LIBRARY temp/spectra_filtered.mgf58 -1 GNPS-LIBRARY.mgf 18.6174 8 0 0.012146 652.412 0 CCMSLIB00004679264
379 spectra_filtered.mgf *..* :21 21 -1 0 1022.68 1 0.761441 0 0 219944.0 554200.0 [Val7]-Surfactin_C15ai_45009_dereplictor_pv_9.80728e-39 M+H DEREPLICATOR_IDENTIFIED_LIBRARY temp/spectra_filtered.mgf379 -1 DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 41119.0 37 0 42.0516 980.628 0 CCMSLIB00000577511
14 spectra_filtered.mgf *..* :340 340 -1 0 560.289 1 0.761309 0 0 75996.0 418700.0 versicoloritide_A_22810_dereplictor_pv_1.77097e-11 M+H DEREPLICATOR_IDENTIFIED_LIBRARY temp/spectra_filtered.mgf14 -1 DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 110719.0 6 0 62.0347 622.324 0 CCMSLIB00000577830
456 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.761042 0 0 19744700.0 852700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf456 -1 MASSBANK.mgf 33203.5 34 0 33.9562 1056.63 0 CCMSLIB00005727802
491 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.759416 0 0 19744700.0 520000.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf491 -1 MASSBANK.mgf 55797.2 37 0 57.0621 1079.73 0 CCMSLIB00005727802
512 spectra_filtered.mgf *..* :10777 29240 -1 0 267.159 1 0.757561 0 0 212.914 157300.0 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one [M+H]+ MONA temp/spectra_filtered.mgf512 -1 MONA.mgf 3089780.0 4 0 825.464 1092.62 0 CCMSLIB00004701840
492 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.75228 0 0 19744700.0 442800.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf492 -1 MASSBANK.mgf 55798.0 35 0 57.0629 1079.73 0 CCMSLIB00005727802
404 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.744718 0 0 19744700.0 463000.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf404 -1 MASSBANK.mgf 1939.73 30 0 1.9837 1024.65 0 CCMSLIB00005727802
19 spectra_filtered.mgf *..* :9415 9415 -1 0 684.578 1 0.742259 0 0 594209.0 202300.0 DGTSA(14:0/16:0); [M+H]+ C40H78N1O7 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf19 -1 PNNL-LIPIDS-POSITIVE.mgf 81948.3 5 0 56.1 628.478 0 CCMSLIB00010072377
517 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.738596 0 0 37035500.0 315400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf517 -1 MASSBANK.mgf 55037.8 31 0 57.0571 1093.75 0 CCMSLIB00005727067
384 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.73742 0 0 19744700.0 2518300.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf384 -1 MASSBANK.mgf 27404.7 31 0 28.026 994.644 0 CCMSLIB00005727802
586 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.737145 0 0 37035500.0 483500.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf586 -1 MASSBANK.mgf 96515.3 35 0 100.056 1136.75 0 CCMSLIB00005727067
108 spectra_filtered.mgf *..* :5289 273 -1 0 740.521 1 0.735442 0 0 170014.0 536800.0 Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 M+H GNPS-NIST14-MATCHES temp/spectra_filtered.mgf108 -1 GNPS-NIST14-MATCHES.mgf 818.45 6 0 0.606079 739.915 0 CCMSLIB00003134759
469 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.734628 0 0 37035500.0 118300.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf469 -1 MASSBANK.mgf 27039.7 19 0 28.0317 1064.72 0 CCMSLIB00005727067
519 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.733683 0 0 19744700.0 496300.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf519 -1 MASSBANK.mgf 71475.5 36 0 73.0959 1095.77 0 CCMSLIB00005727802
443 spectra_filtered.mgf *..* :1 2497 -1 0 1036.69 1 0.73218 0 0 6313220000.0 1147100.0 Surfactin C M+H GNPS-LIBRARY temp/spectra_filtered.mgf443 -1 GNPS-LIBRARY.mgf 15429.0 26 0 15.9951 1052.69 0 CCMSLIB00000531487
391 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.732166 0 0 37035500.0 181800.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf391 -1 MASSBANK.mgf 17371.7 26 0 18.009 1018.68 0 CCMSLIB00005727067
453 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.731645 0 0 37035500.0 893900.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf453 -1 MASSBANK.mgf 17322.4 32 0 17.958 1054.65 0 CCMSLIB00005727067
132 spectra_filtered.mgf *..* :97090 97089 -1 0 633.29 1 0.729677 0 0 2118.0 251900.0 N-((S)-10-(((S)-1-(3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)-1-oxopropan-2-yl)amino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide [M+Na]+ BMDMS-NP temp/spectra_filtered.mgf132 -1 BMDMS-NP.mgf 202272.0 7 0 128.097 761.387 0 CCMSLIB00006451390
433 spectra_filtered.mgf *..* :97243 97242 -1 0 1024.62 1 0.729301 0 0 283.597 32300.0 CHEBI:182584 [M+NH4]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf433 -1 MSNLIB-POSITIVE.mgf 19555.9 6 0 20.0374 1044.66 0 CCMSLIB00012448495
250 spectra_filtered.mgf *..* :1945 1511 -1 0 330.168 1 0.727149 0 0 221406.0 52000.0 Tyr-C8:0 M+Na ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/spectra_filtered.mgf250 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 1539450.0 4 0 508.279 838.447 0 CCMSLIB00011434954
249 spectra_filtered.mgf *..* :1945 1511 -1 0 330.168 1 0.727149 0 0 221406.0 52000.0 Tyr-C8:0 M+Na ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/spectra_filtered.mgf249 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 1539460.0 4 0 508.279 838.447 0 CCMSLIB00011434954
520 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.726501 0 0 19744700.0 480700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf520 -1 MASSBANK.mgf 71474.3 34 0 73.0947 1095.76 0 CCMSLIB00005727802
571 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.725312 0 0 19744700.0 454400.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf571 -1 MASSBANK.mgf 96912.3 33 0 99.1093 1121.78 0 CCMSLIB00005727802
572 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.725312 0 0 19744700.0 454400.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf572 -1 MASSBANK.mgf 96910.4 33 0 99.1074 1121.78 0 CCMSLIB00005727802
570 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.725312 0 0 19744700.0 454400.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf570 -1 MASSBANK.mgf 96899.7 33 0 99.0964 1121.77 0 CCMSLIB00005727802
385 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.723264 0 0 19744700.0 203700.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf385 -1 MASSBANK.mgf 17605.9 27 0 18.005 1004.66 0 CCMSLIB00005727802
499 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.721682 0 0 37035500.0 256100.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf499 -1 MASSBANK.mgf 43464.5 28 0 45.0592 1081.75 0 CCMSLIB00005727067
500 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.721682 0 0 37035500.0 256100.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf500 -1 MASSBANK.mgf 43466.6 28 0 45.0614 1081.75 0 CCMSLIB00005727067
419 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.721006 0 0 37035500.0 482400.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf419 -1 MASSBANK.mgf 1907.43 30 0 1.97742 1038.67 0 CCMSLIB00005727067
402 spectra_filtered.mgf *..* :1 2497 -1 0 1036.69 1 0.720593 0 0 6313220000.0 251300.0 Surfactin C M+H GNPS-LIBRARY temp/spectra_filtered.mgf402 -1 GNPS-LIBRARY.mgf 11609.5 22 0 12.0354 1024.65 0 CCMSLIB00000531487
607 spectra_filtered.mgf *..* :4639 4639 -1 0 228.098 1 0.718108 0 0 106.903 218400.0 2'-deoxycytidine [M+H]+ MSNLIB-POSITIVE temp/spectra_filtered.mgf607 -1 MSNLIB-POSITIVE.mgf 4093360.0 4 0 933.688 1161.79 0 CCMSLIB00012278940
574 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.715895 0 0 19744700.0 700200.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf574 -1 MASSBANK.mgf 97843.5 36 0 100.062 1122.73 0 CCMSLIB00005727802
121 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf121 -1 MONA.mgf 384888.0 10 0 205.993 741.195 0 CCMSLIB00004709934
120 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf120 -1 MONA.mgf 384887.0 10 0 205.992 741.194 0 CCMSLIB00004709934
119 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf119 -1 MONA.mgf 384888.0 10 0 205.993 741.195 0 CCMSLIB00004709934
118 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf118 -1 MONA.mgf 384889.0 10 0 205.993 741.195 0 CCMSLIB00004709934
117 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf117 -1 MONA.mgf 384889.0 10 0 205.993 741.195 0 CCMSLIB00004709934
116 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.715104 0 0 359.845 52600.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf116 -1 MONA.mgf 384889.0 10 0 205.993 741.195 0 CCMSLIB00004709934
50 spectra_filtered.mgf *..* :3909 3909 -1 0 738.625 1 0.712996 0 0 4382180.0 143800.0 DGTSA(16:0/18:1); [M+H]+ C44H84N1O7 M+H PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf50 -1 PNNL-LIPIDS-POSITIVE.mgf 132878.0 7 0 98.147 640.478 0 CCMSLIB00010059335
333 spectra_filtered.mgf *..* :10882 10882 -1 0 906.849 1 0.710212 0 0 1385180.0 12100.0 TG(18:0/18:0/18:1); [M+NH4]+ C57H112N1O6 M+NH4 PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf333 -1 PNNL-LIPIDS-POSITIVE.mgf 13191.8 4 0 11.963 918.812 0 CCMSLIB00010075540
332 spectra_filtered.mgf *..* :10882 10882 -1 0 906.849 1 0.710212 0 0 1385180.0 12100.0 TG(18:0/18:0/18:1); [M+NH4]+ C57H112N1O6 M+NH4 PNNL-LIPIDS-POSITIVE temp/spectra_filtered.mgf332 -1 PNNL-LIPIDS-POSITIVE.mgf 13192.4 4 0 11.9635 918.812 0 CCMSLIB00010075540
123 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.709711 0 0 359.845 34800.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf123 -1 MONA.mgf 384885.0 8 0 205.991 741.193 0 CCMSLIB00004709934
124 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.709711 0 0 359.845 34800.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf124 -1 MONA.mgf 384887.0 8 0 205.993 741.195 0 CCMSLIB00004709934
122 spectra_filtered.mgf *..* :18871 37334 -1 0 535.202 1 0.709711 0 0 359.845 34800.0 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol [M+H]+ MONA temp/spectra_filtered.mgf122 -1 MONA.mgf 384888.0 8 0 205.993 741.195 0 CCMSLIB00004709934
16 spectra_filtered.mgf *..* :18847 37310 -1 0 486.215 1 0.708983 0 0 194.93 132000.0 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione [M-H]- MONA temp/spectra_filtered.mgf16 -1 MONA.mgf 290268.0 4 0 141.133 627.348 0 CCMSLIB00004709910
425 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.707851 0 0 19744700.0 442900.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf425 -1 MASSBANK.mgf 17563.2 29 0 17.9614 1040.63 0 CCMSLIB00005727802
573 spectra_filtered.mgf *..* :2251 14250 -1 0 1022.67 1 0.706347 0 0 19744700.0 875300.0 Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop M+H MASSBANK temp/spectra_filtered.mgf573 -1 MASSBANK.mgf 97843.7 36 0 100.062 1122.73 0 CCMSLIB00005727802
418 spectra_filtered.mgf *..* :1 2497 -1 0 1036.69 1 0.706097 0 0 6313220000.0 773100.0 Surfactin C M+H GNPS-LIBRARY temp/spectra_filtered.mgf418 -1 GNPS-LIBRARY.mgf 1910.02 22 0 1.9801 1038.67 0 CCMSLIB00000531487
15 spectra_filtered.mgf *..* :24595 43058 -1 0 591.168 1 0.705228 0 0 178.809 372500.0 5-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one [M+Na]+ MONA temp/spectra_filtered.mgf15 -1 MONA.mgf 61204.2 4 0 36.1819 627.35 0 CCMSLIB00004715658
549 spectra_filtered.mgf *..* :1516 13515 -1 0 1036.69 1 0.704237 0 0 37035500.0 326200.0 Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc M+H MASSBANK temp/spectra_filtered.mgf549 -1 MASSBANK.mgf 70502.9 29 0 73.0896 1109.78 0 CCMSLIB00005727067
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14677277112 013375 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000001 14677277112 017225 0 ustar root root
nf_output/HMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 013625 0 ustar root root
nf_output/LDB_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277111 014774 0 ustar root root
nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277116 016107 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14677277116 017616 0 ustar root root
nf_output/clustering/ 0000755 0000000 0000000 00000000000 14677277124 013777 5 ustar root root nf_output/clustering/featuretable_reformated.csv 0000644 0000000 0000000 00000103611 14677277112 021366 0 ustar root root row ID,row m/z,row retention time,intensity_measure,Bianco1_MeOH_CE.raw Peak area,BCP32_TYP_Fraz_90.raw Peak area,Unnamed: 5
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=3
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END IONS
BEGIN IONS
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195.1167 1.1E3
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283.1324 1.1E3
320.1489 1.1E3
344.2214 1.1E3
396.2159 1.3E3
414.2263 1.0E3
446.2315 2.7E3
463.2583 1.0E3
464.2425 1.4E3
577.3261 2.3E3
595.3369 5.1E3
613.3472 5.5E3
614.4615 1.6E4
END IONS
BEGIN IONS
FEATURE_ID=5
PEPMASS=614.3181
SCANS=5
RTINSECONDS=1281.204
CHARGE=1+
MSLEVEL=2
55.0549 3.3E3
72.0813 3.7E5
73.0846 2.4E3
74.0605 4.8E3
86.0970 1.4E3
98.0970 1.6E3
120.0805 2.4E3
143.1183 1.0E3
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254.1493 1.1E4
260.1273 1.3E3
261.1590 2.8E3
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309.1912 1.2E3
315.1689 4.6E3
330.1804 1.9E3
333.1801 5.3E3
337.1866 1.7E3
338.1706 1.8E3
343.1644 9.6E4
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361.1749 2.4E4
362.1783 2.0E3
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401.2173 1.4E3
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415.2429 3.6E3
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456.3680 1.3E3
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502.2651 2.6E3
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514.3010 1.1E4
515.2488 5.2E3
515.2846 4.1E3
516.2816 1.6E3
526.3006 1.3E3
543.2805 2.9E3
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587.3255 1.3E3
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597.3391 1.2E3
613.3457 1.0E3
614.3188 1.4E3
614.4612 2.3E5
615.3486 2.1E4
615.4641 2.1E4
END IONS
BEGIN IONS
FEATURE_ID=6
PEPMASS=614.4624
SCANS=6
RTINSECONDS=1701.167
CHARGE=1+
MSLEVEL=2
86.0968 1.0E3
89.0600 2.4E3
133.0857 3.1E3
177.1119 2.1E3
236.1491 1.4E3
245.1853 1.9E3
344.1965 5.5E3
355.1967 1.2E3
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370.2578 2.5E3
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376.2322 1.2E4
415.2537 3.7E3
443.2645 3.1E3
456.3672 3.1E3
474.3781 1.8E4
475.3818 1.9E3
486.3065 1.4E3
514.3021 5.1E3
613.4481 1.3E3
613.5236 3.0E3
614.4615 6.8E5
615.3498 8.2E3
615.4647 8.6E4
END IONS
BEGIN IONS
FEATURE_ID=7
PEPMASS=614.4614
SCANS=7
RTINSECONDS=2062.374
CHARGE=1+
MSLEVEL=2
57.0706 2.0E3
71.0860 3.1E3
73.0652 1.3E3
85.1016 3.1E3
87.0445 2.9E3
88.0762 5.9E3
89.0601 7.6E4
97.1015 1.2E3
99.1170 1.3E3
107.0705 1.1E3
113.1328 1.1E3
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130.0860 1.3E3
131.0699 1.8E3
133.0858 1.0E5
161.1171 1.1E3
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177.1119 4.7E4
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195.1228 1.0E3
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239.1479 3.0E3
265.1639 3.6E3
271.2625 5.6E3
283.1742 4.9E3
309.1898 2.5E3
315.2886 3.9E3
327.2000 6.0E3
353.2163 1.1E3
371.2266 1.4E4
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415.2528 6.6E4
416.2560 4.4E3
474.3779 2.4E3
597.4556 9.7E3
598.4584 1.9E3
614.4609 8.0E4
614.4822 6.7E3
615.4640 1.3E4
615.4871 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=8
PEPMASS=614.4837
SCANS=8
RTINSECONDS=1966.555
CHARGE=1+
MSLEVEL=2
57.0706 2.0E3
71.0860 3.1E3
73.0652 1.3E3
85.1016 3.1E3
87.0445 2.9E3
88.0762 5.9E3
89.0601 7.6E4
97.1015 1.2E3
99.1170 1.3E3
107.0705 1.1E3
113.1328 1.1E3
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130.0860 1.3E3
131.0699 1.8E3
133.0858 1.0E5
161.1171 1.1E3
175.0961 2.0E3
177.1119 4.7E4
178.1151 1.6E3
183.2107 2.4E3
195.1228 1.0E3
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239.1479 3.0E3
265.1639 3.6E3
271.2625 5.6E3
283.1742 4.9E3
309.1898 2.5E3
315.2886 3.9E3
327.2000 6.0E3
353.2163 1.1E3
371.2266 1.4E4
372.2297 2.3E3
376.2315 1.6E3
415.2528 6.6E4
416.2560 4.4E3
474.3779 2.4E3
597.4556 9.7E3
598.4584 1.9E3
614.4609 8.0E4
614.4822 6.7E3
615.4640 1.3E4
615.4871 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=9
PEPMASS=615.3481
SCANS=9
RTINSECONDS=1000.47
CHARGE=1+
MSLEVEL=2
70.0656 1.3E3
86.0970 1.5E3
88.0760 1.7E3
120.0809 2.9E3
182.1171 2.3E3
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254.1490 1.9E3
261.1591 2.2E3
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330.1798 2.0E3
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362.2065 1.7E3
367.2333 1.1E3
401.2167 1.6E3
415.2335 1.1E3
415.2705 1.3E3
419.2287 1.5E3
427.2328 6.4E3
433.2804 1.1E3
443.2647 4.1E3
445.2432 4.8E3
450.2695 2.3E3
461.2749 1.3E3
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484.2552 1.3E3
498.2700 3.3E3
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514.3007 1.0E3
516.2814 1.3E3
526.3013 9.2E3
527.3054 1.2E3
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570.3270 2.0E3
587.3548 1.6E3
597.3372 6.4E3
614.4612 1.2E4
615.3495 4.9E3
615.4643 9.8E3
END IONS
BEGIN IONS
FEATURE_ID=10
PEPMASS=615.3495
SCANS=10
RTINSECONDS=1319.973
CHARGE=1+
MSLEVEL=2
51.2979 1.8E3
51.4621 1.7E3
55.1547 1.7E3
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614.4618 1.4E5
615.3491 3.3E5
615.4644 9.3E4
616.3524 4.2E4
616.4711 3.5E3
END IONS
BEGIN IONS
FEATURE_ID=11
PEPMASS=619.3440
SCANS=11
RTINSECONDS=1208.77
CHARGE=1+
MSLEVEL=2
72.0811 3.0E3
86.0966 6.6E3
91.5061 1.2E3
120.0653 1.8E3
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155.1176 2.3E3
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520.2756 1.2E4
521.2803 1.5E3
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592.3508 2.7E3
601.3329 3.5E4
602.3356 6.1E3
619.3436 2.6E5
620.3471 3.9E4
END IONS
BEGIN IONS
FEATURE_ID=12
PEPMASS=620.4368
SCANS=12
RTINSECONDS=1650.244
CHARGE=1+
MSLEVEL=2
57.0706 3.7E3
87.0445 4.7E3
89.0601 2.9E4
121.0652 1.6E3
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147.0803 1.3E3
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321.2416 1.1E4
327.2007 1.1E3
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447.2580 1.5E3
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491.2839 1.5E4
492.2878 1.5E3
515.3577 1.5E3
559.3823 2.8E3
603.4092 4.6E4
604.4123 5.0E3
620.4357 3.4E4
620.4884 1.1E3
621.4405 3.7E3
END IONS
BEGIN IONS
FEATURE_ID=13
PEPMASS=621.3402
SCANS=13
RTINSECONDS=833.095
CHARGE=1+
MSLEVEL=2
70.0656 8.0E3
91.5063 1.1E3
115.0867 8.5E4
217.1333 1.9E4
235.1436 5.0E3
245.1280 5.9E4
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342.1815 1.1E3
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360.1910 2.5E4
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408.1914 2.9E3
479.2643 1.1E4
480.2686 1.3E3
507.2593 1.8E4
508.2628 2.3E3
522.2701 5.0E3
576.3168 1.1E3
604.3120 2.3E3
621.3386 4.2E3
END IONS
BEGIN IONS
FEATURE_ID=14
PEPMASS=622.3237
SCANS=14
RTINSECONDS=907.957
CHARGE=1+
MSLEVEL=2
70.0656 9.9E3
116.0707 6.0E3
136.0760 1.5E3
217.1335 2.7E4
218.1369 1.7E3
235.1438 8.6E3
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360.1911 1.5E5
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365.1853 2.6E3
408.1909 2.2E3
479.2643 8.1E3
507.2595 1.1E4
508.2617 1.3E3
523.2540 7.2E3
622.3224 3.4E3
END IONS
BEGIN IONS
FEATURE_ID=15
PEPMASS=627.3500
SCANS=15
RTINSECONDS=889.947
CHARGE=1+
MSLEVEL=2
70.0656 2.7E3
91.5081 1.1E3
155.0815 2.3E3
217.1331 3.2E3
229.1545 3.2E4
230.1573 1.0E3
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252.1335 2.1E3
270.1440 1.6E3
286.1755 8.4E3
337.2228 2.1E3
342.1807 3.2E3
365.2172 3.3E3
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384.2317 1.5E4
399.2020 1.1E4
496.2537 1.5E3
530.2958 1.1E4
609.3383 3.3E3
627.3491 1.0E5
628.3523 1.3E4
628.4760 2.4E3
END IONS
BEGIN IONS
FEATURE_ID=16
PEPMASS=627.3476
SCANS=16
RTINSECONDS=1020.659
CHARGE=1
MSLEVEL=2
70.0657 1.3E3
182.1174 1.2E3
217.1332 1.4E3
229.1544 1.3E4
245.1282 3.6E3
286.1753 2.9E3
383.2283 9.5E4
384.2321 5.5E3
399.2025 3.1E3
530.2965 5.0E3
609.3354 1.5E3
626.4601 1.2E3
627.3488 3.5E4
627.4633 1.1E3
628.3517 4.2E3
628.4772 1.8E4
END IONS
BEGIN IONS
FEATURE_ID=17
PEPMASS=628.4772
SCANS=17
RTINSECONDS=1141.182
CHARGE=1+
MSLEVEL=2
182.1174 1.8E3
390.2475 2.0E3
474.3779 4.1E3
628.4771 1.3E5
629.4804 2.0E4
END IONS
BEGIN IONS
FEATURE_ID=18
PEPMASS=628.4774
SCANS=18
RTINSECONDS=1308.486
CHARGE=1+
MSLEVEL=2
182.1173 2.1E3
236.1486 2.1E3
372.2373 2.3E3
390.2477 7.4E3
456.3676 1.9E3
474.3781 1.5E4
475.3812 1.3E3
627.4641 4.0E3
628.4771 5.0E5
629.4802 6.7E4
END IONS
BEGIN IONS
FEATURE_ID=19
PEPMASS=628.4780
SCANS=19
RTINSECONDS=1691.467
CHARGE=1+
MSLEVEL=2
51.5913 1.4E3
51.9174 1.5E3
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59.2971 1.5E3
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63.4044 1.7E3
66.4054 1.8E3
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74.7467 2.1E3
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91.8705 1.7E3
92.7078 1.9E3
95.6360 1.7E3
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548.5023 2.1E3
572.8389 2.3E3
627.4644 1.4E4
628.4771 2.1E6
629.4802 2.8E5
637.9914 2.0E3
647.7135 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=20
PEPMASS=628.4794
SCANS=20
RTINSECONDS=2090.846
CHARGE=1+
MSLEVEL=2
87.0445 4.3E3
88.0760 3.3E3
89.0601 1.7E5
90.0636 1.2E3
91.0757 1.1E3
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265.1643 9.7E3
283.1747 9.1E3
309.1900 4.8E3
327.2004 1.4E4
328.2033 1.4E3
353.2159 2.7E3
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390.2474 2.1E3
397.2422 1.8E3
415.2528 2.3E5
416.2560 1.9E4
474.3770 3.3E3
611.4707 1.5E3
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628.4764 1.2E5
628.4984 1.6E4
629.3760 2.0E3
629.4799 2.1E4
629.5017 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=21
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SCANS=21
RTINSECONDS=2095.987
CHARGE=1+
MSLEVEL=2
87.0445 4.3E3
88.0760 3.3E3
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90.0636 1.2E3
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107.0704 1.0E3
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239.1486 7.2E3
265.1643 9.7E3
283.1747 9.1E3
309.1900 4.8E3
327.2004 1.4E4
328.2033 1.4E3
353.2159 2.7E3
371.2267 3.1E4
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390.2474 2.1E3
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415.2528 2.3E5
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628.4764 1.2E5
628.4984 1.6E4
629.3760 2.0E3
629.4799 2.1E4
629.5017 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=22
PEPMASS=628.4787
SCANS=22
RTINSECONDS=2102.299
CHARGE=1+
MSLEVEL=2
87.0445 3.0E3
88.0761 1.3E3
89.0601 1.0E5
107.0705 1.2E3
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371.2266 2.7E4
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397.2425 1.6E3
415.2529 1.4E5
416.2563 1.1E4
474.3765 2.3E3
611.4700 1.3E3
628.3738 4.1E3
628.4764 6.2E4
628.4985 1.3E4
629.4796 1.2E4
629.5015 1.3E3
END IONS
BEGIN IONS
FEATURE_ID=23
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SCANS=23
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MSLEVEL=2
56.0460 1.0E3
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627.4650 5.0E3
628.4771 1.0E6
629.4803 1.5E5
647.2172 1.2E3
END IONS
BEGIN IONS
FEATURE_ID=24
PEPMASS=628.4990
SCANS=24
RTINSECONDS=2030.018
CHARGE=1+
MSLEVEL=2
89.0600 7.3E3
117.0912 1.5E3
133.0858 1.1E4
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415.2529 7.3E3
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474.3778 1.8E4
475.3825 1.4E3
627.4634 2.5E3
628.3768 5.5E3
628.4772 5.8E5
629.4804 7.5E4
END IONS
BEGIN IONS
FEATURE_ID=25
PEPMASS=628.4996
SCANS=25
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CHARGE=1+
MSLEVEL=2
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416.2561 7.7E3
611.4689 1.2E3
628.3732 3.4E3
628.4759 3.2E4
628.4982 1.3E4
629.4792 5.4E3
629.5022 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=26
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MSLEVEL=2
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END IONS
BEGIN IONS
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MSLEVEL=2
50.2801 4.6E3
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632.4683 7.6E3
633.3452 8.4E3
END IONS
BEGIN IONS
FEATURE_ID=28
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MSLEVEL=2
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55.5755 1.3E3
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632.3426 7.7E3
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663.8265 1.7E3
END IONS
BEGIN IONS
FEATURE_ID=29
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415.2698 3.2E3
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632.1766 1.3E3
632.3447 9.3E3
632.4705 2.5E3
647.7441 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=30
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SCANS=30
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MSLEVEL=2
72.0813 1.6E3
86.0968 7.1E4
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362.2062 1.7E3
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415.2698 2.0E3
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533.2748 3.9E4
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631.4848 1.4E3
632.3436 1.3E3
632.4357 1.2E3
632.4720 2.4E3
633.3592 1.3E4
END IONS
BEGIN IONS
FEATURE_ID=31
PEPMASS=632.3431
SCANS=31
RTINSECONDS=1107.143
CHARGE=1+
MSLEVEL=2
72.0812 8.3E3
86.0968 1.2E5
87.1003 1.1E3
120.0809 1.2E4
155.1179 1.5E3
162.0913 1.3E3
190.0857 2.5E3
231.1125 1.7E4
233.1644 3.5E3
261.1592 2.1E3
275.1747 5.0E3
303.1699 1.6E5
304.1729 9.3E3
330.1806 2.1E3
343.1641 1.9E3
344.1963 1.7E5
345.1996 1.3E4
361.1744 1.6E3
422.2431 1.8E3
442.2321 5.3E3
443.2644 1.6E3
450.2378 8.9E3
460.2430 2.3E3
515.2646 2.9E3
533.2748 7.4E4
534.2781 1.1E4
604.3486 1.0E3
631.4853 1.5E3
632.3443 3.1E3
632.4343 1.3E3
632.4722 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=32
PEPMASS=632.3439
SCANS=32
RTINSECONDS=1318.066
CHARGE=1+
MSLEVEL=2
72.0813 3.6E3
86.0968 1.4E5
87.1003 1.7E3
89.0601 1.7E3
120.0808 1.7E4
133.0860 1.8E3
155.1176 1.5E3
162.0911 1.7E3
177.1121 1.3E3
184.0730 2.7E3
190.0858 2.6E3
231.1123 1.8E4
233.1645 3.9E3
261.1595 2.0E3
275.1747 4.7E3
302.1858 5.3E3
303.1699 1.9E5
304.1731 8.0E3
330.1807 3.4E3
344.1963 1.5E5
345.1996 9.9E3
415.2688 3.0E3
422.2432 2.7E3
443.2644 1.4E3
450.2374 7.8E3
451.2411 1.2E3
491.3725 2.8E3
515.2639 3.4E3
533.2747 8.0E4
534.2778 1.1E4
604.3476 7.8E3
631.4587 1.4E3
631.4855 4.9E3
632.3425 3.1E3
632.4363 3.0E3
632.4716 9.9E3
633.3466 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=33
PEPMASS=633.3610
SCANS=33
RTINSECONDS=859.894
CHARGE=1+
MSLEVEL=2
72.0810 1.7E3
86.0966 7.0E3
120.0655 1.8E3
120.0806 2.5E3
143.1177 1.0E3
155.1177 1.7E3
171.1130 6.5E3
173.0916 2.5E3
183.1121 3.0E3
191.1027 2.7E3
231.1125 3.0E3
233.1645 1.2E4
246.1443 1.4E3
254.1494 3.6E3
261.1593 1.8E4
262.1623 1.7E3
268.1643 1.1E3
272.1602 8.6E3
286.1754 1.0E3
290.1704 1.2E4
300.2066 1.7E3
309.1914 2.0E3
326.1855 1.2E3
327.2019 2.0E3
328.1856 3.2E3
330.1805 6.2E3
337.1862 2.6E3
344.1963 1.0E5
345.1993 7.5E3
345.2128 3.6E3
355.1967 9.8E3
358.1750 5.3E3
362.2065 3.8E3
367.2332 3.7E3
373.2074 1.7E4
385.2437 1.8E3
398.2423 1.0E3
401.2178 4.0E3
415.2336 3.2E3
415.2692 1.9E4
416.2734 1.6E3
419.2277 1.4E3
429.2135 2.6E3
433.2444 1.3E3
433.2802 1.5E3
443.2645 6.7E4
444.2672 7.8E3
445.2434 1.6E3
450.2700 3.7E3
461.2746 2.1E3
463.2544 3.6E3
468.2809 5.4E3
469.2801 1.5E3
484.2550 1.2E3
486.2911 1.2E3
486.3068 7.3E3
487.2915 1.2E3
487.3101 1.1E3
502.2647 3.9E3
504.3165 1.5E3
514.3017 3.0E4
515.3052 4.8E3
516.2800 3.2E3
520.2755 9.0E3
526.3016 1.7E3
530.2603 1.2E3
532.3114 1.1E4
533.3161 1.2E3
534.2913 1.6E4
534.3279 2.5E3
535.2941 1.9E3
544.3119 1.9E3
548.2703 1.4E4
549.2740 1.3E3
562.3211 3.1E3
570.3261 1.9E3
587.3533 3.6E3
588.3366 3.4E3
597.3389 6.7E3
605.3646 2.6E4
606.3677 3.8E3
615.3486 3.4E4
616.3523 6.6E3
633.3594 1.4E5
634.3627 2.6E4
END IONS
BEGIN IONS
FEATURE_ID=34
PEPMASS=633.3605
SCANS=34
RTINSECONDS=938.704
CHARGE=1+
MSLEVEL=2
72.0813 1.2E3
86.0969 2.8E3
120.0808 1.7E3
171.1129 2.7E3
173.0918 2.0E3
183.1124 2.2E3
191.1026 1.3E3
231.1124 2.2E3
233.1646 7.7E3
246.1449 1.1E3
254.1493 2.6E3
261.1592 9.4E3
272.1600 3.4E3
290.1704 4.3E3
309.1918 1.5E3
328.1861 1.4E3
330.1807 3.0E3
337.1862 1.9E3
344.1962 4.0E4
345.1999 2.6E3
345.2127 2.3E3
355.1970 5.1E3
358.1753 3.3E3
362.2069 1.5E3
367.2334 3.4E3
373.2074 1.1E4
401.2183 1.3E3
415.2327 2.7E3
415.2693 9.8E3
419.2286 1.1E3
429.2128 1.1E3
443.2646 3.0E4
444.2679 3.7E3
450.2707 2.1E3
461.2748 1.4E3
463.2546 1.8E3
468.2809 2.7E3
469.2812 1.3E3
486.3068 5.7E3
487.2911 1.0E3
502.2659 1.3E3
504.3174 1.5E3
514.3015 2.5E4
515.3044 3.1E3
520.2758 5.1E3
532.3120 6.2E3
533.3145 1.1E3
534.2911 6.7E3
535.2957 1.0E3
544.3118 1.3E3
548.2701 5.8E3
549.2740 1.6E3
562.3218 1.5E3
570.3289 1.1E3
587.3542 1.9E3
588.3379 1.3E3
597.3376 4.4E3
605.3647 1.4E4
606.3684 2.3E3
615.3491 1.8E4
616.3513 3.3E3
633.3595 1.1E5
634.3626 1.8E4
END IONS
BEGIN IONS
FEATURE_ID=35
PEPMASS=633.3598
SCANS=35
RTINSECONDS=989.441
CHARGE=1+
MSLEVEL=2
86.0968 6.7E3
120.0806 4.3E3
171.1120 5.2E3
173.0914 5.0E3
173.1281 4.5E3
183.1125 1.6E3
185.1282 2.3E3
201.1234 1.3E4
227.1386 1.3E3
231.1127 3.1E3
233.1646 7.6E3
239.1753 1.3E3
249.1225 2.5E3
254.1491 3.4E3
261.1589 2.2E4
262.1622 1.5E3
272.1597 2.7E4
273.1632 1.3E3
284.1963 2.4E3
287.1750 1.4E3
296.1967 1.1E3
303.1699 1.2E3
314.2066 2.3E3
317.1861 1.4E3
318.1811 2.0E3
330.1804 9.7E3
332.1959 4.5E3
340.2230 1.2E3
344.1960 4.0E4
345.1996 2.2E3
348.1906 4.0E3
355.1964 1.7E3
357.2500 1.5E3
358.1751 2.7E3
362.2063 2.3E4
363.2103 2.1E3
367.2333 1.6E4
373.2072 7.0E3
374.2078 2.1E3
376.1850 1.7E3
385.2437 1.2E4
386.2442 2.8E3
389.2535 3.9E3
398.2431 1.2E3
401.2172 3.5E3
403.2689 1.1E3
405.2483 1.4E3
415.2330 1.4E4
415.2692 1.8E4
416.2372 1.5E3
416.2533 2.9E3
416.2721 1.3E3
417.2476 6.7E3
419.2279 1.1E4
427.2322 1.3E3
431.2645 2.1E3
433.2441 8.7E3
433.2798 2.1E4
434.2833 2.6E3
443.2642 7.2E4
444.2675 9.7E3
445.2436 2.2E3
460.2902 1.6E3
461.2747 3.0E4
462.2787 3.5E3
469.2797 5.8E3
486.3059 7.0E3
487.2906 9.0E3
488.2858 3.6E3
504.3171 2.0E4
505.3202 2.1E3
514.3011 3.8E4
515.3038 4.7E3
520.2752 2.7E3
526.3024 2.1E3
532.3117 3.2E4
533.3161 3.0E3
544.3135 1.1E3
597.3373 2.4E3
615.3488 7.4E3
633.3590 1.1E5
634.3623 1.7E4
END IONS
BEGIN IONS
FEATURE_ID=36
PEPMASS=633.3601
SCANS=36
RTINSECONDS=1148.834
CHARGE=1+
MSLEVEL=2
52.6892 6.6E3
57.2926 5.5E3
57.8514 5.7E3
59.1694 6.1E3
59.1991 5.6E3
60.3426 5.4E3
61.2158 5.5E3
61.4360 5.4E3
63.5541 5.7E3
66.1763 5.7E3
69.8859 6.1E3
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72.0813 1.5E4
76.3485 7.4E3
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86.0951 1.2E4
86.0968 1.2E5
86.5891 6.5E3
87.2622 6.4E3
92.7824 6.0E3
95.8436 6.8E3
96.1275 5.7E3
98.4317 5.4E3
102.8877 6.1E3
120.0811 3.1E4
124.8127 5.6E3
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127.0344 5.8E3
127.4046 5.6E3
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130.5518 6.1E3
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137.8251 6.7E3
149.9851 6.2E3
155.1174 1.0E4
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183.1127 3.0E4
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246.1449 9.2E3
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398.2421 1.0E4
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401.2173 2.5E4
403.2988 6.4E3
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415.2326 2.9E4
415.2698 1.3E5
416.2734 1.9E4
419.2278 1.2E4
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429.2131 1.2E4
433.2792 8.3E3
443.2644 2.8E5
444.2682 3.4E4
447.2224 1.1E4
450.2698 2.4E4
461.2750 1.8E4
463.2547 2.0E4
468.2815 3.4E4
469.2805 1.1E4
486.3065 6.7E4
487.2914 1.6E4
487.3099 9.6E3
488.2860 1.4E4
502.2653 2.1E4
504.3177 1.3E4
514.3013 2.8E5
515.3054 4.6E4
516.2805 1.3E4
520.2760 4.7E4
532.3124 6.0E4
533.2754 5.1E4
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544.3115 1.3E4
548.2700 9.6E4
549.2719 9.5E3
562.3232 1.9E4
570.3284 1.1E4
571.3215 1.1E4
587.3547 2.2E4
588.3389 1.0E4
588.3606 7.9E3
589.3409 7.7E3
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597.3381 4.7E4
598.3429 1.1E4
605.3645 1.3E5
606.3679 2.1E4
615.3484 2.1E5
616.3518 3.6E4
632.4985 8.1E3
633.3593 1.2E6
634.3625 1.7E5
END IONS
BEGIN IONS
FEATURE_ID=37
PEPMASS=633.3609
SCANS=37
RTINSECONDS=1199.137
CHARGE=1+
MSLEVEL=2
72.0813 3.0E3
86.0951 1.2E3
86.0968 1.2E4
91.5060 1.3E3
120.0808 3.7E3
155.1176 1.6E3
171.1122 3.8E3
173.0916 2.7E3
183.1124 3.1E3
191.1023 2.0E3
231.1126 3.3E3
233.1647 8.1E3
254.1488 3.0E3
261.1590 1.2E4
268.1647 1.1E3
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284.1964 1.1E3
290.1705 5.7E3
300.2060 1.0E3
302.1862 1.6E3
303.1698 8.8E3
304.1732 1.9E3
309.1912 1.0E3
330.1803 5.0E3
337.1856 2.9E3
344.1960 6.2E4
345.1995 6.2E3
345.2125 3.5E3
355.1968 7.1E3
358.1748 3.4E3
362.2068 2.4E3
367.2335 4.3E3
373.2073 1.0E4
385.2437 1.0E3
398.2434 1.2E3
401.2176 2.7E3
415.2332 3.3E3
415.2693 1.6E4
419.2284 1.2E3
433.2430 1.3E3
443.2642 3.6E4
444.2672 3.7E3
450.2701 3.4E3
461.2754 1.7E3
463.2542 2.4E3
468.2806 2.9E3
486.3063 8.5E3
487.2909 1.1E3
502.2647 2.2E3
504.3165 1.7E3
514.3013 3.4E4
515.3052 3.2E3
516.2804 1.3E3
520.2750 5.4E3
532.3112 8.7E3
533.2751 2.8E3
534.2926 8.2E3
544.3115 1.3E3
548.2700 8.4E3
562.3231 2.5E3
587.3537 3.2E3
588.3387 1.7E3
597.3390 6.6E3
605.3641 1.8E4
606.3677 3.0E3
615.3485 2.3E4
616.3522 3.9E3
632.4713 1.9E3
633.3592 1.4E5
633.4750 1.5E3
634.3622 2.1E4
END IONS
BEGIN IONS
FEATURE_ID=38
PEPMASS=633.4537
SCANS=38
RTINSECONDS=1461.491
CHARGE=1+
MSLEVEL=2
86.0969 7.3E3
120.0808 1.8E3
184.0730 5.1E3
302.1857 1.4E3
303.1697 8.5E3
304.1732 2.1E3
308.1383 2.7E3
344.1961 8.5E3
345.2000 3.5E3
491.3731 2.5E3
492.3757 1.9E3
533.2744 3.0E3
534.2775 2.7E3
632.4336 1.3E3
632.4709 5.0E3
633.3389 6.4E3
633.4537 2.4E5
634.3422 1.2E3
634.4570 3.1E4
END IONS
BEGIN IONS
FEATURE_ID=39
PEPMASS=634.3929
SCANS=39
RTINSECONDS=716.165
CHARGE=1+
MSLEVEL=2
70.0656 2.8E3
169.1335 9.6E3
185.1649 1.3E3
197.1283 2.1E4
213.1597 6.0E3
226.1183 5.2E4
227.1219 1.5E3
296.1969 1.5E3
310.2120 1.9E4
311.2156 1.1E3
381.2855 9.0E3
409.2801 2.4E4
410.2835 2.1E3
422.2390 2.6E4
423.2422 2.2E3
535.3234 1.0E3
634.3902 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=40
PEPMASS=634.3931
SCANS=40
RTINSECONDS=737.665
CHARGE=1+
MSLEVEL=2
70.0657 2.5E3
169.1333 8.7E3
185.1646 1.4E3
197.1284 2.0E4
213.1597 4.7E3
226.1184 4.1E4
227.1216 1.1E3
296.1964 1.5E3
310.2119 1.8E4
311.2158 1.2E3
381.2852 9.7E3
409.2801 2.0E4
410.2837 1.7E3
422.2390 2.5E4
423.2421 1.8E3
535.3228 1.2E3
634.3903 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=41
PEPMASS=634.4522
SCANS=41
RTINSECONDS=1787.119
CHARGE=1+
MSLEVEL=2
57.0704 1.6E3
71.0860 5.9E3
85.1017 5.0E3
87.0445 5.8E3
89.0601 4.0E4
91.5079 1.4E3
121.0648 1.2E3
131.0702 5.3E3
133.0858 5.8E4
134.0891 1.1E3
147.0808 1.7E3
165.0908 5.2E3
167.1069 1.4E3
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177.1119 2.7E4
184.0732 1.0E4
191.1057 2.3E3
209.1172 4.8E3
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235.1326 2.2E3
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255.1585 2.0E3
265.1635 2.3E3
273.2208 3.4E3
279.1583 1.6E3
283.1743 2.9E3
289.2520 1.1E3
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299.1852 1.5E3
309.1907 1.3E3
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335.2572 1.1E4
403.2319 1.3E3
447.2588 1.3E3
491.2841 9.1E3
492.2882 1.2E3
492.3752 6.9E3
493.3898 6.0E3
493.4237 4.8E3
494.3919 1.3E3
494.4272 1.0E3
529.3724 1.3E3
573.3983 1.7E3
617.4247 3.0E4
618.4284 5.1E3
633.4750 4.6E3
634.4509 2.3E4
634.5027 3.1E3
635.4529 2.9E3
END IONS
BEGIN IONS
FEATURE_ID=42
PEPMASS=636.3389
SCANS=42
RTINSECONDS=894.561
CHARGE=1+
MSLEVEL=2
70.0656 2.9E3
116.0707 2.6E3
233.1281 9.7E3
233.1644 1.8E3
234.1316 1.1E3
261.1229 3.6E4
261.1589 3.9E3
262.1253 1.6E3
279.1335 1.6E3
358.2118 4.5E3
376.1860 3.6E4
377.1888 1.9E3
379.2015 1.4E3
493.2805 2.8E3
521.2755 3.1E3
636.3381 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=43
PEPMASS=636.3391
SCANS=43
RTINSECONDS=897.424
CHARGE=1+
MSLEVEL=2
70.0656 2.9E3
116.0707 2.6E3
233.1281 9.7E3
233.1644 1.8E3
234.1316 1.1E3
261.1229 3.6E4
261.1589 3.9E3
262.1253 1.6E3
279.1335 1.6E3
358.2118 4.5E3
376.1860 3.6E4
377.1888 1.9E3
379.2015 1.4E3
493.2805 2.8E3
521.2755 3.1E3
636.3381 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=44
PEPMASS=636.3392
SCANS=44
RTINSECONDS=898.494
CHARGE=1+
MSLEVEL=2
70.0656 2.9E3
116.0707 2.6E3
233.1281 9.7E3
233.1644 1.8E3
234.1316 1.1E3
261.1229 3.6E4
261.1589 3.9E3
262.1253 1.6E3
279.1335 1.6E3
358.2118 4.5E3
376.1860 3.6E4
377.1888 1.9E3
379.2015 1.4E3
493.2805 2.8E3
521.2755 3.1E3
636.3381 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=45
PEPMASS=636.3393
SCANS=45
RTINSECONDS=900.366
CHARGE=1+
MSLEVEL=2
70.0656 2.9E3
116.0707 2.6E3
233.1281 9.7E3
233.1644 1.8E3
234.1316 1.1E3
261.1229 3.6E4
261.1589 3.9E3
262.1253 1.6E3
279.1335 1.6E3
358.2118 4.5E3
376.1860 3.6E4
377.1888 1.9E3
379.2015 1.4E3
493.2805 2.8E3
521.2755 3.1E3
636.3381 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=46
PEPMASS=636.4234
SCANS=46
RTINSECONDS=1935.039
CHARGE=1+
MSLEVEL=2
81.0702 1.1E3
95.0857 1.5E3
133.0860 1.1E3
147.1166 1.3E3
165.1270 1.4E3
183.1377 1.9E3
184.0731 7.9E3
201.1488 1.4E3
208.1701 1.8E3
226.1804 3.3E3
239.2367 2.5E3
257.1740 3.0E3
306.1456 3.2E3
313.2731 3.0E3
324.1568 1.2E3
337.1407 1.0E3
362.1715 2.6E3
380.1824 7.4E3
495.4034 2.7E5
495.4400 1.3E4
496.4066 3.2E4
496.4426 1.5E3
549.3742 1.6E3
618.4112 3.5E4
619.4145 4.5E3
636.4189 2.3E3
636.4456 5.4E3
636.5182 2.1E4
637.5222 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=47
PEPMASS=637.3300
SCANS=47
RTINSECONDS=1024.833
CHARGE=1+
MSLEVEL=2
508.2882 1.4E3
637.3309 1.8E5
638.3337 2.2E4
END IONS
BEGIN IONS
FEATURE_ID=48
PEPMASS=637.3298
SCANS=48
RTINSECONDS=1127.406
CHARGE=1+
MSLEVEL=2
508.2883 1.7E3
536.2831 1.5E3
545.2819 1.3E3
619.3323 1.2E3
637.3304 2.9E5
638.3329 3.8E4
END IONS
BEGIN IONS
FEATURE_ID=49
PEPMASS=640.4775
SCANS=49
RTINSECONDS=1302.666
CHARGE=1+
MSLEVEL=2
91.5063 1.2E3
337.2727 3.6E3
368.1598 2.4E3
369.1635 1.4E3
384.2368 1.7E3
402.2476 4.6E3
456.3665 1.2E3
474.3779 7.2E3
538.2925 1.1E3
556.3026 2.7E3
640.4770 3.6E5
641.4802 5.1E4
END IONS
BEGIN IONS
FEATURE_ID=50
PEPMASS=640.4780
SCANS=50
RTINSECONDS=1699.221
CHARGE=1+
MSLEVEL=2
50.2904 1.4E3
52.4533 1.3E3
52.4873 1.2E3
56.8875 1.3E3
57.0683 1.3E3
62.3395 1.3E3
62.6255 1.3E3
68.2397 1.5E3
71.2004 2.4E3
72.1911 1.7E3
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75.2505 1.6E3
77.1714 1.5E3
82.4598 1.5E3
91.5062 4.0E3
94.2694 1.4E3
94.7267 1.6E3
99.1587 1.8E3
113.3143 1.5E3
114.5453 1.5E3
114.7214 1.7E3
118.2187 1.6E3
143.7209 1.8E3
146.4247 1.6E3
160.2435 2.7E3
171.2816 1.6E3
176.8745 1.6E3
183.7225 1.7E3
188.4738 1.9E3
188.8591 1.6E3
190.2191 1.4E3
202.7160 1.5E3
203.0769 1.5E3
213.5742 1.7E3
215.6905 1.4E3
216.8376 1.9E3
236.1493 5.5E3
239.4768 1.6E3
330.8554 1.9E3
348.9150 1.7E3
363.5516 1.9E3
384.2360 8.4E3
402.2480 2.6E4
403.2522 2.4E3
408.4736 1.8E3
456.3688 4.2E3
458.7256 1.6E3
469.7555 1.9E3
474.3782 3.4E4
475.3814 3.0E3
569.1860 2.1E3
587.3431 2.2E3
588.2084 1.8E3
593.3725 2.2E3
639.4748 2.4E3
639.5381 3.7E3
640.4773 1.6E6
641.4806 2.5E5
661.5648 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=51
PEPMASS=646.3600
SCANS=51
RTINSECONDS=1395.192
CHARGE=1+
MSLEVEL=2
72.0815 2.5E3
86.0968 2.3E5
87.1002 2.2E3
120.0775 1.1E3
120.0809 1.6E4
162.0909 1.3E3
169.1326 1.0E3
176.1071 2.4E3
184.0731 2.6E3
204.1016 1.1E4
231.1124 2.5E4
232.1163 1.4E3
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261.1589 3.0E3
275.1744 3.6E3
289.1902 4.7E3
302.1854 4.2E3
303.1698 9.4E4
304.1729 4.6E3
316.2018 2.3E3
317.1855 1.4E5
318.1892 5.7E3
330.1807 2.6E3
344.1964 3.6E5
345.1994 2.2E4
415.2690 5.5E3
429.2852 2.1E3
436.2575 2.5E3
443.2657 1.8E3
450.2377 4.7E3
464.2532 7.5E3
515.2638 2.1E3
520.5071 2.0E3
529.2800 2.3E3
533.2747 4.5E4
534.2776 5.6E3
547.2903 5.2E4
548.2940 6.2E3
572.4135 1.2E3
618.3641 1.2E4
619.3667 2.5E3
645.4749 7.6E3
646.3583 4.5E3
646.4514 1.7E4
646.4791 2.6E3
647.4527 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=52
PEPMASS=647.3408
SCANS=52
RTINSECONDS=1455.743
CHARGE=1+
MSLEVEL=2
88.0761 2.1E3
89.0601 1.7E3
91.5080 1.5E3
133.0857 2.2E3
177.1120 1.1E3
184.0734 3.1E3
344.1955 1.1E3
521.5113 1.1E3
523.4194 4.1E3
568.4772 1.3E4
628.4407 1.1E3
646.4509 1.3E4
646.4788 3.2E3
647.3400 5.5E5
647.4536 9.2E3
648.3431 6.3E4
END IONS
BEGIN IONS
FEATURE_ID=53
PEPMASS=647.3753
SCANS=53
RTINSECONDS=957.658
CHARGE=1+
MSLEVEL=2
86.0967 1.4E3
120.0810 1.1E3
171.1125 1.2E3
261.1593 2.7E3
272.1595 2.6E3
330.1807 1.5E3
344.1957 8.0E3
348.1910 1.0E3
362.2062 3.9E3
367.2325 1.6E3
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389.2541 1.1E3
415.2331 2.8E3
415.2693 2.4E3
419.2282 1.4E3
433.2441 1.7E3
433.2800 2.0E3
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444.2680 1.2E3
461.2753 3.6E3
487.2904 1.1E3
504.3174 2.9E3
514.3015 4.6E3
532.3115 3.8E3
647.3145 1.4E4
647.3731 2.6E3
648.3189 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=54
PEPMASS=650.3539
SCANS=54
RTINSECONDS=1063.296
CHARGE=1+
MSLEVEL=2
51.3027 3.2E3
52.1579 3.3E3
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632.3434 8.1E4
633.3450 9.8E3
650.3524 7.3E3
END IONS
BEGIN IONS
FEATURE_ID=55
PEPMASS=650.3543
SCANS=55
RTINSECONDS=1319.973
CHARGE=1+
MSLEVEL=2
72.0812 1.1E3
86.0968 4.4E4
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450.2377 3.2E4
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505.2800 1.1E3
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533.2748 6.5E4
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650.3530 1.8E3
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650.4965 1.6E3
650.5340 1.9E3
651.4631 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=56
PEPMASS=651.3719
SCANS=56
RTINSECONDS=780.515
CHARGE=1+
MSLEVEL=2
86.0969 1.4E3
191.1026 1.2E3
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355.0695 2.5E3
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415.2333 1.5E3
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429.0878 4.6E3
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443.2646 2.6E4
444.2679 3.0E3
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462.2779 1.1E3
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514.3008 4.2E3
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538.2852 1.1E3
633.3592 4.0E3
634.3617 1.0E3
651.3704 1.1E4
652.3735 1.9E3
END IONS
BEGIN IONS
FEATURE_ID=57
PEPMASS=651.3712
SCANS=57
RTINSECONDS=916.473
CHARGE=1+
MSLEVEL=2
86.0968 1.3E3
191.1026 1.2E3
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415.2333 1.9E3
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487.2903 1.3E3
504.3170 1.9E3
514.3008 3.7E3
532.3115 3.4E3
633.3599 2.7E3
651.3699 2.2E4
652.3726 4.3E3
END IONS
BEGIN IONS
FEATURE_ID=58
PEPMASS=652.4122
SCANS=58
RTINSECONDS=654.942
CHARGE=1+
MSLEVEL=2
70.0656 1.6E3
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133.0858 4.6E3
169.1336 3.3E3
177.1123 3.0E3
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213.1592 2.0E3
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429.0885 1.2E3
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440.2498 2.5E4
441.2533 1.8E3
635.3842 1.6E3
652.4012 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=59
PEPMASS=652.4041
SCANS=59
RTINSECONDS=662.486
CHARGE=1+
MSLEVEL=2
70.0656 1.6E3
89.0602 4.0E3
133.0858 4.6E3
169.1336 3.3E3
177.1123 3.0E3
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213.1592 2.0E3
244.1289 7.0E4
245.1319 1.9E3
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359.0280 1.7E3
360.0279 1.2E3
381.2852 3.3E3
409.2802 8.8E3
429.0885 1.2E3
430.0884 1.2E3
440.2498 2.5E4
441.2533 1.8E3
635.3842 1.6E3
652.4012 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=60
PEPMASS=654.4937
SCANS=60
RTINSECONDS=1699.221
CHARGE=1+
MSLEVEL=2
184.0735 1.3E3
338.2658 8.6E3
339.2699 2.2E3
390.2480 4.2E3
416.2636 3.5E3
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500.3930 4.0E3
512.4020 2.3E3
513.4047 1.5E3
653.4798 2.0E4
654.4924 4.2E5
655.4958 5.8E4
END IONS
BEGIN IONS
FEATURE_ID=61
PEPMASS=655.3815
SCANS=61
RTINSECONDS=1504.504
CHARGE=1
MSLEVEL=2
126.1276 3.0E3
184.0732 1.1E3
236.1491 1.0E3
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415.2701 1.1E3
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443.2643 4.2E3
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473.3113 1.6E3
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483.2956 2.3E4
484.2986 3.3E3
485.2746 4.0E3
500.3937 2.2E3
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542.2960 2.1E3
554.3326 3.5E3
556.3122 3.8E3
556.3466 2.0E3
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627.3853 3.1E3
638.4984 3.1E3
654.4926 1.3E5
655.3804 3.3E4
655.4621 3.2E3
655.4959 1.1E5
656.3842 5.0E3
656.4357 1.5E3
656.4716 8.9E3
656.5073 4.4E4
END IONS
BEGIN IONS
FEATURE_ID=62
PEPMASS=657.3598
SCANS=62
RTINSECONDS=1071.111
CHARGE=1+
MSLEVEL=2
72.0811 2.3E3
120.0809 1.7E4
128.1066 1.0E3
156.1016 1.7E3
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232.1159 1.2E3
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330.1804 1.1E4
331.1836 1.2E3
332.1599 2.5E3
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355.1970 1.1E4
358.2119 1.7E3
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383.1919 1.8E3
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386.2067 1.5E5
387.2103 1.3E4
401.2178 6.2E3
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403.2332 1.3E3
404.2171 1.7E4
405.2202 1.8E3
413.2177 2.3E3
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457.2439 1.4E3
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459.2587 2.0E3
474.2705 2.4E3
484.2545 4.0E3
485.2751 6.2E4
486.2783 7.4E3
487.2540 4.8E3
502.2649 1.5E4
503.2680 1.2E3
503.2862 2.0E3
556.3116 6.4E3
557.3156 1.1E3
558.2910 1.1E3
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639.2313 1.5E3
639.3499 2.4E3
648.2374 2.1E3
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656.4711 1.2E3
656.5076 6.3E3
657.2417 5.7E3
657.5114 4.7E3
657.7431 6.0E3
658.2407 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=63
PEPMASS=657.3593
SCANS=63
RTINSECONDS=1103.32
CHARGE=1+
MSLEVEL=2
72.0812 1.8E3
86.0968 1.6E4
171.1126 1.5E3
173.1279 1.2E3
190.0857 1.5E3
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215.1394 1.1E3
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267.1335 1.2E3
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386.2068 1.0E5
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404.2170 1.5E4
405.2200 1.1E3
431.2647 1.1E3
440.2870 1.0E3
450.2704 2.2E3
457.2804 6.1E3
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485.2750 5.0E4
486.2787 4.9E3
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503.2859 2.3E3
556.3118 7.2E3
639.2320 1.1E3
639.3498 3.1E3
648.2375 2.3E3
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656.4710 2.0E3
656.5076 1.0E4
657.2419 5.9E3
657.3613 1.5E3
657.4755 1.3E3
657.5118 9.9E3
657.7423 5.4E3
658.2398 1.2E3
658.4854 1.3E3
END IONS
BEGIN IONS
FEATURE_ID=64
PEPMASS=657.3589
SCANS=64
RTINSECONDS=1141.182
CHARGE=1+
MSLEVEL=2
50.4842 1.6E3
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79.9595 1.7E3
86.0966 6.1E3
91.5082 5.9E3
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104.4872 2.3E3
105.2542 2.0E3
107.8763 2.3E3
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136.1892 2.1E3
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656.5081 1.2E4
657.2388 2.4E3
657.3598 6.3E3
657.5098 8.0E3
663.3740 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=65
PEPMASS=657.3599
SCANS=65
RTINSECONDS=1156.466
CHARGE=1+
MSLEVEL=2
56.0227 1.0E3
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657.4803 1.5E3
657.5104 1.6E4
657.7406 3.5E3
658.3634 2.3E3
658.4490 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=66
PEPMASS=657.3603
SCANS=66
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CHARGE=1+
MSLEVEL=2
72.0809 1.1E3
86.0965 4.2E3
120.0803 1.5E3
197.1281 2.2E3
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658.4875 1.7E3
658.5148 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=67
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SCANS=67
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CHARGE=1+
MSLEVEL=2
72.0809 1.1E3
86.0965 4.2E3
120.0803 1.5E3
197.1281 2.2E3
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END IONS
BEGIN IONS
FEATURE_ID=68
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MSLEVEL=2
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87.0445 3.6E3
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END IONS
BEGIN IONS
FEATURE_ID=69
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MSLEVEL=2
75.0445 1.2E3
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END IONS
BEGIN IONS
FEATURE_ID=70
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MSLEVEL=2
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93.0550 5.6E3
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567.2223 1.5E4
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659.2697 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=71
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MSLEVEL=2
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662.3342 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=72
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=73
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END IONS
BEGIN IONS
FEATURE_ID=74
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=75
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MSLEVEL=2
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670.4865 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=76
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END IONS
BEGIN IONS
FEATURE_ID=77
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END IONS
BEGIN IONS
FEATURE_ID=78
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END IONS
BEGIN IONS
FEATURE_ID=79
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END IONS
BEGIN IONS
FEATURE_ID=80
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184.0730 1.3E3
236.1490 1.3E3
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682.4875 3.6E5
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683.5248 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=81
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MSLEVEL=2
51.8582 5.7E3
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61.4451 5.7E3
61.6374 6.5E3
63.4213 6.5E3
64.5033 5.7E3
65.4716 5.8E3
65.7004 7.5E3
72.0811 1.5E4
72.0816 1.4E4
80.6258 1.0E4
87.1856 6.9E3
88.4476 6.3E3
90.7667 7.0E3
91.8264 6.2E3
93.3180 6.9E3
93.8091 8.4E3
102.9529 7.4E3
105.9845 8.1E3
110.5476 7.0E3
111.0021 7.9E3
112.4252 7.0E3
120.0808 2.8E5
121.3867 7.2E3
124.6584 6.7E3
132.1714 6.9E3
148.5950 6.8E3
152.4139 7.4E3
153.8867 6.6E3
155.1180 7.8E3
159.0269 7.5E3
162.0910 1.2E4
168.5145 7.3E3
171.1126 2.4E4
173.1282 1.4E4
179.2382 7.5E3
183.1123 8.0E3
190.0859 3.2E4
201.1235 4.1E4
206.2714 6.9E3
219.5526 7.2E3
221.1286 5.0E4
229.2143 7.9E3
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232.1157 1.8E4
239.2703 7.5E3
245.7665 7.8E3
249.1233 2.2E4
254.1498 2.8E4
266.1494 1.2E4
267.1334 7.9E3
272.1609 1.1E4
276.1697 8.4E3
278.8682 7.1E3
302.1859 2.8E4
303.9068 6.9E3
309.1910 1.1E4
310.1762 1.2E4
330.1803 1.4E5
332.1600 2.4E4
337.1538 3.2E5
337.1861 4.3E4
338.1575 1.6E4
338.1705 3.2E4
355.1968 1.1E5
373.2242 1.2E4
378.1766 7.9E3
383.1924 2.7E4
385.1864 1.0E4
392.1960 4.1E4
394.1754 1.2E5
395.1773 9.6E3
401.2177 8.7E4
402.1791 6.8E3
405.7363 8.6E3
410.2067 5.0E4
413.2173 2.7E4
414.7819 7.4E3
420.1909 1.9E6
421.1943 1.8E5
431.2285 3.7E4
438.2015 2.5E5
439.2050 2.8E4
460.0721 7.5E3
465.2505 1.2E4
474.2695 1.8E4
484.2544 4.3E4
491.2644 1.3E5
492.2676 2.3E4
493.2436 2.5E4
497.1008 7.7E3
501.2462 1.3E4
502.2651 1.4E5
503.2689 1.9E4
509.2742 8.1E3
519.2591 7.5E5
520.2620 9.9E4
521.2391 5.6E4
537.2698 2.7E4
590.2968 9.7E4
591.3007 1.5E4
592.2771 1.1E4
598.9528 9.4E3
609.2343 7.8E3
654.9482 8.3E3
662.6367 7.8E3
663.3503 1.5E4
664.8142 9.0E3
673.3336 4.4E4
691.3456 1.2E4
END IONS
BEGIN IONS
FEATURE_ID=82
PEPMASS=696.4067
SCANS=82
RTINSECONDS=1137.287
CHARGE=1+
MSLEVEL=2
72.0813 1.2E3
86.0970 1.4E3
120.0810 4.7E3
201.1233 3.8E3
221.1282 1.6E3
231.1128 1.6E3
233.1641 4.3E3
247.1438 1.9E3
249.1228 3.2E3
261.1591 1.6E4
262.1627 1.1E3
272.1598 3.5E3
289.1860 3.6E3
303.1695 1.1E3
315.2068 1.1E3
318.1808 1.4E3
330.1804 1.1E4
332.1960 2.0E3
344.1957 5.3E3
348.1911 6.8E3
360.2273 2.6E3
362.2056 1.7E3
363.2050 2.0E3
401.2181 3.3E3
408.2274 1.2E4
415.2334 1.1E3
415.2697 1.3E3
416.2527 1.6E3
419.2274 4.5E3
432.2275 1.4E3
433.2806 1.2E3
436.2544 7.7E3
443.2643 1.7E4
444.2681 1.3E3
450.2386 1.8E3
451.2338 1.4E3
461.2749 4.1E3
462.2760 1.4E3
464.2530 1.6E3
477.2496 2.1E3
479.2638 1.1E3
481.2798 2.6E3
491.2643 1.8E4
492.2671 2.4E3
495.2597 3.7E3
507.2963 1.3E3
509.2750 1.4E4
510.2781 1.4E3
514.3011 6.2E3
532.3110 1.8E3
533.3118 1.1E3
536.3213 2.0E3
545.3101 3.6E3
548.2853 1.9E3
562.3015 2.3E3
562.3373 5.9E3
563.3212 3.6E3
564.3161 2.9E3
566.2964 1.5E3
580.3113 1.3E3
580.3478 1.2E4
581.3502 1.0E3
590.3325 3.2E4
591.3356 4.1E3
608.3427 2.4E4
609.3454 2.6E3
616.3483 2.1E3
633.3749 1.4E3
634.3572 2.2E3
651.3850 3.8E3
661.3691 1.3E4
662.3722 1.8E3
678.3951 1.6E3
679.3801 6.6E3
680.3841 1.3E3
696.4064 1.6E4
696.4673 1.6E3
696.5028 2.3E3
697.4101 2.4E3
END IONS
BEGIN IONS
FEATURE_ID=83
PEPMASS=697.3911
SCANS=83
RTINSECONDS=1173.725
CHARGE=1+
MSLEVEL=2
72.0813 2.3E3
86.0967 1.6E3
120.0808 1.3E4
173.1283 1.6E3
189.1232 4.0E3
201.1233 8.3E3
221.1283 3.1E3
231.1125 4.0E3
233.1645 9.2E3
247.1436 3.1E3
249.1228 7.9E3
261.1592 4.5E4
262.1628 2.1E3
285.1590 1.2E3
290.1701 6.6E3
303.1699 1.1E3
315.2067 1.9E3
330.1805 3.0E4
331.1839 1.4E3
344.1959 6.9E3
348.1908 1.2E4
360.2271 4.7E3
362.2069 2.4E3
363.2059 5.3E3
398.2426 1.0E3
408.2273 2.7E4
409.2311 1.9E3
415.2698 2.7E3
416.2541 2.5E3
417.2485 1.1E3
419.2277 4.9E3
432.2281 1.6E3
433.2795 2.2E3
437.2385 1.8E4
438.2420 1.8E3
443.2644 2.9E4
444.2690 2.3E3
450.2378 2.7E3
461.2744 7.6E3
462.2744 2.9E3
463.2705 2.0E3
464.2535 3.8E3
465.2498 1.6E3
467.2643 1.4E3
477.2482 4.2E3
481.2797 5.8E3
489.2693 1.1E3
491.2642 3.4E4
492.2684 3.8E3
495.2592 5.5E3
507.2957 1.5E3
509.2747 2.3E4
510.2779 2.6E3
536.3209 3.2E3
545.3113 4.8E3
550.3223 2.9E3
562.3372 8.7E3
563.3214 5.2E3
563.3412 1.0E3
564.3148 3.8E3
580.3480 1.9E4
581.3519 2.2E3
590.3322 4.9E4
591.3354 7.0E3
599.5007 2.1E3
608.3428 3.1E4
609.3455 4.2E3
661.3685 1.7E3
679.3801 5.4E3
696.3178 2.1E3
696.5014 1.5E3
697.3166 1.7E3
697.3903 2.5E4
697.4726 1.3E3
697.5059 1.0E3
697.5349 3.1E3
698.3943 2.7E3
698.4832 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=84
PEPMASS=702.4178
SCANS=84
RTINSECONDS=1179.477
CHARGE=1+
MSLEVEL=2
72.0810 1.4E3
86.0966 1.6E4
86.0983 1.4E3
120.0800 1.1E3
171.1121 2.3E3
183.1125 2.1E3
190.0852 2.4E3
197.1282 5.0E3
201.1227 1.7E3
254.1490 2.2E3
267.1327 2.2E3
272.1603 2.6E3
275.1745 1.1E3
296.1964 1.1E4
298.1760 1.1E3
303.1696 2.7E4
304.1722 1.4E3
310.1747 1.4E3
337.1866 5.6E3
338.1698 9.9E3
344.1962 1.4E3
355.1964 3.0E4
356.2003 1.3E3
360.1904 2.0E3
367.2332 6.4E3
376.2229 1.7E3
383.1911 2.3E3
386.2064 1.6E5
387.2102 1.1E4
397.2430 2.5E3
404.2172 1.9E4
430.1953 2.0E3
440.2858 1.7E3
450.2711 1.8E3
457.2797 6.3E3
459.2592 1.1E3
468.2809 5.2E4
469.2839 5.4E3
475.2911 1.0E3
485.2749 2.7E5
486.2780 2.9E4
487.2544 1.0E4
502.3022 1.3E3
503.2849 2.1E4
504.2881 1.5E3
533.2749 2.3E3
556.3114 2.6E4
557.3156 2.9E3
558.2898 3.5E3
558.3285 1.1E3
586.3226 1.3E4
587.3250 1.1E3
612.3390 1.2E3
629.3646 7.5E3
639.3480 4.8E3
657.3591 3.5E4
658.3616 6.7E3
701.5000 1.6E3
702.4777 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=85
PEPMASS=702.5366
SCANS=85
RTINSECONDS=1954.827
CHARGE=1+
MSLEVEL=2
59.0498 1.5E3
87.0445 5.9E3
89.0601 1.0E5
117.0912 3.1E3
130.0860 1.8E3
131.0703 4.5E3
133.0858 1.5E5
134.0894 2.3E3
175.0961 4.5E3
177.1120 6.5E4
178.1151 2.0E3
183.2105 1.3E3
184.0730 5.5E3
219.1225 1.9E3
221.1381 1.7E4
239.1485 3.5E3
265.1636 6.0E3
283.1743 6.7E3
309.1899 5.4E3
327.2002 3.6E3
353.2165 3.3E3
371.2263 3.3E3
397.2427 1.9E3
415.2526 6.1E3
416.2560 1.1E3
459.2788 1.7E4
460.2818 4.6E3
485.2943 1.1E3
503.3051 7.2E4
504.3082 5.1E3
561.4498 2.5E3
561.4871 1.4E3
685.5084 1.6E3
701.4991 4.0E3
702.4742 2.3E3
702.5041 2.2E3
702.5345 2.0E4
703.5387 3.1E3
END IONS
BEGIN IONS
FEATURE_ID=86
PEPMASS=705.3600
SCANS=86
RTINSECONDS=1183.401
CHARGE=1+
MSLEVEL=2
72.0813 1.4E3
120.0809 2.3E4
171.1126 1.5E3
176.1067 2.0E3
201.1235 3.2E3
204.1018 7.1E3
221.1283 3.8E3
231.1126 2.1E4
249.1231 2.3E3
254.1496 2.4E3
267.1338 1.0E3
302.1859 1.5E3
330.1804 1.0E4
332.1594 2.3E3
337.1866 1.5E3
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351.1697 1.9E4
352.1737 1.9E3
355.1967 8.0E3
373.2231 1.1E3
383.1923 2.6E3
387.2099 1.4E3
401.2174 7.2E3
406.2115 2.2E3
408.1909 6.3E3
413.2182 2.0E3
424.2225 4.0E3
431.2280 2.7E3
434.2068 1.2E5
435.2101 1.0E4
452.2171 1.4E4
453.2204 1.5E3
474.2710 1.6E3
484.2553 3.7E3
486.2782 1.9E3
487.2817 2.0E3
502.2651 1.2E4
503.2676 1.2E3
505.2797 6.0E3
507.2597 1.8E3
533.2748 4.1E4
534.2783 5.4E3
535.2542 3.4E3
551.2861 1.5E3
563.5021 2.5E3
564.5057 2.2E3
604.3118 5.5E3
687.3481 2.2E3
705.3594 1.4E3
706.4874 1.4E3
706.5206 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=87
PEPMASS=705.3596
SCANS=87
RTINSECONDS=1199.137
CHARGE=1+
MSLEVEL=2
86.0968 3.0E3
120.0808 1.3E4
185.1284 1.4E3
187.1437 1.3E3
190.0856 1.3E3
215.1387 2.5E3
221.1280 2.3E3
231.1126 1.4E4
249.1229 1.4E3
268.1653 1.8E3
316.2020 1.5E3
332.1596 1.8E3
337.1537 1.3E4
338.1573 1.0E3
344.1959 5.5E3
351.2019 1.2E3
352.1856 1.3E3
360.1909 3.1E3
369.2121 4.8E3
392.1959 2.1E3
394.1750 5.5E3
410.2068 2.7E3
415.2330 3.4E3
420.1908 9.7E4
421.1942 7.5E3
434.2062 1.4E3
438.2016 1.2E4
439.2054 1.1E3
445.2429 1.2E3
498.2701 2.0E3
505.2799 6.5E3
506.2830 1.0E3
516.2800 6.3E3
521.2377 3.3E3
533.2747 2.9E4
534.2775 3.5E3
563.5017 2.7E3
564.5053 2.7E3
604.3114 4.3E3
687.3493 1.6E3
706.5224 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=88
PEPMASS=709.3546
SCANS=88
RTINSECONDS=988.215
CHARGE=1+
MSLEVEL=2
91.5063 1.4E3
120.0808 5.9E3
201.1233 1.1E3
221.1282 2.3E3
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272.1596 3.0E3
330.1803 2.6E3
337.1539 9.6E3
392.1965 1.1E3
394.1753 5.5E3
410.2061 3.4E3
419.2276 3.4E3
420.1909 4.6E4
421.1941 3.4E3
438.2015 1.6E4
439.2049 1.3E3
491.2642 1.6E3
493.2431 2.4E3
509.2746 1.2E3
519.2592 3.4E4
520.2604 3.3E3
537.2697 9.1E3
590.2957 1.3E3
608.3059 2.7E3
END IONS
BEGIN IONS
FEATURE_ID=89
PEPMASS=709.3547
SCANS=89
RTINSECONDS=1002.825
CHARGE=1+
MSLEVEL=2
120.0809 1.5E4
162.0912 1.8E3
171.1126 4.7E3
173.0918 1.8E3
190.0861 2.1E3
191.1025 1.1E3
221.1287 1.5E3
231.1125 1.9E4
254.1497 1.2E3
272.1599 6.9E3
290.1704 3.9E3
302.1865 1.8E3
303.1699 1.3E3
330.1804 6.6E3
337.1537 9.8E3
355.1973 2.3E3
373.2078 4.5E3
373.2222 1.2E3
392.1961 1.1E3
394.1754 3.6E3
401.2029 1.4E3
401.2177 5.8E3
410.2065 1.9E3
419.2268 1.7E3
420.1910 1.0E5
421.1942 8.7E3
438.2016 1.2E4
439.2040 1.4E3
450.2379 1.0E3
491.2645 1.3E4
492.2827 1.9E3
493.2440 1.8E3
502.2649 5.3E3
519.2591 4.6E4
520.2601 2.3E3
520.2781 9.5E3
521.2791 1.2E3
533.2753 1.4E3
536.2857 1.3E3
537.2698 9.5E3
538.2721 1.1E3
539.2487 3.3E3
590.2959 1.3E4
591.2991 1.1E3
604.3120 1.6E3
608.3067 7.1E3
609.3098 1.0E3
610.2861 2.6E3
638.3177 2.0E3
663.3495 1.4E3
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681.3599 5.0E3
691.3433 1.1E4
692.3458 2.0E3
708.4102 1.5E3
709.3542 6.1E3
709.4124 1.0E3
710.3564 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=90
PEPMASS=709.3544
SCANS=90
RTINSECONDS=1016.508
CHARGE=1+
MSLEVEL=2
120.0809 1.5E4
162.0912 1.8E3
171.1126 4.7E3
173.0918 1.8E3
190.0861 2.1E3
191.1025 1.1E3
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231.1125 1.9E4
254.1497 1.2E3
272.1599 6.9E3
290.1704 3.9E3
302.1865 1.8E3
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330.1804 6.6E3
337.1537 9.8E3
355.1973 2.3E3
373.2078 4.5E3
373.2222 1.2E3
392.1961 1.1E3
394.1754 3.6E3
401.2029 1.4E3
401.2177 5.8E3
410.2065 1.9E3
419.2268 1.7E3
420.1910 1.0E5
421.1942 8.7E3
438.2016 1.2E4
439.2040 1.4E3
450.2379 1.0E3
491.2645 1.3E4
492.2827 1.9E3
493.2440 1.8E3
502.2649 5.3E3
519.2591 4.6E4
520.2601 2.3E3
520.2781 9.5E3
521.2791 1.2E3
533.2753 1.4E3
536.2857 1.3E3
537.2698 9.5E3
538.2721 1.1E3
539.2487 3.3E3
590.2959 1.3E4
591.2991 1.1E3
604.3120 1.6E3
608.3067 7.1E3
609.3098 1.0E3
610.2861 2.6E3
638.3177 2.0E3
663.3495 1.4E3
664.3312 1.0E3
681.3599 5.0E3
691.3433 1.1E4
692.3458 2.0E3
708.4102 1.5E3
709.3542 6.1E3
709.4124 1.0E3
710.3564 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=91
PEPMASS=713.3254
SCANS=91
RTINSECONDS=1110.97
CHARGE=1+
MSLEVEL=2
72.0813 1.2E3
481.2438 1.1E3
584.2831 1.2E3
612.2786 1.0E3
713.3257 2.3E5
714.3290 3.2E4
END IONS
BEGIN IONS
FEATURE_ID=92
PEPMASS=716.5519
SCANS=92
RTINSECONDS=2078.442
CHARGE=1+
MSLEVEL=2
59.0497 2.2E3
87.0445 2.3E3
89.0601 3.2E4
117.0910 2.0E3
131.0703 1.7E3
133.0858 4.1E4
175.0965 2.2E3
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177.1120 2.3E4
178.1155 1.2E3
221.1381 4.4E3
265.1641 1.8E3
283.1744 2.7E3
309.1903 1.3E3
327.2001 1.6E3
353.2163 1.0E3
397.2424 1.1E3
415.2524 1.6E3
459.2790 8.6E3
460.2821 2.8E3
503.3051 2.5E4
504.3086 2.0E3
716.5507 8.2E3
END IONS
BEGIN IONS
FEATURE_ID=93
PEPMASS=716.5521
SCANS=93
RTINSECONDS=2146.153
CHARGE=1+
MSLEVEL=2
59.0498 1.0E3
87.0443 1.9E3
89.0601 2.5E4
91.5081 1.1E3
117.0911 1.5E3
131.0704 1.5E3
133.0858 3.6E4
175.0965 1.3E3
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178.1155 1.1E3
221.1379 5.2E3
265.1638 1.9E3
283.1744 1.4E3
309.1898 1.4E3
327.2007 1.4E3
371.2267 1.1E3
415.2530 1.5E3
459.2787 4.2E3
503.3051 2.3E4
504.3094 2.2E3
716.5507 7.4E3
717.5541 1.2E3
END IONS
BEGIN IONS
FEATURE_ID=94
PEPMASS=718.5381
SCANS=94
RTINSECONDS=1871.72
CHARGE=1+
MSLEVEL=2
52.2534 1.7E3
57.0706 3.4E3
57.2416 2.0E3
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62.1240 1.7E3
62.1608 1.9E3
62.1786 1.5E3
63.2313 1.6E3
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64.2051 2.7E3
65.9783 1.8E3
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69.9500 1.7E3
71.0861 6.5E3
71.1894 1.7E3
71.4015 1.7E3
71.9538 1.9E3
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78.3358 1.6E3
81.0703 5.7E3
83.0862 9.5E3
83.1690 1.8E3
85.1016 3.8E3
90.8027 1.8E3
93.9544 1.8E3
95.0861 1.1E4
97.1016 5.3E3
103.1682 2.2E3
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576.5046 1.2E4
577.5181 2.1E6
578.5214 2.8E5
596.8293 2.8E3
667.0544 2.2E3
END IONS
BEGIN IONS
FEATURE_ID=95
PEPMASS=719.3755
SCANS=95
RTINSECONDS=1245.652
CHARGE=1+
MSLEVEL=2
72.0811 2.0E3
120.0808 1.7E4
183.1130 1.1E3
184.0730 1.3E3
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579.5246 2.8E3
618.3275 3.7E3
620.3429 1.1E3
701.3626 2.0E3
719.3760 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=96
PEPMASS=721.3907
SCANS=96
RTINSECONDS=1063.296
CHARGE=1+
MSLEVEL=2
51.0568 1.2E3
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703.3793 1.2E4
704.3833 2.7E3
721.3917 7.5E3
722.3934 1.9E3
END IONS
BEGIN IONS
FEATURE_ID=97
PEPMASS=721.3901
SCANS=97
RTINSECONDS=1083.291
CHARGE=1+
MSLEVEL=2
86.0968 4.0E4
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632.3428 6.1E4
633.3455 8.8E3
650.3530 2.2E3
703.3798 4.0E3
721.3920 1.9E3
END IONS
BEGIN IONS
FEATURE_ID=98
PEPMASS=721.3907
SCANS=98
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CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=99
PEPMASS=721.3907
SCANS=99
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MSLEVEL=2
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703.3798 2.6E4
704.3828 5.1E3
721.3922 9.8E3
722.3933 1.7E3
END IONS
BEGIN IONS
FEATURE_ID=100
PEPMASS=724.4011
SCANS=100
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MSLEVEL=2
86.0968 6.1E3
120.0809 3.0E3
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551.2850 1.1E4
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632.3428 2.5E4
633.3462 4.1E3
706.3911 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=101
PEPMASS=727.3658
SCANS=101
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MSLEVEL=2
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538.2875 2.2E3
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709.3519 1.8E3
END IONS
BEGIN IONS
FEATURE_ID=102
PEPMASS=728.4339
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MSLEVEL=2
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729.4356 1.7E4
END IONS
BEGIN IONS
FEATURE_ID=103
PEPMASS=730.2463
SCANS=103
RTINSECONDS=2347.969
CHARGE=1+
MSLEVEL=2
END IONS
BEGIN IONS
FEATURE_ID=104
PEPMASS=730.2457
SCANS=104
RTINSECONDS=2354.015
CHARGE=1+
MSLEVEL=2
END IONS
BEGIN IONS
FEATURE_ID=105
PEPMASS=738.4176
SCANS=105
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MSLEVEL=2
72.0811 1.0E3
86.0951 1.3E3
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120.0809 5.5E3
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261.1592 1.4E3
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290.1700 1.3E3
302.1854 1.0E3
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330.1809 6.6E3
344.1961 2.8E4
348.1913 2.8E3
362.2070 5.2E3
415.2693 2.1E3
419.2284 4.4E3
422.2430 4.6E3
433.2792 1.4E3
436.2547 2.2E3
437.2389 3.2E3
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450.2379 5.3E4
451.2412 3.3E3
461.2745 4.5E3
505.2799 1.5E3
507.2592 9.8E3
523.2899 2.4E3
532.3116 1.7E3
533.2747 9.2E4
534.2787 5.7E3
549.3380 3.8E3
550.3226 4.2E3
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552.2882 1.7E3
604.3475 3.1E3
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632.3430 6.0E4
633.3463 4.6E3
650.3532 3.2E3
703.3822 1.1E3
721.3895 2.2E3
738.4778 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=106
PEPMASS=739.4004
SCANS=106
RTINSECONDS=1101.169
CHARGE=1+
MSLEVEL=2
72.0811 2.4E3
86.0968 4.4E4
91.5082 2.1E3
120.0807 1.7E4
162.0898 1.5E3
173.1281 2.3E3
183.1126 1.2E3
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190.0855 1.2E3
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221.1279 2.5E3
231.1123 7.4E3
233.1646 3.4E3
249.1231 8.1E3
261.1593 5.9E3
272.1602 1.6E3
275.1746 2.4E3
290.1704 6.8E3
303.1698 2.0E5
304.1730 1.5E4
318.1804 2.5E3
320.1961 1.9E3
330.1802 1.8E4
331.1842 2.3E3
344.1961 6.7E4
345.1999 5.4E3
348.1906 7.0E3
362.2065 1.5E4
389.2539 2.6E3
415.2696 4.7E3
417.2491 2.9E3
419.2280 7.5E3
422.2427 1.0E4
423.2484 1.6E3
433.2798 5.8E3
436.2548 1.5E3
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443.2644 2.1E4
444.2682 3.0E3
450.2378 1.1E5
451.2414 1.7E4
461.2747 1.1E4
462.2790 1.8E3
505.2798 3.0E3
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523.2904 5.9E3
524.2943 1.2E3
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533.2748 2.0E5
534.2779 3.3E4
549.3382 3.2E3
550.3222 1.9E4
550.3420 1.3E3
551.2851 4.8E4
551.3250 2.8E3
552.2880 1.1E4
578.3317 1.0E3
599.5009 1.0E3
604.3469 5.2E3
605.3511 1.8E3
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632.3429 1.0E5
633.3459 2.8E4
650.3511 3.4E3
721.3900 6.3E3
722.3940 1.2E3
END IONS
BEGIN IONS
FEATURE_ID=107
PEPMASS=739.4134
SCANS=107
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CHARGE=1
MSLEVEL=2
59.0498 1.1E3
70.0657 1.0E4
84.0448 3.2E3
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136.0756 8.0E3
141.1023 1.2E3
164.0083 4.9E3
169.0970 1.3E3
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198.1234 2.0E3
226.1184 1.7E4
227.1216 1.3E3
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249.1596 2.0E3
251.2365 1.0E3
263.2363 1.7E3
268.2628 7.8E3
297.1552 1.8E3
302.1340 1.4E3
319.2623 1.2E3
337.2732 1.4E3
370.2942 5.5E3
380.2780 1.8E3
389.1812 2.2E3
398.2895 1.0E4
399.2928 2.5E3
432.2232 1.2E3
460.2180 1.2E3
531.7665 2.2E3
532.2589 1.9E3
532.7585 1.1E3
540.7711 8.6E3
541.2722 5.6E3
577.5170 1.1E3
580.3353 1.1E3
588.8482 4.8E3
589.3499 4.0E3
599.5020 9.0E4
605.2909 1.6E3
620.3063 1.4E3
637.3334 1.3E3
658.3814 1.0E3
682.8702 1.0E3
683.8975 2.2E3
684.3961 2.3E3
697.4759 3.6E3
703.8916 1.2E3
704.3953 1.3E3
716.9025 1.1E3
721.4009 1.0E3
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725.4153 1.8E3
725.9164 2.5E3
730.4061 4.0E3
730.9083 4.7E3
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739.5121 1.9E3
739.5490 3.4E3
739.9131 7.2E3
740.5198 6.9E3
END IONS
BEGIN IONS
FEATURE_ID=108
PEPMASS=739.9149
SCANS=108
RTINSECONDS=1650.244
CHARGE=1
MSLEVEL=2
70.0656 1.2E4
81.0702 1.5E3
84.0447 3.3E3
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319.2630 2.1E3
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399.2924 2.9E3
460.2173 1.1E3
478.2915 1.1E3
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740.4145 2.6E3
740.4303 2.2E3
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740.5644 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=109
PEPMASS=740.5221
SCANS=109
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67.0547 1.6E3
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740.4899 3.2E3
740.5196 2.2E4
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END IONS
BEGIN IONS
FEATURE_ID=110
PEPMASS=741.1957
SCANS=110
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CHARGE=1+
MSLEVEL=2
91.0577 2.2E3
167.0554 4.0E3
225.0428 1.0E3
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355.0692 3.5E3
359.0275 6.8E3
415.0359 6.2E3
429.0880 3.6E3
503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=111
PEPMASS=741.1951
SCANS=111
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MSLEVEL=2
91.0577 2.2E3
167.0554 4.0E3
225.0428 1.0E3
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355.0692 3.5E3
359.0275 6.8E3
415.0359 6.2E3
429.0880 3.6E3
503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=112
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MSLEVEL=2
91.0577 2.2E3
167.0554 4.0E3
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355.0692 3.5E3
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415.0359 6.2E3
429.0880 3.6E3
503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=113
PEPMASS=741.1951
SCANS=113
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MSLEVEL=2
91.0577 2.2E3
167.0554 4.0E3
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355.0692 3.5E3
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503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=114
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SCANS=114
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CHARGE=1+
MSLEVEL=2
91.0577 2.2E3
167.0554 4.0E3
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415.0359 6.2E3
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503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=115
PEPMASS=741.1957
SCANS=115
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CHARGE=1+
MSLEVEL=2
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167.0554 4.0E3
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355.0692 3.5E3
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415.0359 6.2E3
429.0880 3.6E3
503.1064 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=116
PEPMASS=741.1952
SCANS=116
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MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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415.0360 5.3E3
420.1902 1.6E3
429.0877 3.2E3
503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=117
PEPMASS=741.1954
SCANS=117
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CHARGE=1+
MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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299.0612 1.9E4
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355.0696 3.3E3
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415.0360 5.3E3
420.1902 1.6E3
429.0877 3.2E3
503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=118
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MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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299.0612 1.9E4
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415.0360 5.3E3
420.1902 1.6E3
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503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=119
PEPMASS=741.1947
SCANS=119
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CHARGE=1+
MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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299.0612 1.9E4
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355.0696 3.3E3
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415.0360 5.3E3
420.1902 1.6E3
429.0877 3.2E3
503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=120
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MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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299.0612 1.9E4
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355.0696 3.3E3
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415.0360 5.3E3
420.1902 1.6E3
429.0877 3.2E3
503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=121
PEPMASS=741.1947
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MSLEVEL=2
167.0553 3.6E3
225.0425 1.4E3
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281.0508 1.2E3
299.0612 1.9E4
300.0613 1.2E3
355.0696 3.3E3
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415.0360 5.3E3
420.1902 1.6E3
429.0877 3.2E3
503.1062 1.6E3
599.5015 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=122
PEPMASS=741.1950
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MSLEVEL=2
167.0552 3.2E3
239.0944 2.6E3
281.0505 1.1E3
299.0612 1.3E4
355.0694 2.8E3
359.0276 5.7E3
415.0359 3.9E3
429.0882 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=123
PEPMASS=741.1935
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RTINSECONDS=2195.397
CHARGE=1+
MSLEVEL=2
167.0552 3.2E3
239.0944 2.6E3
281.0505 1.1E3
299.0612 1.3E4
355.0694 2.8E3
359.0276 5.7E3
415.0359 3.9E3
429.0882 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=124
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SCANS=124
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MSLEVEL=2
167.0552 3.2E3
239.0944 2.6E3
281.0505 1.1E3
299.0612 1.3E4
355.0694 2.8E3
359.0276 5.7E3
415.0359 3.9E3
429.0882 2.5E3
END IONS
BEGIN IONS
FEATURE_ID=125
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MSLEVEL=2
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91.5062 1.1E3
120.0809 3.9E3
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355.0689 3.3E3
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410.2060 2.1E3
415.0357 5.4E3
419.2278 1.6E3
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438.2013 1.4E4
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491.2641 1.4E3
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519.2591 2.8E4
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534.2910 1.7E3
537.2697 6.2E3
552.3004 2.1E3
608.3063 1.5E3
723.3679 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=126
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81.0704 2.0E3
86.0968 1.4E3
91.0577 2.0E3
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740.4896 1.8E3
740.5193 1.1E4
740.5638 2.1E3
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741.5233 1.6E4
741.5676 1.9E3
742.5300 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=127
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86.0967 1.5E3
120.0808 7.2E3
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415.2695 1.3E3
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488.2495 2.8E4
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635.3178 1.1E3
647.3539 1.3E4
648.3563 1.6E3
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703.3805 1.1E3
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730.3901 5.3E3
747.5576 1.6E3
748.4013 6.4E4
748.5731 2.0E3
749.4050 1.2E4
END IONS
BEGIN IONS
FEATURE_ID=128
PEPMASS=752.4332
SCANS=128
RTINSECONDS=1110.97
CHARGE=1+
MSLEVEL=2
86.0968 2.3E4
120.0806 7.7E3
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204.1017 1.0E3
215.1387 1.8E3
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693.3201 5.3E3
717.3943 2.4E3
734.4211 1.6E3
735.4052 2.7E3
751.3818 1.3E3
END IONS
BEGIN IONS
FEATURE_ID=129
PEPMASS=753.4174
SCANS=129
RTINSECONDS=1195.29
CHARGE=1+
MSLEVEL=2
72.0810 2.2E3
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632.3426 8.0E4
633.3456 1.2E4
650.3522 2.2E3
735.4050 4.3E3
753.5954 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=130
PEPMASS=753.4180
SCANS=130
RTINSECONDS=1208.77
CHARGE=1+
MSLEVEL=2
72.0810 2.2E3
86.0968 3.4E4
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633.3456 1.2E4
650.3522 2.2E3
735.4050 4.3E3
753.5954 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=131
PEPMASS=760.5790
SCANS=131
RTINSECONDS=2066.361
CHARGE=1
MSLEVEL=2
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87.0444 2.8E3
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115.0755 1.3E3
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503.3049 5.0E3
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547.3312 1.9E4
548.3346 2.3E3
760.5762 8.5E3
END IONS
BEGIN IONS
FEATURE_ID=132
PEPMASS=761.3866
SCANS=132
RTINSECONDS=1435.883
CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=133
PEPMASS=762.3850
SCANS=133
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CHARGE=1+
MSLEVEL=2
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763.3880 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=134
PEPMASS=762.4177
SCANS=134
RTINSECONDS=1169.864
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=135
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SCANS=135
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MSLEVEL=2
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763.5823 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=136
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502.2650 1.3E5
503.2685 9.3E3
514.3012 7.0E4
515.3047 9.7E3
517.3011 1.0E5
526.3012 1.4E4
544.3118 1.2E4
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557.5466 5.6E3
570.3635 3.6E4
572.3423 9.8E3
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586.9797 5.6E3
587.3533 2.0E4
597.3372 2.8E4
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599.3618 5.3E4
600.3382 4.6E4
615.3486 2.6E5
616.3513 2.0E4
647.4536 5.8E3
669.3956 6.3E4
670.3961 6.4E3
671.3751 9.1E3
703.4501 6.3E3
731.5115 5.4E3
742.4477 1.9E4
743.1373 5.9E3
752.4318 2.1E4
754.8842 6.0E3
770.4427 2.2E4
END IONS
BEGIN IONS
FEATURE_ID=137
PEPMASS=770.4798
SCANS=137
RTINSECONDS=1117.049
CHARGE=1+
MSLEVEL=2
184.0730 1.3E3
199.1437 2.6E3
296.1965 1.3E3
298.2119 1.9E3
342.1811 1.8E3
376.2227 2.7E3
395.2649 3.1E3
473.2750 1.4E5
474.2783 1.1E4
572.3428 1.1E4
573.3456 1.2E3
639.3860 1.7E3
770.4425 1.7E3
770.4792 6.7E3
771.4818 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=138
PEPMASS=776.3975
SCANS=138
RTINSECONDS=1273.49
CHARGE=1+
MSLEVEL=2
56.4915 9.0E3
57.9504 8.2E3
57.9588 8.4E3
58.1666 8.5E3
58.6223 8.0E3
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142.4491 1.1E4
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742.1682 1.1E4
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758.3849 5.5E4
759.3813 1.1E4
776.3928 3.0E4
END IONS
BEGIN IONS
FEATURE_ID=139
PEPMASS=780.4282
SCANS=139
RTINSECONDS=1167.954
CHARGE=1+
MSLEVEL=2
56.2405 1.1E3
72.0813 1.5E3
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780.5589 3.0E3
780.9896 1.0E3
781.4312 6.4E3
785.6578 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=140
PEPMASS=780.4290
SCANS=140
RTINSECONDS=1226.399
CHARGE=1+
MSLEVEL=2
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120.0809 5.4E3
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781.4312 1.5E4
END IONS
BEGIN IONS
FEATURE_ID=141
PEPMASS=780.4281
SCANS=141
RTINSECONDS=1347.076
CHARGE=1+
MSLEVEL=2
86.0969 1.7E3
120.0808 4.7E3
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780.5594 7.3E3
781.4310 2.5E4
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END IONS
BEGIN IONS
FEATURE_ID=142
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MSLEVEL=2
91.5081 1.4E3
486.2695 1.0E3
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653.4018 1.6E3
717.3988 1.4E3
780.3938 4.0E3
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781.4586 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=143
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MSLEVEL=2
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785.5966 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=144
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SCANS=144
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783.5780 2.4E3
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785.5966 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=145
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=147
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END IONS
BEGIN IONS
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269.1853 5.3E3
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=153
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=156
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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517.2471 1.3E3
517.2843 1.4E3
523.2907 1.5E3
528.2803 3.5E3
533.2748 5.2E4
534.2462 1.0E3
534.2779 5.4E3
546.2911 2.2E3
551.2851 1.5E4
552.2892 2.5E3
573.3010 3.6E3
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588.3175 1.0E3
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599.3178 2.1E4
600.3212 2.9E3
606.3273 3.4E3
608.3065 1.6E3
615.3481 1.1E3
616.3121 2.2E4
616.3540 1.3E3
617.3282 1.4E5
618.3314 1.8E4
632.3427 1.8E3
633.3126 1.2E3
634.3223 7.3E4
635.3262 1.0E4
652.3326 1.6E3
661.3342 1.2E3
687.3489 9.2E3
705.3583 5.2E3
717.3582 4.5E3
762.4152 1.0E3
770.3853 5.6E3
778.4126 2.7E3
788.3964 1.4E4
789.3993 2.9E3
805.5910 1.8E3
806.4054 5.7E3
806.4743 3.0E3
806.5779 2.1E3
807.4113 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=163
PEPMASS=806.4647
SCANS=163
RTINSECONDS=1016.508
CHARGE=1+
MSLEVEL=2
86.0967 7.8E3
120.0806 1.5E3
191.1021 1.3E3
201.1236 1.8E3
269.1853 8.9E3
272.1601 4.1E3
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303.1698 2.8E4
304.1734 2.9E3
310.2119 5.3E3
328.2226 1.1E3
330.1805 1.0E3
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373.2073 2.7E3
385.2435 2.4E3
388.2588 3.1E3
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409.2804 2.7E3
416.2536 3.9E4
417.2569 2.2E3
419.2284 1.1E3
427.2912 1.6E3
443.2649 1.5E3
451.2085 2.0E3
473.2757 6.2E3
480.3177 1.1E3
489.3065 1.3E3
498.3275 2.3E3
499.2906 6.6E4
500.2939 6.8E3
503.2350 1.1E3
504.3018 2.8E3
517.2468 1.4E3
517.3011 2.1E4
518.3036 2.4E3
533.2426 1.3E3
534.2473 1.9E3
538.2868 1.1E3
570.3639 1.3E3
572.3425 2.1E3
598.3589 5.9E4
599.3607 7.0E3
615.3157 1.2E3
616.3185 4.8E3
616.3688 4.1E3
617.3204 1.6E3
617.3865 7.4E3
633.3130 3.1E3
651.3709 3.1E3
669.3954 1.2E3
687.4069 2.4E3
788.4535 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=164
PEPMASS=808.4235
SCANS=164
RTINSECONDS=1075.297
CHARGE=1+
MSLEVEL=2
72.0813 9.7E3
86.0967 1.3E3
120.0809 3.7E3
171.1128 1.3E3
231.1123 2.7E3
272.1602 1.9E3
289.1540 3.2E4
290.1572 1.4E3
290.1705 1.6E3
303.1699 7.8E3
330.1805 2.0E4
331.1836 1.6E3
344.1962 3.1E3
348.1909 1.1E3
355.1976 1.3E3
373.2072 3.3E3
401.2024 1.1E3
401.2170 3.0E3
401.2537 1.8E3
405.2123 1.1E3
419.2281 1.4E3
429.2485 3.2E3
436.2221 9.7E3
450.2377 8.3E3
492.2800 1.1E3
500.2855 3.0E3
502.2644 2.9E3
506.2602 1.5E3
507.2594 1.6E3
518.2968 1.9E3
519.2592 2.6E4
520.2770 9.5E3
533.2748 9.8E3
537.2695 3.5E3
551.2850 3.5E3
590.3336 3.0E3
591.3483 1.4E3
601.3329 2.5E3
618.3272 1.7E4
619.3447 2.0E4
620.3470 1.4E3
632.3427 8.9E3
633.3467 1.3E3
636.3368 1.1E3
638.3164 1.4E3
689.3649 3.6E3
690.3665 1.1E3
707.3732 1.6E3
709.3529 1.5E3
737.3837 1.2E3
780.4277 2.0E3
790.4123 3.5E3
808.4223 4.9E3
END IONS
BEGIN IONS
FEATURE_ID=165
PEPMASS=808.4229
SCANS=165
RTINSECONDS=1089.282
CHARGE=1+
MSLEVEL=2
86.0968 4.3E4
120.0808 1.1E4
157.0970 4.1E3
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231.1125 6.0E3
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275.1744 1.7E3
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288.1697 1.4E3
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304.1728 4.3E3
313.1863 1.6E3
314.1706 1.3E3
316.1648 1.1E4
323.1703 1.1E3
331.1967 3.7E3
341.1812 4.7E3
344.1962 4.7E4
345.1997 2.9E3
359.1917 9.7E3
362.2067 2.1E3
387.1871 2.2E3
387.2019 6.6E3
401.2543 2.7E3
405.2131 1.9E3
422.2434 4.1E3
429.2489 9.4E3
444.2594 1.6E3
450.2379 2.9E4
451.2416 2.5E3
472.2910 1.1E3
478.2649 2.4E3
488.2496 8.7E3
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506.2600 2.9E4
507.2613 4.5E3
518.2977 2.0E3
519.2590 1.0E3
533.2749 7.5E4
534.2549 1.7E3
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550.3010 1.1E3
551.2850 8.8E3
552.2878 1.4E3
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590.3323 7.8E3
591.3501 4.8E3
601.3331 1.1E4
618.3273 4.4E4
619.3445 5.2E4
620.3469 6.7E3
635.3538 1.5E3
636.3372 3.7E3
652.3329 4.4E3
689.3641 1.0E4
690.3672 1.2E3
707.3744 3.4E3
709.3895 1.4E3
723.3691 2.5E3
737.3862 4.8E3
763.4020 2.1E3
780.4274 6.6E3
790.4122 1.3E4
791.4164 1.8E3
808.4225 1.3E4
809.4251 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=166
PEPMASS=808.4232
SCANS=166
RTINSECONDS=1099.219
CHARGE=1+
MSLEVEL=2
86.0968 4.3E4
120.0808 1.1E4
157.0970 4.1E3
173.0913 1.8E3
231.1125 6.0E3
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240.1339 1.4E3
249.1229 1.1E3
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261.1591 2.5E3
275.1744 1.7E3
276.1548 3.3E3
288.1697 1.4E3
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303.1699 1.1E5
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313.1863 1.6E3
314.1706 1.3E3
316.1648 1.1E4
323.1703 1.1E3
331.1967 3.7E3
341.1812 4.7E3
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345.1997 2.9E3
359.1917 9.7E3
362.2067 2.1E3
387.1871 2.2E3
387.2019 6.6E3
401.2543 2.7E3
405.2131 1.9E3
422.2434 4.1E3
429.2489 9.4E3
444.2594 1.6E3
450.2379 2.9E4
451.2416 2.5E3
472.2910 1.1E3
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488.2496 8.7E3
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506.2600 2.9E4
507.2613 4.5E3
518.2977 2.0E3
519.2590 1.0E3
533.2749 7.5E4
534.2549 1.7E3
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550.3010 1.1E3
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552.2878 1.4E3
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601.3331 1.1E4
618.3273 4.4E4
619.3445 5.2E4
620.3469 6.7E3
635.3538 1.5E3
636.3372 3.7E3
652.3329 4.4E3
689.3641 1.0E4
690.3672 1.2E3
707.3744 3.4E3
709.3895 1.4E3
723.3691 2.5E3
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763.4020 2.1E3
780.4274 6.6E3
790.4122 1.3E4
791.4164 1.8E3
808.4225 1.3E4
809.4251 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=167
PEPMASS=808.4228
SCANS=167
RTINSECONDS=1127.406
CHARGE=1+
MSLEVEL=2
72.0813 3.6E3
86.0968 5.7E4
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159.0763 1.2E3
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387.1869 3.1E3
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415.2693 3.2E3
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808.4232 1.9E4
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END IONS
BEGIN IONS
FEATURE_ID=168
PEPMASS=808.4234
SCANS=168
RTINSECONDS=1208.77
CHARGE=1+
MSLEVEL=2
60.4766 7.9E3
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808.4225 1.0E5
809.4238 1.4E4
824.2997 9.1E3
END IONS
BEGIN IONS
FEATURE_ID=169
PEPMASS=810.4032
SCANS=169
RTINSECONDS=884.983
CHARGE=1+
MSLEVEL=2
86.0969 4.9E3
120.0808 2.5E3
231.1131 1.1E3
261.1595 1.3E3
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533.2749 3.3E4
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604.2955 1.1E3
621.3226 4.1E3
623.2702 6.6E3
632.3430 3.0E4
633.3462 3.3E3
END IONS
BEGIN IONS
FEATURE_ID=170
PEPMASS=812.4186
SCANS=170
RTINSECONDS=998.351
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MSLEVEL=2
86.0966 2.0E3
91.5062 1.1E3
120.0809 1.1E3
244.1290 1.5E3
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510.2541 1.9E3
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604.3121 1.1E4
605.3131 1.0E3
622.3215 1.9E3
623.3386 4.1E3
794.4053 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=171
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MSLEVEL=2
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167.0554 3.5E3
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355.0692 2.6E4
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373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=172
PEPMASS=815.2147
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
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285.0089 1.8E3
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355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=173
PEPMASS=815.2148
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
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285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=174
PEPMASS=815.2147
SCANS=174
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
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285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=175
PEPMASS=815.2147
SCANS=175
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=176
PEPMASS=815.2148
SCANS=176
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=177
PEPMASS=815.2145
SCANS=177
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=178
PEPMASS=815.2136
SCANS=178
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MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=179
PEPMASS=815.2138
SCANS=179
RTINSECONDS=959.974
CHARGE=1+
MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=180
PEPMASS=815.2141
SCANS=180
RTINSECONDS=965.925
CHARGE=1+
MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=181
PEPMASS=815.2144
SCANS=181
RTINSECONDS=966.727
CHARGE=1+
MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=182
PEPMASS=815.2140
SCANS=182
RTINSECONDS=967.262
CHARGE=1+
MSLEVEL=2
91.0578 2.1E3
167.0554 3.5E3
225.0430 1.7E3
239.0945 6.5E3
285.0089 1.8E3
299.0610 9.7E3
355.0692 2.6E4
356.0691 2.7E3
359.0276 4.2E3
373.0800 1.2E3
415.0356 3.0E3
429.0875 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=183
PEPMASS=815.2144
SCANS=183
RTINSECONDS=967.797
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=184
PEPMASS=815.2141
SCANS=184
RTINSECONDS=968.332
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=185
PEPMASS=815.2141
SCANS=185
RTINSECONDS=968.867
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=186
PEPMASS=815.2141
SCANS=186
RTINSECONDS=971.02
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=187
PEPMASS=815.2141
SCANS=187
RTINSECONDS=973.363
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=188
PEPMASS=815.2134
SCANS=188
RTINSECONDS=981.209
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 3.2E3
221.0840 1.1E3
225.0425 1.8E3
239.0946 6.3E3
281.0504 1.0E3
285.0094 2.2E3
299.0612 1.1E4
355.0691 2.9E4
356.0692 1.6E3
359.0277 3.6E3
373.0801 2.2E3
415.0359 3.9E3
429.0880 2.0E3
616.3514 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=189
PEPMASS=815.2131
SCANS=189
RTINSECONDS=1024.833
CHARGE=1+
MSLEVEL=2
91.0577 1.6E3
167.0553 2.9E3
221.0843 1.6E3
225.0424 2.1E3
239.0946 6.6E3
281.0506 1.1E3
285.0092 1.6E3
299.0612 1.1E4
355.0693 2.8E4
356.0680 2.3E3
359.0272 4.5E3
373.0799 1.4E3
415.0360 3.3E3
429.0874 1.8E3
815.2514 1.2E3
END IONS
BEGIN IONS
FEATURE_ID=190
PEPMASS=815.2135
SCANS=190
RTINSECONDS=2210.468
CHARGE=1+
MSLEVEL=2
91.0578 1.7E3
167.0549 2.2E3
225.0426 1.3E3
239.0944 5.6E3
285.0090 1.3E3
299.0613 8.1E3
355.0691 2.1E4
356.0678 1.7E3
359.0274 3.7E3
373.0795 1.0E3
415.0366 2.3E3
429.0881 1.7E3
END IONS
BEGIN IONS
FEATURE_ID=191
PEPMASS=815.2142
SCANS=191
RTINSECONDS=2239.73
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MSLEVEL=2
91.0578 1.4E3
167.0549 2.3E3
225.0426 1.1E3
239.0948 5.2E3
285.0082 1.7E3
299.0613 8.4E3
355.0692 2.5E4
356.0690 1.2E3
359.0276 3.1E3
373.0793 1.5E3
415.0358 2.4E3
429.0873 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=192
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SCANS=192
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CHARGE=1+
MSLEVEL=2
91.0578 1.4E3
167.0549 2.3E3
225.0426 1.1E3
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285.0082 1.7E3
299.0613 8.4E3
355.0692 2.5E4
356.0690 1.2E3
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373.0793 1.5E3
415.0358 2.4E3
429.0873 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=193
PEPMASS=815.2144
SCANS=193
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MSLEVEL=2
91.0578 1.4E3
167.0549 2.3E3
225.0426 1.1E3
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285.0082 1.7E3
299.0613 8.4E3
355.0692 2.5E4
356.0690 1.2E3
359.0276 3.1E3
373.0793 1.5E3
415.0358 2.4E3
429.0873 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=194
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SCANS=194
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MSLEVEL=2
91.5081 1.3E3
167.0556 1.9E3
225.0428 1.1E3
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281.0497 1.2E3
285.0090 1.2E3
299.0613 9.5E3
355.0694 2.3E4
356.0688 1.8E3
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373.0796 1.9E3
415.0356 3.4E3
429.0882 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=195
PEPMASS=815.2142
SCANS=195
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CHARGE=1+
MSLEVEL=2
91.0577 1.8E3
167.0553 2.2E3
221.0842 1.4E3
225.0425 1.2E3
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281.0508 1.1E3
285.0092 1.5E3
299.0611 9.3E3
355.0692 2.3E4
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373.0800 1.4E3
415.0356 2.8E3
429.0880 2.2E3
END IONS
BEGIN IONS
FEATURE_ID=196
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SCANS=196
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CHARGE=1+
MSLEVEL=2
167.0554 2.2E3
225.0426 1.0E3
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285.0081 1.9E3
299.0611 1.0E4
355.0692 2.3E4
356.0706 1.1E3
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373.0800 1.5E3
415.0356 3.3E3
418.9944 1.0E3
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END IONS
BEGIN IONS
FEATURE_ID=197
PEPMASS=815.2145
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CHARGE=1+
MSLEVEL=2
167.0554 2.2E3
225.0426 1.0E3
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285.0081 1.9E3
299.0611 1.0E4
355.0692 2.3E4
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373.0800 1.5E3
415.0356 3.3E3
418.9944 1.0E3
429.0876 1.7E3
END IONS
BEGIN IONS
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MSLEVEL=2
167.0554 2.2E3
225.0426 1.0E3
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285.0081 1.9E3
299.0611 1.0E4
355.0692 2.3E4
356.0706 1.1E3
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373.0800 1.5E3
415.0356 3.3E3
418.9944 1.0E3
429.0876 1.7E3
END IONS
BEGIN IONS
FEATURE_ID=199
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SCANS=199
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CHARGE=1+
MSLEVEL=2
167.0554 2.2E3
225.0426 1.0E3
239.0948 5.2E3
285.0081 1.9E3
299.0611 1.0E4
355.0692 2.3E4
356.0706 1.1E3
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373.0800 1.5E3
415.0356 3.3E3
418.9944 1.0E3
429.0876 1.7E3
END IONS
BEGIN IONS
FEATURE_ID=200
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MSLEVEL=2
91.0577 1.2E3
167.0551 2.3E3
239.0945 6.0E3
285.0092 2.1E3
299.0610 9.1E3
355.0691 2.2E4
356.0690 2.3E3
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415.0353 2.8E3
429.0883 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=201
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91.0577 1.2E3
167.0551 2.3E3
239.0945 6.0E3
285.0092 2.1E3
299.0610 9.1E3
355.0691 2.2E4
356.0690 2.3E3
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373.0801 1.3E3
415.0353 2.8E3
429.0883 2.1E3
END IONS
BEGIN IONS
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MSLEVEL=2
91.0579 1.0E3
167.0546 2.0E3
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355.0692 2.8E4
356.0683 1.6E3
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415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
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MSLEVEL=2
91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
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355.0692 2.8E4
356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=204
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MSLEVEL=2
91.0579 1.0E3
167.0546 2.0E3
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281.0503 1.2E3
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356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=205
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MSLEVEL=2
91.0579 1.0E3
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356.0683 1.6E3
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415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
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91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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355.0692 2.8E4
356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=207
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91.0579 1.0E3
167.0546 2.0E3
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355.0692 2.8E4
356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=208
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91.0579 1.0E3
167.0546 2.0E3
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281.0503 1.2E3
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355.0692 2.8E4
356.0683 1.6E3
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415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
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91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
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356.0683 1.6E3
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415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=210
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MSLEVEL=2
91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
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299.0612 1.1E4
355.0692 2.8E4
356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
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MSLEVEL=2
91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
285.0084 1.6E3
299.0612 1.1E4
355.0692 2.8E4
356.0683 1.6E3
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373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=212
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91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
285.0084 1.6E3
299.0612 1.1E4
355.0692 2.8E4
356.0683 1.6E3
359.0276 4.0E3
373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
FEATURE_ID=213
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91.0579 1.0E3
167.0546 2.0E3
225.0426 1.8E3
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281.0503 1.2E3
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299.0612 1.1E4
355.0692 2.8E4
356.0683 1.6E3
359.0276 4.0E3
373.0798 1.6E3
415.0359 3.4E3
429.0878 2.3E3
END IONS
BEGIN IONS
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86.0969 3.2E3
120.0809 1.5E3
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239.0945 1.6E3
261.1598 2.7E3
299.0617 1.9E3
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317.1521 2.1E4
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415.2691 1.7E3
436.2258 2.7E3
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450.2376 1.1E3
459.2114 1.1E3
464.2208 1.4E4
498.2334 4.1E3
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514.3011 5.4E3
544.3115 1.0E3
547.2573 1.3E4
548.2603 1.0E3
565.2668 2.0E3
587.3530 1.5E3
597.3388 2.1E3
611.3186 1.9E3
615.3489 2.3E4
616.3520 3.1E3
618.3300 2.1E3
629.3257 1.1E3
646.3255 1.2E4
647.3279 1.9E3
648.3041 1.4E3
717.3625 2.2E3
754.4108 2.3E3
818.3776 1.1E3
818.4076 1.2E3
END IONS
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RTINSECONDS=1395.192
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MSLEVEL=2
86.0968 1.0E4
91.5080 1.4E3
120.0809 4.0E3
184.0730 1.2E4
185.0763 1.2E3
231.1127 1.7E3
233.1646 1.2E3
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261.1594 1.4E3
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300.0612 1.3E3
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362.2068 1.2E3
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401.2179 1.8E3
415.2334 2.5E3
443.2644 2.1E3
445.2435 1.6E3
450.2380 7.5E3
457.2796 1.5E3
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502.2647 4.3E3
507.2593 1.2E3
514.3012 2.8E3
516.2806 5.0E3
528.3173 2.3E3
533.2748 2.2E4
534.2781 2.7E3
547.2905 1.4E4
548.2935 1.7E3
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565.3006 2.1E3
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611.3536 1.2E3
615.3489 9.5E3
616.3534 1.6E3
618.3646 2.0E3
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634.3231 1.3E3
638.6065 1.4E3
646.3586 2.0E4
647.3600 2.3E3
717.3959 2.6E3
800.4296 1.1E3
817.5742 3.1E3
817.6274 3.9E3
818.5354 1.3E3
818.5804 1.3E3
818.6334 2.8E3
END IONS
BEGIN IONS
FEATURE_ID=216
PEPMASS=820.4237
SCANS=216
RTINSECONDS=1091.252
CHARGE=1+
MSLEVEL=2
86.0967 1.7E3
120.0809 2.7E3
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162.0912 1.8E3
190.0857 6.1E3
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269.1854 1.5E3
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648.3383 1.1E4
649.3400 1.3E3
719.3742 2.9E3
802.4119 3.1E3
820.4226 3.7E3
END IONS
BEGIN IONS
FEATURE_ID=217
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SCANS=217
RTINSECONDS=1131.257
CHARGE=1
MSLEVEL=2
86.0968 1.8E4
120.0807 1.2E3
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701.3644 3.1E3
719.3761 1.7E3
802.4121 7.8E3
803.4135 1.2E3
820.4228 1.8E3
END IONS
BEGIN IONS
FEATURE_ID=218
PEPMASS=820.4237
SCANS=218
RTINSECONDS=1169.864
CHARGE=1+
MSLEVEL=2
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838.6080 8.1E3
END IONS
BEGIN IONS
FEATURE_ID=219
PEPMASS=820.4598
SCANS=219
RTINSECONDS=1273.49
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MSLEVEL=2
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820.4631 8.2E3
820.5562 2.0E3
END IONS
BEGIN IONS
FEATURE_ID=220
PEPMASS=821.4216
SCANS=220
RTINSECONDS=1006.865
CHARGE=1+
MSLEVEL=2
86.0968 1.1E3
303.1691 2.2E3
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616.3185 1.7E3
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707.3910 1.1E3
804.3951 2.2E3
END IONS
BEGIN IONS
FEATURE_ID=221
PEPMASS=821.4307
SCANS=221
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831.8456 2.4E3
END IONS
BEGIN IONS
FEATURE_ID=222
PEPMASS=821.4550
SCANS=222
RTINSECONDS=1059.443
CHARGE=1+
MSLEVEL=2
86.0968 4.4E3
120.0810 2.6E3
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303.1699 2.7E4
304.1732 1.7E3
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633.3475 7.1E3
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703.3809 1.4E3
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732.3387 7.6E3
760.4000 2.7E3
761.4034 1.9E3
783.3373 1.1E3
786.4162 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=223
PEPMASS=822.3858
SCANS=223
RTINSECONDS=1228.317
CHARGE=1
MSLEVEL=2
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END IONS
BEGIN IONS
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804.3948 3.7E3
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823.4062 1.4E3
END IONS
BEGIN IONS
FEATURE_ID=225
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=226
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END IONS
BEGIN IONS
FEATURE_ID=227
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END IONS
BEGIN IONS
FEATURE_ID=228
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END IONS
BEGIN IONS
FEATURE_ID=229
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END IONS
BEGIN IONS
FEATURE_ID=230
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1680.6454 3.7E3
END IONS
BEGIN IONS
FEATURE_ID=231
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RTINSECONDS=1004.846
CHARGE=1+
MSLEVEL=2
679.2911 1.1E3
762.3782 6.2E4
763.3813 8.1E3
826.3764 1.1E5
827.3795 1.8E4
END IONS
BEGIN IONS
FEATURE_ID=232
PEPMASS=826.4338
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CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=234
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=237
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END IONS
BEGIN IONS
FEATURE_ID=238
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END IONS
BEGIN IONS
FEATURE_ID=239
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SCANS=239
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CHARGE=1+
MSLEVEL=2
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836.4521 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=240
PEPMASS=836.4539
SCANS=240
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END IONS
BEGIN IONS
FEATURE_ID=241
PEPMASS=836.4543
SCANS=241
RTINSECONDS=1199.137
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END IONS
BEGIN IONS
FEATURE_ID=242
PEPMASS=837.4196
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END IONS
BEGIN IONS
FEATURE_ID=243
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838.3777 6.2E3
END IONS
BEGIN IONS
FEATURE_ID=244
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=247
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END IONS
BEGIN IONS
FEATURE_ID=248
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END IONS
BEGIN IONS
FEATURE_ID=249
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END IONS
BEGIN IONS
FEATURE_ID=250
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END IONS
BEGIN IONS
FEATURE_ID=251
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END IONS
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BEGIN IONS
FEATURE_ID=253
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840.4683 9.6E4
END IONS
BEGIN IONS
FEATURE_ID=254
PEPMASS=840.3947
SCANS=254
RTINSECONDS=1085.239
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=255
PEPMASS=840.4248
SCANS=255
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END IONS
BEGIN IONS
FEATURE_ID=256
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END IONS
BEGIN IONS
FEATURE_ID=257
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END IONS
BEGIN IONS
FEATURE_ID=258
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END IONS
BEGIN IONS
FEATURE_ID=259
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1594.5885 4.0E3
END IONS
BEGIN IONS
FEATURE_ID=260
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=262
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END IONS
BEGIN IONS
FEATURE_ID=263
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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872.3639 1.9E5
873.3665 7.3E4
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1067.0740 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=270
PEPMASS=846.4766
SCANS=270
RTINSECONDS=1528.634
CHARGE=1+
MSLEVEL=2
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846.4710 1.3E4
END IONS
BEGIN IONS
FEATURE_ID=271
PEPMASS=847.4349
SCANS=271
RTINSECONDS=1247.735
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=272
PEPMASS=849.3966
SCANS=272
RTINSECONDS=1150.742
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END IONS
BEGIN IONS
FEATURE_ID=273
PEPMASS=850.4706
SCANS=273
RTINSECONDS=1247.735
CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=274
PEPMASS=850.4866
SCANS=274
RTINSECONDS=1277.358
CHARGE=1+
MSLEVEL=2
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851.4716 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=275
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=279
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END IONS
BEGIN IONS
FEATURE_ID=280
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END IONS
BEGIN IONS
FEATURE_ID=281
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END IONS
BEGIN IONS
FEATURE_ID=282
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END IONS
BEGIN IONS
FEATURE_ID=283
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651.3699 2.5E3
666.3494 2.5E3
719.3757 1.3E3
737.3836 1.3E3
838.4336 1.9E3
END IONS
BEGIN IONS
FEATURE_ID=284
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SCANS=284
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60.6875 4.2E3
62.9161 4.2E3
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857.9810 6.8E3
858.4357 3.8E6
859.4388 5.9E5
END IONS
BEGIN IONS
FEATURE_ID=285
PEPMASS=858.4753
SCANS=285
RTINSECONDS=1162.224
CHARGE=1
MSLEVEL=2
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120.0775 1.0E3
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859.3781 2.7E3
859.4393 9.5E3
END IONS
BEGIN IONS
FEATURE_ID=286
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SCANS=286
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MSLEVEL=2
120.0805 1.3E4
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END IONS
BEGIN IONS
FEATURE_ID=287
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=289
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END IONS
BEGIN IONS
FEATURE_ID=290
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86.0968 8.7E3
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END IONS
BEGIN IONS
FEATURE_ID=291
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=293
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847.6021 1.2E3
865.4207 3.4E4
865.6134 1.3E3
866.4235 7.7E3
END IONS
BEGIN IONS
FEATURE_ID=294
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SCANS=294
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CHARGE=2+
MSLEVEL=2
120.0805 2.6E3
173.0917 1.1E3
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1369.8292 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=295
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END IONS
BEGIN IONS
FEATURE_ID=296
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854.4413 1.3E3
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END IONS
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END IONS
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END IONS
BEGIN IONS
FEATURE_ID=299
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END IONS
BEGIN IONS
FEATURE_ID=300
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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823.4408 1.0E4
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895.5275 7.1E3
END IONS
BEGIN IONS
FEATURE_ID=306
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CHARGE=1+
MSLEVEL=2
86.0946 1.5E3
86.0967 1.3E4
120.0807 9.4E3
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818.4424 1.7E3
836.4538 4.9E4
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854.4636 3.5E3
END IONS
BEGIN IONS
FEATURE_ID=307
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86.0969 1.4E3
205.1178 1.1E3
272.1601 1.0E3
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665.3853 6.8E3
721.3905 3.9E3
836.4537 3.4E3
837.4579 1.0E3
899.4034 1.2E3
END IONS
BEGIN IONS
FEATURE_ID=308
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81.0702 1.3E3
101.0713 2.9E3
106.0654 1.0E3
152.0707 1.1E4
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263.2367 3.0E3
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319.2629 1.6E3
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887.6702 2.4E3
903.6628 2.6E3
904.5900 1.7E3
904.6674 1.8E3
905.6829 2.0E3
END IONS
BEGIN IONS
FEATURE_ID=309
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86.0968 2.3E4
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878.4822 1.2E3
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END IONS
BEGIN IONS
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72.0811 1.4E3
86.0968 2.5E4
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END IONS
BEGIN IONS
FEATURE_ID=311
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END IONS
BEGIN IONS
FEATURE_ID=312
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END IONS
BEGIN IONS
FEATURE_ID=313
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END IONS
BEGIN IONS
FEATURE_ID=314
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89.0601 1.2E3
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618.5162 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=315
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89.0601 1.2E3
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618.5162 1.1E3
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=318
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END IONS
BEGIN IONS
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279.2318 1.6E3
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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577.5186 3.8E3
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617.5129 7.7E3
618.5153 1.8E3
END IONS
BEGIN IONS
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279.2315 1.2E3
577.5186 3.8E3
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617.5129 7.7E3
618.5153 1.8E3
END IONS
BEGIN IONS
FEATURE_ID=323
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279.2315 1.2E3
577.5186 3.8E3
591.4972 4.4E3
617.5129 7.7E3
618.5153 1.8E3
END IONS
BEGIN IONS
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279.2316 1.2E3
577.5189 4.2E3
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617.5132 8.9E3
618.5166 3.0E3
END IONS
BEGIN IONS
FEATURE_ID=325
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279.2316 1.2E3
577.5189 4.2E3
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617.5132 8.9E3
618.5166 3.0E3
END IONS
BEGIN IONS
FEATURE_ID=326
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279.2316 1.2E3
577.5189 4.2E3
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617.5132 8.9E3
618.5166 3.0E3
END IONS
BEGIN IONS
FEATURE_ID=327
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279.2316 1.2E3
577.5189 4.2E3
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617.5132 8.9E3
618.5166 3.0E3
END IONS
BEGIN IONS
FEATURE_ID=328
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279.2316 1.2E3
577.5189 4.2E3
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617.5132 8.9E3
618.5166 3.0E3
END IONS
BEGIN IONS
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617.5131 5.2E3
618.5164 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=330
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279.2318 1.3E3
577.5182 2.4E3
591.4969 4.0E3
617.5131 5.2E3
618.5164 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=331
PEPMASS=918.8119
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CHARGE=1+
MSLEVEL=2
85.0765 1.2E3
279.2318 1.3E3
577.5182 2.4E3
591.4969 4.0E3
617.5131 5.2E3
618.5164 2.1E3
END IONS
BEGIN IONS
FEATURE_ID=332
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CHARGE=1+
MSLEVEL=2
577.5192 3.0E3
591.4979 2.2E3
617.5123 5.3E3
618.5153 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=333
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CHARGE=1+
MSLEVEL=2
577.5192 3.0E3
591.4979 2.2E3
617.5123 5.3E3
618.5153 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=334
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CHARGE=1+
MSLEVEL=2
91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=335
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CHARGE=1+
MSLEVEL=2
91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=336
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CHARGE=1+
MSLEVEL=2
91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=337
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CHARGE=1+
MSLEVEL=2
91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=338
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CHARGE=1+
MSLEVEL=2
91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=339
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91.5061 1.1E3
279.2317 1.2E3
577.5166 3.6E3
591.4973 3.9E3
617.5129 7.6E3
618.5165 2.6E3
END IONS
BEGIN IONS
FEATURE_ID=340
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279.2317 1.4E3
577.5181 5.1E3
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591.4971 6.8E3
617.5130 1.3E4
618.5161 2.7E3
918.8073 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=341
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279.2317 1.4E3
577.5181 5.1E3
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591.4971 6.8E3
617.5130 1.3E4
618.5161 2.7E3
918.8073 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=342
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279.2317 1.4E3
577.5181 5.1E3
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591.4971 6.8E3
617.5130 1.3E4
618.5161 2.7E3
918.8073 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=343
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279.2317 1.4E3
577.5181 5.1E3
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591.4971 6.8E3
617.5130 1.3E4
618.5161 2.7E3
918.8073 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=344
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279.2317 1.4E3
577.5181 5.1E3
578.5206 1.5E3
591.4971 6.8E3
617.5130 1.3E4
618.5161 2.7E3
918.8073 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=345
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279.2317 1.4E3
577.5181 5.1E3
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617.5130 1.3E4
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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FEATURE_ID=352
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END IONS
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FEATURE_ID=354
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754.4489 6.6E3
755.4519 1.4E3
778.4108 2.1E3
822.4364 2.0E3
826.4102 1.1E3
925.5170 2.6E3
943.5273 1.6E5
944.5302 3.1E4
END IONS
BEGIN IONS
FEATURE_ID=355
PEPMASS=943.5258
SCANS=355
RTINSECONDS=1350.897
CHARGE=1+
MSLEVEL=2
86.0969 4.4E3
91.5082 1.5E3
105.0701 6.1E3
120.0812 2.9E3
140.1434 3.1E3
148.1121 1.4E5
149.1152 3.4E3
173.0919 1.0E3
201.1234 1.5E3
223.1441 1.7E4
231.1125 1.1E3
272.1596 1.6E3
294.1809 2.3E4
303.1699 2.7E4
304.1734 1.3E3
330.1809 4.5E3
344.1963 7.0E3
347.1921 3.8E3
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362.2069 4.0E3
393.2489 3.5E3
419.2289 5.9E3
422.2433 3.5E3
433.2811 1.6E3
443.2655 3.3E3
450.2383 3.8E4
451.2422 4.4E3
461.2763 2.7E3
494.2604 1.0E4
494.2963 5.6E3
507.2594 5.7E3
514.3018 2.8E3
523.2921 1.8E3
532.3119 4.7E3
533.2750 4.1E4
534.2783 4.1E3
551.2856 3.5E4
552.2899 3.8E3
604.3488 1.5E3
606.3276 4.1E3
607.3439 1.9E4
608.3478 2.8E3
616.3542 1.7E3
632.3434 9.0E4
633.3455 1.1E4
641.3643 4.8E3
650.3541 2.3E4
651.3564 2.8E3
703.3826 2.4E3
721.3914 1.3E4
722.3964 1.1E3
754.4484 6.8E3
778.4144 2.0E3
822.4377 1.1E3
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851.3484 1.1E3
925.5173 2.7E3
942.4593 4.3E3
943.5279 1.8E5
944.5311 3.9E4
END IONS
BEGIN IONS
FEATURE_ID=356
PEPMASS=943.5264
SCANS=356
RTINSECONDS=1368.296
CHARGE=1+
MSLEVEL=2
86.0969 4.4E3
91.5082 1.5E3
105.0701 6.1E3
120.0812 2.9E3
140.1434 3.1E3
148.1121 1.4E5
149.1152 3.4E3
173.0919 1.0E3
201.1234 1.5E3
223.1441 1.7E4
231.1125 1.1E3
272.1596 1.6E3
294.1809 2.3E4
303.1699 2.7E4
304.1734 1.3E3
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362.2069 4.0E3
393.2489 3.5E3
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433.2811 1.6E3
443.2655 3.3E3
450.2383 3.8E4
451.2422 4.4E3
461.2763 2.7E3
494.2604 1.0E4
494.2963 5.6E3
507.2594 5.7E3
514.3018 2.8E3
523.2921 1.8E3
532.3119 4.7E3
533.2750 4.1E4
534.2783 4.1E3
551.2856 3.5E4
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604.3488 1.5E3
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607.3439 1.9E4
608.3478 2.8E3
616.3542 1.7E3
632.3434 9.0E4
633.3455 1.1E4
641.3643 4.8E3
650.3541 2.3E4
651.3564 2.8E3
703.3826 2.4E3
721.3914 1.3E4
722.3964 1.1E3
754.4484 6.8E3
778.4144 2.0E3
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851.3484 1.1E3
925.5173 2.7E3
942.4593 4.3E3
943.5279 1.8E5
944.5311 3.9E4
END IONS
BEGIN IONS
FEATURE_ID=357
PEPMASS=943.5286
SCANS=357
RTINSECONDS=1263.57
CHARGE=1+
MSLEVEL=2
86.0968 6.4E3
105.0701 4.4E3
120.0809 2.8E3
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148.1120 9.1E4
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194.1287 1.6E3
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223.1440 1.0E4
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294.1807 1.4E4
303.1698 3.1E4
304.1729 2.7E3
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347.1913 3.2E3
348.1917 1.4E3
362.2072 2.1E3
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401.2175 1.5E3
410.2389 2.5E3
419.2283 5.2E3
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450.2380 2.8E4
451.2413 3.1E3
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494.2979 3.3E3
507.2586 3.4E3
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532.3113 3.1E3
533.2747 3.5E4
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552.2885 3.2E3
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607.3440 1.2E4
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651.3579 1.8E3
703.3796 3.2E3
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721.3906 8.4E3
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754.4290 1.5E4
778.4124 1.6E3
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924.4974 1.4E3
925.5024 2.1E3
942.5068 3.0E4
943.5270 1.1E5
944.5313 2.3E4
END IONS
BEGIN IONS
FEATURE_ID=358
PEPMASS=943.5282
SCANS=358
RTINSECONDS=1267.727
CHARGE=1+
MSLEVEL=2
86.0968 6.4E3
105.0701 4.4E3
120.0809 2.8E3
122.0812 1.7E3
148.1120 9.1E4
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925.5024 2.1E3
942.5068 3.0E4
943.5270 1.1E5
944.5313 2.3E4
END IONS
BEGIN IONS
FEATURE_ID=359
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SCANS=359
RTINSECONDS=1275.436
CHARGE=1+
MSLEVEL=2
86.0967 3.7E3
105.0700 2.6E3
120.0809 1.9E3
122.0813 1.5E3
148.1120 6.1E4
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514.3022 1.4E3
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633.3440 6.2E3
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651.3561 1.2E3
703.3804 1.5E3
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754.4489 6.6E3
755.4519 1.4E3
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925.5170 2.6E3
943.5273 1.6E5
944.5302 3.1E4
END IONS
BEGIN IONS
FEATURE_ID=360
PEPMASS=943.5284
SCANS=360
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CHARGE=1+
MSLEVEL=2
86.0967 3.7E3
105.0700 2.6E3
120.0809 1.9E3
122.0813 1.5E3
148.1120 6.1E4
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330.1808 2.2E3
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362.2066 2.5E3
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925.5170 2.6E3
943.5273 1.6E5
944.5302 3.1E4
END IONS
BEGIN IONS
FEATURE_ID=361
PEPMASS=943.5280
SCANS=361
RTINSECONDS=1358.655
CHARGE=1+
MSLEVEL=2
86.0969 4.4E3
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173.0919 1.0E3
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393.2489 3.5E3
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433.2811 1.6E3
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451.2422 4.4E3
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507.2594 5.7E3
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533.2750 4.1E4
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650.3541 2.3E4
651.3564 2.8E3
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754.4484 6.8E3
778.4144 2.0E3
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851.3484 1.1E3
925.5173 2.7E3
942.4593 4.3E3
943.5279 1.8E5
944.5311 3.9E4
END IONS
BEGIN IONS
FEATURE_ID=362
PEPMASS=953.5335
SCANS=362
RTINSECONDS=1035.87
CHARGE=1+
MSLEVEL=2
86.0968 1.4E3
158.1176 2.1E3
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362.2071 1.1E3
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450.2379 1.3E4
451.2411 1.1E3
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514.3026 1.1E3
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533.2750 1.7E4
534.2788 1.5E3
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606.3273 1.4E3
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632.3431 3.1E4
633.3453 4.1E3
650.3539 5.4E3
651.3713 2.9E3
721.3920 4.0E3
764.4545 6.1E3
953.5336 1.0E4
954.5386 1.8E3
END IONS
BEGIN IONS
FEATURE_ID=363
PEPMASS=953.5325
SCANS=363
RTINSECONDS=1047.564
CHARGE=1+
MSLEVEL=2
86.0968 1.4E3
158.1176 2.1E3
233.1495 1.7E3
303.1695 8.8E3
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330.1811 1.5E3
344.1958 2.2E3
362.2071 1.1E3
403.2547 3.2E3
419.2286 2.9E3
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450.2379 1.3E4
451.2411 1.1E3
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514.3026 1.1E3
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533.2750 1.7E4
534.2788 1.5E3
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632.3431 3.1E4
633.3453 4.1E3
650.3539 5.4E3
651.3713 2.9E3
721.3920 4.0E3
764.4545 6.1E3
953.5336 1.0E4
954.5386 1.8E3
END IONS
BEGIN IONS
FEATURE_ID=364
PEPMASS=953.5338
SCANS=364
RTINSECONDS=1061.353
CHARGE=1+
MSLEVEL=2
86.0965 3.7E3
120.0808 3.7E3
158.1175 6.9E3
173.0917 1.2E3
201.1231 2.2E3
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261.1592 1.1E3
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330.1811 2.9E3
344.1961 8.9E3
347.1915 3.7E3
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362.2070 2.8E3
391.2333 1.1E3
403.2546 7.1E3
419.2281 6.1E3
422.2434 2.9E3
443.2648 4.3E3
450.2381 4.2E4
451.2418 4.2E3
461.2752 2.8E3
494.2603 6.8E3
504.3018 9.8E3
507.2596 7.5E3
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514.3018 2.6E3
523.2905 2.1E3
532.3116 5.5E3
533.2750 5.3E4
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551.2855 3.2E4
552.2886 3.8E3
606.3272 4.6E3
607.3444 1.2E4
608.3478 1.3E3
632.3434 9.1E4
633.3456 9.3E3
650.3542 1.6E4
651.3722 7.4E3
703.3806 2.3E3
721.3907 1.1E4
722.3939 1.1E3
764.4544 1.2E4
765.4573 1.9E3
778.4133 1.3E3
822.4406 1.2E3
907.5253 3.1E3
953.5331 2.6E4
954.5362 5.0E3
END IONS
BEGIN IONS
FEATURE_ID=365
PEPMASS=953.5350
SCANS=365
RTINSECONDS=1075.297
CHARGE=1+
MSLEVEL=2
86.0965 4.2E3
91.5082 1.1E3
120.0804 2.7E3
158.1175 7.3E3
201.1237 2.3E3
233.1492 6.9E3
246.1438 1.7E3
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272.1603 2.0E3
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304.1863 3.2E4
305.1890 1.4E3
330.1805 4.8E3
344.1960 9.4E3
347.1917 3.2E3
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362.2064 4.2E3
401.2173 1.2E3
403.2546 8.7E3
419.2286 6.9E3
422.2430 3.3E3
433.2799 1.2E3
443.2645 4.2E3
450.2380 4.1E4
451.2414 3.8E3
461.2751 3.7E3
494.2604 7.3E3
504.3016 1.0E4
507.2598 7.1E3
514.3019 2.7E3
523.2905 2.5E3
532.3121 6.7E3
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632.3433 1.0E5
633.3450 1.2E4
650.3539 2.2E4
651.3718 8.8E3
652.3732 1.6E3
703.3818 2.1E3
721.3909 1.5E4
722.3946 1.7E3
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765.4565 1.7E3
778.4124 1.8E3
822.4371 1.9E3
907.5282 5.4E3
935.5253 1.7E3
953.5331 4.9E4
954.5358 8.4E3
END IONS
BEGIN IONS
FEATURE_ID=366
PEPMASS=953.5331
SCANS=366
RTINSECONDS=1085.239
CHARGE=1+
MSLEVEL=2
86.0965 4.2E3
91.5082 1.1E3
120.0804 2.7E3
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246.1438 1.7E3
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272.1603 2.0E3
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362.2064 4.2E3
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422.2430 3.3E3
433.2799 1.2E3
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450.2380 4.1E4
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507.2598 7.1E3
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523.2905 2.5E3
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604.3489 1.3E3
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632.3433 1.0E5
633.3450 1.2E4
650.3539 2.2E4
651.3718 8.8E3
652.3732 1.6E3
703.3818 2.1E3
721.3909 1.5E4
722.3946 1.7E3
764.4540 1.6E4
765.4565 1.7E3
778.4124 1.8E3
822.4371 1.9E3
907.5282 5.4E3
935.5253 1.7E3
953.5331 4.9E4
954.5358 8.4E3
END IONS
BEGIN IONS
FEATURE_ID=367
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SCANS=367
RTINSECONDS=1471.205
CHARGE=1+
MSLEVEL=2
86.0968 2.4E3
104.0709 2.2E3
120.0808 1.5E3
122.0812 2.6E4
218.1174 1.3E3
317.1856 1.0E3
330.1808 3.2E3
331.2011 2.0E4
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814.4487 1.1E3
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832.4601 6.8E3
END IONS
BEGIN IONS
FEATURE_ID=368
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148.1121 1.5E3
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END IONS
BEGIN IONS
FEATURE_ID=369
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=375
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END IONS
BEGIN IONS
FEATURE_ID=376
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END IONS
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953.6348 2.1E3
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963.6178 3.2E3
980.6263 8.2E4
981.6299 1.5E4
END IONS
BEGIN IONS
FEATURE_ID=379
PEPMASS=980.6284
SCANS=379
RTINSECONDS=2006.253
CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=380
PEPMASS=980.6626
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END IONS
BEGIN IONS
FEATURE_ID=381
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=383
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991.6505 3.8E4
END IONS
BEGIN IONS
FEATURE_ID=384
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967.6495 1.4E4
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994.6424 6.1E5
995.6455 1.4E5
END IONS
BEGIN IONS
FEATURE_ID=385
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CHARGE=1+
MSLEVEL=2
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1004.6632 3.2E4
1005.6673 8.2E3
END IONS
BEGIN IONS
FEATURE_ID=386
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END IONS
BEGIN IONS
FEATURE_ID=387
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END IONS
BEGIN IONS
FEATURE_ID=388
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END IONS
BEGIN IONS
FEATURE_ID=389
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END IONS
BEGIN IONS
FEATURE_ID=390
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END IONS
BEGIN IONS
FEATURE_ID=391
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=393
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END IONS
BEGIN IONS
FEATURE_ID=394
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END IONS
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1021.6610 1.9E5
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=398
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BEGIN IONS
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END IONS
BEGIN IONS
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1051.5663 4.6E3
1052.5596 1.5E3
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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1024.6525 1.2E5
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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328.1870 1.2E3
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=410
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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1037.6925 3.2E5
END IONS
BEGIN IONS
FEATURE_ID=418
PEPMASS=1038.6700
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RTINSECONDS=1612.398
CHARGE=1+
MSLEVEL=2
86.0965 4.4E3
199.1800 1.3E3
227.1753 5.9E3
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245.1855 3.2E3
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1039.6730 3.5E3
END IONS
BEGIN IONS
FEATURE_ID=419
PEPMASS=1038.6674
SCANS=419
RTINSECONDS=2050.131
CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=420
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=422
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1039.6714 6.0E4
1040.6769 9.0E3
END IONS
BEGIN IONS
FEATURE_ID=423
PEPMASS=1039.7039
SCANS=423
RTINSECONDS=2064.382
CHARGE=1+
MSLEVEL=2
86.0965 6.1E3
87.0443 1.9E3
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1040.6283 1.3E3
END IONS
BEGIN IONS
FEATURE_ID=424
PEPMASS=1039.7102
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RTINSECONDS=2086.627
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END IONS
BEGIN IONS
FEATURE_ID=425
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END IONS
BEGIN IONS
FEATURE_ID=426
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END IONS
BEGIN IONS
FEATURE_ID=427
PEPMASS=1040.6309
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END IONS
BEGIN IONS
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BEGIN IONS
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175.1328 1.5E3
233.1745 1.2E3
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BEGIN IONS
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END IONS
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END IONS
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1033.6970 9.8E3
1050.7048 2.4E5
1051.7079 5.5E4
END IONS
BEGIN IONS
FEATURE_ID=441
PEPMASS=1050.7062
SCANS=441
RTINSECONDS=2455.702
CHARGE=1+
MSLEVEL=2
91.5081 1.1E3
342.2024 1.3E3
366.2636 1.4E3
441.2700 4.9E3
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1032.6948 3.9E3
1033.6962 1.3E3
1050.7053 1.9E4
1051.7079 3.9E3
END IONS
BEGIN IONS
FEATURE_ID=442
PEPMASS=1052.5446
SCANS=442
RTINSECONDS=1310.395
CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=443
PEPMASS=1052.6851
SCANS=443
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CHARGE=1+
MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=444
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END IONS
BEGIN IONS
FEATURE_ID=445
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END IONS
BEGIN IONS
FEATURE_ID=446
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1035.6772 2.9E4
1051.6748 1.1E3
1052.6842 5.3E4
1053.6866 1.1E4
END IONS
BEGIN IONS
FEATURE_ID=447
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SCANS=447
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CHARGE=1
MSLEVEL=2
85.0766 1.0E3
86.0968 3.8E3
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1053.6882 4.6E3
END IONS
BEGIN IONS
FEATURE_ID=448
PEPMASS=1053.7208
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END IONS
BEGIN IONS
FEATURE_ID=449
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END IONS
BEGIN IONS
FEATURE_ID=450
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END IONS
BEGIN IONS
FEATURE_ID=451
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END IONS
BEGIN IONS
FEATURE_ID=452
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END IONS
BEGIN IONS
FEATURE_ID=453
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1055.6490 3.2E4
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=463
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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192.1239 1.1E3
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END IONS
BEGIN IONS
FEATURE_ID=472
PEPMASS=1064.7231
SCANS=472
RTINSECONDS=2435.508
CHARGE=1+
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END IONS
BEGIN IONS
FEATURE_ID=473
PEPMASS=1067.7333
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END IONS
BEGIN IONS
FEATURE_ID=474
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BEGIN IONS
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END IONS
BEGIN IONS
FEATURE_ID=476
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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FEATURE_ID=485
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END IONS
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1074.6453 7.5E4
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
FEATURE_ID=504
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END IONS
BEGIN IONS
FEATURE_ID=505
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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85.0764 1.0E3
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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1024.6785 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=534
PEPMASS=1106.7433
SCANS=534
RTINSECONDS=2150.31
CHARGE=1+
MSLEVEL=2
85.0764 1.3E5
86.0843 3.9E3
86.0969 2.7E3
91.5082 2.1E3
117.0911 1.5E3
227.1756 1.8E3
326.2447 1.9E3
328.1871 2.0E3
338.2319 2.2E3
356.2429 1.1E3
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395.2655 1.4E3
423.2592 2.3E3
441.2701 1.5E4
451.3162 3.9E3
455.2852 1.2E3
459.2815 3.0E3
469.3262 5.2E3
508.3497 2.7E3
526.3594 1.6E3
536.3429 2.8E3
546.3896 1.7E3
554.3538 9.3E3
564.3992 6.3E3
572.3648 3.4E3
582.4104 1.5E4
583.4146 2.3E3
584.3539 1.3E3
586.3817 1.3E3
645.4582 1.4E3
663.4684 5.5E3
667.4387 7.6E3
668.4416 1.8E3
679.4282 2.3E3
681.4789 1.4E4
682.4843 2.6E3
685.4487 1.1E5
686.4519 1.4E4
695.4960 1.9E3
697.4371 5.7E3
751.4842 1.4E3
760.4853 1.5E3
776.5520 1.1E3
778.4955 3.8E3
794.5635 3.6E3
796.5058 5.9E3
810.5228 2.9E3
863.5862 3.5E3
864.5648 1.0E3
873.5702 2.2E3
891.5803 9.6E3
892.5812 1.6E3
905.5912 1.1E3
907.6453 1.0E3
909.5901 1.6E4
910.5920 2.9E3
923.6057 4.8E3
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994.6797 1.1E4
995.6812 1.2E3
1004.6638 2.6E4
1005.6670 6.7E3
1022.6740 1.4E5
1023.6771 3.2E4
1024.6798 1.1E3
1105.5966 1.1E3
END IONS
BEGIN IONS
FEATURE_ID=535
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SCANS=535
RTINSECONDS=2172.566
CHARGE=1+
MSLEVEL=2
85.0765 1.2E4
117.0911 2.6E3
441.2702 1.8E3
582.4102 1.9E3
667.4371 2.6E3
681.4775 2.5E3
685.4485 1.7E4
686.4516 2.0E3
796.5038 1.0E3
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891.5766 1.2E3
909.5889 2.3E3
1004.6634 3.6E3
1018.6743 1.5E3
1019.6810 1.1E3
1022.6743 2.6E4
1023.6785 5.6E3
END IONS
BEGIN IONS
FEATURE_ID=536
PEPMASS=1106.7441
SCANS=536
RTINSECONDS=2184.343
CHARGE=1+
MSLEVEL=2
85.0765 1.2E4
117.0911 2.6E3
441.2702 1.8E3
582.4102 1.9E3
667.4371 2.6E3
681.4775 2.5E3
685.4485 1.7E4
686.4516 2.0E3
796.5038 1.0E3
863.5797 1.0E3
891.5766 1.2E3
909.5889 2.3E3
1004.6634 3.6E3
1018.6743 1.5E3
1019.6810 1.1E3
1022.6743 2.6E4
1023.6785 5.6E3
END IONS
BEGIN IONS
FEATURE_ID=537
PEPMASS=1106.7436
SCANS=537
RTINSECONDS=2252.538
CHARGE=1+
MSLEVEL=2
85.0764 1.3E4
441.2691 2.0E3
554.3532 1.2E3
582.4108 2.1E3
667.4386 1.3E3
671.4324 5.8E3
681.4789 1.3E3
685.4482 1.1E4
686.4514 1.9E3
695.4932 1.6E3
697.4383 1.0E3
699.4661 1.0E3
891.5779 1.7E3
909.5917 2.2E3
923.6034 1.4E3
994.6754 1.5E3
1004.6651 5.3E3
1005.6654 1.3E3
1022.6744 2.8E4
1023.6774 7.3E3
1088.6160 3.1E3
1105.6246 1.6E3
1106.6298 5.9E3
1107.6251 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=538
PEPMASS=1106.7435
SCANS=538
RTINSECONDS=2256.947
CHARGE=1+
MSLEVEL=2
85.0764 1.3E4
441.2691 2.0E3
554.3532 1.2E3
582.4108 2.1E3
667.4386 1.3E3
671.4324 5.8E3
681.4789 1.3E3
685.4482 1.1E4
686.4514 1.9E3
695.4932 1.6E3
697.4383 1.0E3
699.4661 1.0E3
891.5779 1.7E3
909.5917 2.2E3
923.6034 1.4E3
994.6754 1.5E3
1004.6651 5.3E3
1005.6654 1.3E3
1022.6744 2.8E4
1023.6774 7.3E3
1088.6160 3.1E3
1105.6246 1.6E3
1106.6298 5.9E3
1107.6251 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=539
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SCANS=539
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CHARGE=1+
MSLEVEL=2
85.0764 1.3E4
441.2691 2.0E3
554.3532 1.2E3
582.4108 2.1E3
667.4386 1.3E3
671.4324 5.8E3
681.4789 1.3E3
685.4482 1.1E4
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697.4383 1.0E3
699.4661 1.0E3
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909.5917 2.2E3
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994.6754 1.5E3
1004.6651 5.3E3
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1088.6160 3.1E3
1105.6246 1.6E3
1106.6298 5.9E3
1107.6251 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=540
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CHARGE=1+
MSLEVEL=2
85.0764 1.3E4
441.2691 2.0E3
554.3532 1.2E3
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667.4386 1.3E3
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681.4789 1.3E3
685.4482 1.1E4
686.4514 1.9E3
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909.5917 2.2E3
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1105.6246 1.6E3
1106.6298 5.9E3
1107.6251 1.5E3
END IONS
BEGIN IONS
FEATURE_ID=541
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CHARGE=1+
MSLEVEL=2
85.0764 6.5E3
91.5082 1.1E3
117.0913 1.1E3
441.2705 1.4E3
554.3551 1.1E3
671.4328 2.3E3
681.4797 1.0E3
685.4486 9.9E3
686.4518 1.4E3
699.4653 1.4E3
891.5803 1.2E3
909.5901 2.1E3
1004.6620 3.1E3
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1074.5975 1.4E3
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1105.6292 4.1E3
1106.6268 1.7E4
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END IONS
BEGIN IONS
FEATURE_ID=542
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SCANS=542
RTINSECONDS=2271.59
CHARGE=1+
MSLEVEL=2
85.0764 6.5E3
91.5082 1.1E3
117.0913 1.1E3
441.2705 1.4E3
554.3551 1.1E3
671.4328 2.3E3
681.4797 1.0E3
685.4486 9.9E3
686.4518 1.4E3
699.4653 1.4E3
891.5803 1.2E3
909.5901 2.1E3
1004.6620 3.1E3
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END IONS
BEGIN IONS
FEATURE_ID=543
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CHARGE=1+
MSLEVEL=2
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87.0921 7.0E3
117.0911 1.5E3
441.2700 1.2E3
455.2866 2.3E3
483.3417 1.4E3
568.3700 1.6E3
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671.4318 2.6E3
685.4483 5.8E3
686.4530 1.1E3
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700.4673 3.6E3
709.5084 2.0E3
711.4532 1.1E3
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937.6216 4.1E3
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1004.6600 1.5E3
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END IONS
BEGIN IONS
FEATURE_ID=544
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CHARGE=1+
MSLEVEL=2
85.0765 4.8E3
87.0921 4.1E3
441.2699 1.6E3
455.2860 1.3E3
465.3323 1.0E3
483.3418 1.2E3
568.3706 2.1E3
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687.4543 1.9E3
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699.4642 2.1E4
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1109.6224 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=545
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MSLEVEL=2
366.2629 1.1E3
441.2701 4.8E3
479.3460 1.2E3
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937.6212 4.4E3
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END IONS
BEGIN IONS
FEATURE_ID=546
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MSLEVEL=2
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86.0717 1.1E3
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797.5082 2.1E3
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863.5840 1.1E4
864.5737 2.2E3
873.5686 2.4E3
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907.6466 1.2E3
909.5895 3.5E4
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911.5940 2.4E3
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924.6092 2.8E3
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1023.6769 9.2E4
1024.6799 1.5E4
1025.6838 6.8E3
END IONS
BEGIN IONS
FEATURE_ID=547
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85.0764 1.1E4
86.0797 1.8E3
86.0842 4.7E3
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88.0872 1.3E3
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356.2425 3.3E3
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686.4517 4.2E4
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760.4856 2.2E3
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776.5533 1.8E3
778.4956 9.4E3
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794.5624 1.1E4
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1007.6735 1.1E3
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END IONS
BEGIN IONS
FEATURE_ID=548
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85.0764 1.6E3
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END IONS
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END IONS
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END IONS
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MSLEVEL=2
85.0764 1.5E4
441.2703 1.5E3
554.3534 1.2E3
578.4155 1.5E3
596.4263 2.9E3
667.4377 1.9E3
677.4833 1.4E3
685.4489 1.5E4
686.4521 2.6E3
695.4927 2.2E3
792.5093 1.2E3
905.5928 1.8E3
923.6061 2.6E3
1008.6923 1.9E3
1018.6782 5.2E3
1019.6810 1.4E3
1022.6682 1.5E3
1036.6895 2.7E4
1037.6921 7.1E3
END IONS
BEGIN IONS
FEATURE_ID=568
PEPMASS=1120.7590
SCANS=568
RTINSECONDS=2288.223
CHARGE=1+
MSLEVEL=2
85.0764 1.5E4
441.2703 1.5E3
554.3534 1.2E3
578.4155 1.5E3
596.4263 2.9E3
667.4377 1.9E3
677.4833 1.4E3
685.4489 1.5E4
686.4521 2.6E3
695.4927 2.2E3
792.5093 1.2E3
905.5928 1.8E3
923.6061 2.6E3
1008.6923 1.9E3
1018.6782 5.2E3
1019.6810 1.4E3
1022.6682 1.5E3
1036.6895 2.7E4
1037.6921 7.1E3
END IONS
BEGIN IONS
FEATURE_ID=569
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SCANS=569
RTINSECONDS=2329.597
CHARGE=1+
MSLEVEL=2
85.0764 2.0E4
91.5080 1.2E3
441.2703 2.8E3
483.3417 1.9E3
554.3541 2.8E3
578.4152 1.2E3
596.4257 3.2E3
667.4375 2.0E3
677.4828 1.0E3
685.4484 2.1E4
686.4514 3.4E3
695.4937 3.0E3
905.5936 1.5E3
923.6053 4.2E3
924.6049 1.2E3
1008.6933 1.8E3
1018.6779 5.4E3
1019.6815 1.7E3
1036.6897 2.8E4
1037.6918 6.8E3
END IONS
BEGIN IONS
FEATURE_ID=570
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SCANS=570
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CHARGE=1
MSLEVEL=2
82.0653 1.9E3
86.0964 1.4E3
97.0761 1.1E3
99.0916 2.5E4
100.0868 3.2E3
101.0709 6.9E3
101.1072 2.7E3
115.0751 1.0E3
117.0908 2.5E3
175.1323 1.4E3
227.1748 1.8E3
229.1178 1.4E3
245.1851 1.3E3
326.2434 1.5E3
328.1862 1.5E3
338.2317 1.4E3
342.2015 1.0E3
360.2121 1.8E3
423.2595 1.5E3
441.2705 1.1E4
442.2723 1.0E3
451.3162 2.6E3
455.2854 1.4E3
459.2800 2.0E3
469.3268 4.7E3
487.3373 1.3E3
508.3496 2.6E3
536.3451 2.4E3
546.3898 1.3E3
554.3538 6.9E3
564.4000 4.9E3
572.3641 2.6E3
582.4101 1.3E4
583.4139 1.5E3
586.3798 1.2E3
645.4576 1.3E3
649.4282 1.0E3
663.4684 5.3E3
667.4389 7.0E3
668.4412 1.1E3
679.4276 2.1E3
681.4793 1.2E4
682.4821 1.7E3
685.4487 8.8E4
686.4526 1.1E4
695.4932 1.2E3
697.4371 4.6E3
751.4868 1.3E3
778.4950 3.4E3
792.5117 1.3E3
794.5616 4.0E3
796.5067 4.2E3
810.5223 1.9E3
863.5835 3.8E3
873.5726 1.3E3
891.5790 7.6E3
905.5952 1.0E3
909.5896 1.4E4
910.5927 1.6E3
923.6069 3.1E3
976.6692 1.0E3
977.6530 1.1E3
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994.6794 7.0E3
995.6821 1.5E3
1004.6632 1.9E4
1005.6672 4.0E3
1022.6744 1.1E5
1023.6774 2.3E4
1024.6823 2.3E3
1036.6920 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=571
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SCANS=571
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CHARGE=1
MSLEVEL=2
82.0653 1.9E3
86.0964 1.4E3
97.0761 1.1E3
99.0916 2.5E4
100.0868 3.2E3
101.0709 6.9E3
101.1072 2.7E3
115.0751 1.0E3
117.0908 2.5E3
175.1323 1.4E3
227.1748 1.8E3
229.1178 1.4E3
245.1851 1.3E3
326.2434 1.5E3
328.1862 1.5E3
338.2317 1.4E3
342.2015 1.0E3
360.2121 1.8E3
423.2595 1.5E3
441.2705 1.1E4
442.2723 1.0E3
451.3162 2.6E3
455.2854 1.4E3
459.2800 2.0E3
469.3268 4.7E3
487.3373 1.3E3
508.3496 2.6E3
536.3451 2.4E3
546.3898 1.3E3
554.3538 6.9E3
564.4000 4.9E3
572.3641 2.6E3
582.4101 1.3E4
583.4139 1.5E3
586.3798 1.2E3
645.4576 1.3E3
649.4282 1.0E3
663.4684 5.3E3
667.4389 7.0E3
668.4412 1.1E3
679.4276 2.1E3
681.4793 1.2E4
682.4821 1.7E3
685.4487 8.8E4
686.4526 1.1E4
695.4932 1.2E3
697.4371 4.6E3
751.4868 1.3E3
778.4950 3.4E3
792.5117 1.3E3
794.5616 4.0E3
796.5067 4.2E3
810.5223 1.9E3
863.5835 3.8E3
873.5726 1.3E3
891.5790 7.6E3
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909.5896 1.4E4
910.5927 1.6E3
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994.6794 7.0E3
995.6821 1.5E3
1004.6632 1.9E4
1005.6672 4.0E3
1022.6744 1.1E5
1023.6774 2.3E4
1024.6823 2.3E3
1036.6920 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=572
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SCANS=572
RTINSECONDS=2148.326
CHARGE=1
MSLEVEL=2
82.0653 1.9E3
86.0964 1.4E3
97.0761 1.1E3
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100.0868 3.2E3
101.0709 6.9E3
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115.0751 1.0E3
117.0908 2.5E3
175.1323 1.4E3
227.1748 1.8E3
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245.1851 1.3E3
326.2434 1.5E3
328.1862 1.5E3
338.2317 1.4E3
342.2015 1.0E3
360.2121 1.8E3
423.2595 1.5E3
441.2705 1.1E4
442.2723 1.0E3
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455.2854 1.4E3
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469.3268 4.7E3
487.3373 1.3E3
508.3496 2.6E3
536.3451 2.4E3
546.3898 1.3E3
554.3538 6.9E3
564.4000 4.9E3
572.3641 2.6E3
582.4101 1.3E4
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586.3798 1.2E3
645.4576 1.3E3
649.4282 1.0E3
663.4684 5.3E3
667.4389 7.0E3
668.4412 1.1E3
679.4276 2.1E3
681.4793 1.2E4
682.4821 1.7E3
685.4487 8.8E4
686.4526 1.1E4
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751.4868 1.3E3
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810.5223 1.9E3
863.5835 3.8E3
873.5726 1.3E3
891.5790 7.6E3
905.5952 1.0E3
909.5896 1.4E4
910.5927 1.6E3
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1004.6632 1.9E4
1005.6672 4.0E3
1022.6744 1.1E5
1023.6774 2.3E4
1024.6823 2.3E3
1036.6920 1.0E3
END IONS
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MSLEVEL=2
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86.0964 3.2E3
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356.2428 2.4E3
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442.2740 3.3E3
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END IONS
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MSLEVEL=2
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87.0442 1.6E3
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356.2428 2.0E3
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395.2641 1.5E3
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442.2738 2.7E3
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469.3264 6.4E3
473.2960 1.1E3
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686.4518 3.1E4
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873.5704 1.5E3
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910.5938 6.0E3
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924.6082 1.5E3
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994.6790 1.2E4
995.6823 4.0E3
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1005.6669 1.2E4
1006.6686 1.3E3
1022.6741 1.4E5
1023.6769 6.1E4
1024.6794 7.5E3
END IONS
BEGIN IONS
FEATURE_ID=575
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MSLEVEL=2
87.0921 7.3E3
89.0601 1.8E3
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103.0867 1.5E3
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177.1120 1.4E3
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342.2019 1.3E3
360.2123 1.2E3
441.2695 2.0E3
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469.3275 2.4E3
564.3995 2.8E3
568.3694 1.7E3
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668.4409 1.0E3
677.4834 1.9E3
681.4530 1.9E3
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685.4485 1.4E4
686.4515 9.4E3
687.4535 1.7E3
695.4935 3.2E3
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877.5995 1.0E3
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1024.6787 3.9E3
1036.6896 2.9E4
1037.6930 7.0E3
1038.6941 1.0E3
END IONS
BEGIN IONS
FEATURE_ID=576
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85.0761 2.7E3
86.0965 1.1E3
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227.1749 1.7E3
326.2428 1.2E3
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360.2115 1.2E3
370.2589 1.1E3
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578.4155 3.3E3
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686.4514 1.2E4
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808.5780 2.2E3
810.5211 2.6E3
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877.6005 2.7E3
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924.6099 2.5E3
937.6215 2.2E3
991.6695 1.0E3
1008.6948 5.0E3
1009.6991 1.1E3
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1024.6768 1.6E3
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1037.6936 2.1E4
1038.6967 4.3E3
1039.6962 2.4E3
END IONS
BEGIN IONS
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85.0765 2.0E3
86.0968 1.7E3
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91.5062 1.2E3
227.1754 1.3E3
328.1858 1.0E3
360.2128 1.2E3
423.2603 1.2E3
441.2705 6.6E3
459.2817 1.2E3
465.3329 1.8E3
483.3424 2.3E3
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536.3444 1.8E3
554.3542 3.6E3
572.3656 1.4E3
578.4149 3.2E3
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677.4852 2.3E3
685.4485 4.5E4
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792.5092 2.3E3
808.5784 1.8E3
810.5217 1.9E3
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877.5989 1.2E3
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1008.6933 3.5E3
1018.6796 1.0E4
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1036.6896 6.1E4
1037.6930 1.7E4
1038.6965 3.6E3
1039.6985 1.4E3
1050.7075 2.8E3
END IONS
BEGIN IONS
FEATURE_ID=578
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MSLEVEL=2
87.0921 1.3E3
328.1864 1.0E3
360.2129 1.4E3
366.2636 1.3E3
441.2702 6.7E3
459.2814 1.0E3
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497.3575 2.5E3
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592.4312 1.4E3
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806.5262 2.0E3
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891.6147 1.2E3
905.5943 1.5E3
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937.6213 6.9E3
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951.6354 1.2E3
1018.6801 3.0E3
1022.7115 3.6E3
1032.6943 7.3E3
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1037.6941 2.1E3
1038.6946 1.0E3
1050.7052 4.0E4
1051.7090 1.1E4
END IONS
BEGIN IONS
FEATURE_ID=579
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CHARGE=1+
MSLEVEL=2
95.0608 1.0E3
111.0919 1.2E5
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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1038.6949 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=595
PEPMASS=1147.7712
SCANS=595
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CHARGE=1+
MSLEVEL=2
110.0714 1.4E3
111.0919 1.1E5
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924.6080 1.1E3
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1008.6937 1.7E3
1018.6800 4.8E3
1019.6815 2.0E3
1036.6898 3.0E4
1037.6926 1.0E4
1038.6949 1.6E3
END IONS
BEGIN IONS
FEATURE_ID=596
PEPMASS=1149.7855
SCANS=596
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CHARGE=1+
MSLEVEL=2
85.0764 5.6E4
109.0764 1.4E3
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125.1074 2.0E3
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1024.6799 1.2E4
END IONS
BEGIN IONS
FEATURE_ID=597
PEPMASS=1149.7855
SCANS=597
RTINSECONDS=2146.153
CHARGE=1+
MSLEVEL=2
85.0764 3.6E4
91.5081 1.6E3
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1006.6694 1.3E3
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1024.6803 7.7E3
END IONS
BEGIN IONS
FEATURE_ID=598
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SCANS=598
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MSLEVEL=2
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END IONS
BEGIN IONS
FEATURE_ID=599
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SCANS=599
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111.0917 1.3E3
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366.2631 1.3E3
384.2746 1.3E3
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END IONS
BEGIN IONS
FEATURE_ID=600
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END IONS
BEGIN IONS
FEATURE_ID=601
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END IONS
BEGIN IONS
FEATURE_ID=602
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SCANS=602
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87.0921 2.5E3
441.2705 4.6E3
511.3736 1.7E3
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606.4489 2.0E3
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1065.7242 9.6E3
END IONS
BEGIN IONS
FEATURE_ID=603
PEPMASS=1151.7909
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87.0921 2.5E3
441.2705 4.6E3
511.3736 1.7E3
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572.3637 1.5E3
606.4489 2.0E3
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END IONS
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END IONS
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END IONS
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END IONS
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85.0764 1.3E3
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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91.5060 1.1E3
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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942.8076 1.8E3
991.4556 1.7E3
1166.2458 2.0E3
1319.7961 2.1E3
1379.6674 2.2E3
1616.5793 2.0E3
1799.3087 2.3E3
2275.2949 2.4E3
2340.7759 2.1E3
2373.9438 2.2E3
2434.0242 2.0E3
END IONS
BEGIN IONS
FEATURE_ID=625
PEPMASS=1260.1139
SCANS=625
RTINSECONDS=1146.927
CHARGE=2+
MSLEVEL=2
173.0918 1.6E3
183.1123 1.5E3
190.0855 1.1E3
208.9369 1.0E3
231.1125 7.5E3
232.1159 1.1E3
233.1644 3.3E3
254.1492 1.3E3
261.1591 3.0E3
272.1599 8.5E3
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327.2025 1.7E3
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331.1838 1.6E3
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374.2106 3.0E3
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840.3965 1.4E3
840.8963 1.2E3
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864.3160 6.9E3
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878.3611 4.7E4
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1305.6334 1.4E3
1612.2318 1.3E3
1797.8615 1.3E3
1913.9965 1.4E3
2075.0413 1.3E3
2076.5461 1.4E3
2380.7603 1.3E3
END IONS
BEGIN IONS
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PEPMASS=1384.7794
SCANS=626
RTINSECONDS=1329.543
CHARGE=1+
MSLEVEL=2
98.0603 2.8E3
104.6670 1.9E3
105.0701 4.8E3
108.0810 2.0E3
110.0605 4.0E3
119.0855 8.3E3
120.0808 1.6E4
121.0648 3.6E3
121.1012 3.0E3
122.0602 1.7E4
126.0910 2.2E3
131.0854 6.6E3
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133.1010 1.0E4
135.0443 1.5E3
136.0756 2.3E3
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139.6171 1.6E3
140.0706 1.8E3
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150.0912 2.0E3
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1327.3979 2.4E3
END IONS
nf_output/clustering/spectra_filtered.mgf 0000644 0000000 0000000 00001652762 14677277124 020034 0 ustar root root BEGIN IONS
SCANS=1
PEPMASS=601.3337
CHARGE=1
COLLISION_ENERGY=0.0
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574.3413 5300.0
END IONS
BEGIN IONS
SCANS=2
PEPMASS=603.3398
CHARGE=1
COLLISION_ENERGY=0.0
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286.1769 3400.0
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559.3498 3500.0
END IONS
BEGIN IONS
SCANS=3
PEPMASS=613.3463
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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577.3261 2300.0
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=423
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=424
PEPMASS=1039.7102
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END IONS
BEGIN IONS
SCANS=425
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END IONS
BEGIN IONS
SCANS=426
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END IONS
BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=625
PEPMASS=1260.1139
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END IONS
BEGIN IONS
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PEPMASS=1384.7794
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COLLISION_ENERGY=0.0
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END IONS
nf_output/clustering/tall_raw_data.tsv 0000644 0000000 0000000 00000235522 14677277122 017342 0 ustar root root row ID filename area raw_data row m/z row retention time
1 Bianco1_MeOH_CE.raw 0.0 0 601.333740234375 20.535698
2 Bianco1_MeOH_CE.raw 0.0 0 603.33984375 21.482679
3 Bianco1_MeOH_CE.raw 0.0 0 613.3463134765625 17.786337
4 Bianco1_MeOH_CE.raw 0.0 0 613.3477478027344 17.955804
5 Bianco1_MeOH_CE.raw 0.0 0 614.3180541992188 21.353401
6 Bianco1_MeOH_CE.raw 0.0 0 614.46240234375 28.352775
7 Bianco1_MeOH_CE.raw 0.0 0 614.46142578125 34.37290599999999
8 Bianco1_MeOH_CE.raw 0.0 0 614.4837036132812 32.775924
9 Bianco1_MeOH_CE.raw 0.0 0 615.3481140136719 16.6745
10 Bianco1_MeOH_CE.raw 0.0 0 615.3495483398438 21.999558
11 Bianco1_MeOH_CE.raw 0.0 0 619.343994140625 20.146169
12 Bianco1_MeOH_CE.raw 0.0 0 620.4368286132812 27.504062
13 Bianco1_MeOH_CE.raw 0.0 0 621.3402099609375 13.88492
14 Bianco1_MeOH_CE.raw 0.0 0 622.3236694335938 15.132617
15 Bianco1_MeOH_CE.raw 0.0 0 627.3500366210938 14.832448
16 Bianco1_MeOH_CE.raw 0.0 0 627.3475952148438 17.010981
17 Bianco1_MeOH_CE.raw 0.0 0 628.4771728515625 19.019706
18 Bianco1_MeOH_CE.raw 0.0 0 628.4773864746094 21.808095
19 Bianco1_MeOH_CE.raw 0.0 0 628.4779968261719 28.191116
20 Bianco1_MeOH_CE.raw 0.0 0 628.4794311523438 34.847428
21 Bianco1_MeOH_CE.raw 0.0 0 628.478515625 34.933116
22 Bianco1_MeOH_CE.raw 0.0 0 628.4786987304688 35.038309
23 Bianco1_MeOH_CE.raw 0.0 0 628.4995727539062 24.358185
24 Bianco1_MeOH_CE.raw 0.0 0 628.4990234375 33.833636
25 Bianco1_MeOH_CE.raw 0.0 0 628.4995727539062 34.709818
26 Bianco1_MeOH_CE.raw 0.0 0 629.3656005859375 23.285019
27 Bianco1_MeOH_CE.raw 0.0 0 632.3187866210938 21.999558
28 Bianco1_MeOH_CE.raw 0.0 0 632.3423461914062 17.42758
29 Bianco1_MeOH_CE.raw 0.0 0 632.3428344726562 17.721595
30 Bianco1_MeOH_CE.raw 0.0 0 632.3435668945312 18.022401
31 Bianco1_MeOH_CE.raw 0.0 0 632.3430786132812 18.45238
32 Bianco1_MeOH_CE.raw 0.0 0 632.3439331054688 21.967764
33 Bianco1_MeOH_CE.raw 0.0 0 633.3610229492188 14.33157
34 Bianco1_MeOH_CE.raw 0.0 0 633.3604736328125 15.645073
35 Bianco1_MeOH_CE.raw 0.0 0 633.3598022460938 16.490684
36 Bianco1_MeOH_CE.raw 0.0 0 633.360107421875 19.147238
37 Bianco1_MeOH_CE.raw 0.0 0 633.3608703613281 19.985619
38 Bianco1_MeOH_CE.raw 0.0 0 633.4536743164062 24.358185
39 Bianco1_MeOH_CE.raw 0.0 0 634.3929443359375 11.936075
40 Bianco1_MeOH_CE.raw 0.0 0 634.39306640625 12.294409
41 Bianco1_MeOH_CE.raw 0.0 0 634.4522094726562 29.785324
42 Bianco1_MeOH_CE.raw 0.0 0 636.3388671875 14.909345
43 Bianco1_MeOH_CE.raw 0.0 0 636.339111328125 14.957069
44 Bianco1_MeOH_CE.raw 0.0 0 636.3392333984375 14.974899
45 Bianco1_MeOH_CE.raw 0.0 0 636.3392944335938 15.006099
46 Bianco1_MeOH_CE.raw 0.0 0 636.4234008789062 32.250644
47 Bianco1_MeOH_CE.raw 0.0 0 637.3299560546875 17.080544
48 Bianco1_MeOH_CE.raw 0.0 0 637.329833984375 18.790103
49 Bianco1_MeOH_CE.raw 0.0 0 640.4774780273438 21.711107
50 Bianco1_MeOH_CE.raw 0.0 0 640.4779663085938 28.320342
51 Bianco1_MeOH_CE.raw 0.0 0 646.3599548339844 23.253204
52 Bianco1_MeOH_CE.raw 0.0 0 647.3407592773438 24.262385
53 Bianco1_MeOH_CE.raw 0.0 0 647.3753051757812 15.96097
54 Bianco1_MeOH_CE.raw 0.0 0 650.3538818359375 17.721595
55 Bianco1_MeOH_CE.raw 0.0 0 650.3542785644531 21.999558
56 Bianco1_MeOH_CE.raw 0.0 0 651.3719482421875 13.008585
57 Bianco1_MeOH_CE.raw 0.0 0 651.3712158203125 15.274545
58 Bianco1_MeOH_CE.raw 0.0 0 652.4122009277344 10.915696
59 Bianco1_MeOH_CE.raw 0.0 0 652.404052734375 11.041438
60 Bianco1_MeOH_CE.raw 0.0 0 654.49365234375 28.320342
61 Bianco1_MeOH_CE.raw 0.0 0 655.3815307617188 25.075065
62 Bianco1_MeOH_CE.raw 0.0 0 657.3597717285156 17.851845
63 Bianco1_MeOH_CE.raw 0.0 0 657.3592529296875 18.388669
64 Bianco1_MeOH_CE.raw 0.0 0 657.3589477539062 19.019706
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nf_output/SUMNER.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 014124 0 ustar root root
nf_output/GNPS-SELLECKCHEM-FDA-PART1.mgf.tsv 0000644 0000000 0000000 00000000001 14677277112 016613 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277112 020267 0 ustar root root
nf_output/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14677277106 017215 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277114 022127 0 ustar root root
nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 017640 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 016044 0 ustar root root
nf_output/BILELIB19.mgf.tsv 0000644 0000000 0000000 00000000001 14677277116 014332 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14677277116 015667 0 ustar root root
nf_output/GNPS-EMBL-MCF.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 015002 0 ustar root root
nf_output/CMMC-REFRAME-POSITIVE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 017253 0 ustar root root
nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14677277121 017124 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION2.mgf.tsv 0000644 0000000 0000000 00000000001 14677277112 017107 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277120 022164 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14677277113 020330 0 ustar root root
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488 1076.5916748046875 35.23305
489 1076.593994140625 35.955449
490 1076.59423828125 36.070533
491 1079.7319946289062 35.335024
492 1079.73291015625 35.70234
493 1081.751953125 40.213448
494 1081.7506103515625 40.288975
495 1081.75146484375 40.30234600000001
496 1081.7507934570312 40.311261
497 1081.7493896484375 40.433363
498 1081.749267578125 40.442278
499 1081.7491455078125 40.893624
500 1081.7513427734375 40.999616
501 1082.5672607421875 15.662902
502 1082.5663452148438 15.892604
503 1082.5660400390625 15.910433
504 1082.5658569335938 15.94663
505 1082.565673828125 15.956512
506 1082.566650390625 16.380422
507 1090.60888671875 35.989198
508 1090.608642578125 36.371927
509 1090.610107421875 37.075523
510 1090.6098022460938 37.961594
511 1090.6099853515625 38.806031
512 1092.6226806640625 32.678652
513 1092.7296142578125 35.140472
514 1092.7266845703125 35.302085
515 1092.72900390625 37.143022
516 1093.59130859375 18.45238
517 1093.7470703125 36.774337
518 1094.74560546875 36.496046
519 1095.7659301757812 35.335024
520 1095.7647094726562 35.70234
521 1095.7603759765625 37.041993
522 1095.767578125 39.912799
523 1095.76708984375 40.013806
524 1095.7677001953125 40.1068
525 1095.7674560546875 40.30234600000001
526 1095.7667236328125 40.311261
527 1095.7664794921875 40.32909
528 1095.7670288085938 40.338004
529 1095.7642822265625 40.515994
530 1099.7060546875 34.777114
531 1100.578125 14.801855
532 1100.578369140625 15.001642
533 1106.742919921875 35.502703
534 1106.7432861328125 35.838498
535 1106.7447509765625 36.209429
536 1106.744140625 36.405715
537 1106.7435913085938 37.542308
538 1106.7435302734375 37.615778
539 1106.74658203125 37.718698
540 1106.7432861328125 37.744252
541 1106.7435302734375 37.8172
542 1106.743408203125 37.859838
543 1108.760498046875 37.372997000000005
544 1108.7590942382812 37.697967
545 1108.7608032226562 38.40598
546 1109.744140625 35.038309
547 1109.7423095703125 35.70234
548 1109.7422485351562 37.514461
549 1109.779541015625 36.774337
550 1109.7794189453125 38.574359
551 1109.7813110351562 38.806031
552 1109.7828369140625 39.525475
553 1115.6988525390625 32.710748
554 1118.6412353515625 40.489538
555 1118.6412963867188 40.618541
556 1120.759521484375 36.405715
557 1120.7584228515625 36.589956
558 1120.7607421875 37.075523
559 1120.7589111328125 37.187982
560 1120.7598876953125 37.542308
561 1120.7601318359375 37.615778
562 1120.7601318359375 37.859838
563 1120.760498046875 37.885787
564 1120.7593994140625 37.930906
565 1120.7601318359375 37.985873
566 1120.759521484375 38.042433
567 1120.7601318359375 38.088184
568 1120.759033203125 38.13705
569 1120.759765625 38.826618
570 1121.766357421875 35.769225
571 1121.779296875 35.735811
572 1121.7774047851562 35.805441
573 1122.7318115234375 35.265972
574 1122.7316284179688 35.70234
575 1123.75537109375 35.989198
576 1123.7586669921875 36.841138
577 1123.7589111328125 37.926449
578 1123.80078125 38.40598
579 1133.7542724609375 35.769225
580 1134.7753295898438 37.328839
581 1134.7747802734375 38.40598
582 1135.78662109375 38.530636
583 1135.7953491210938 38.722706
584 1135.79541015625 38.94687
585 1135.7964477539062 38.98091
586 1136.746337890625 36.807444
587 1137.7733764648438 37.314379
588 1137.7747802734375 37.537851
589 1137.7744140625 37.673345
590 1137.7744140625 39.263323
591 1138.7344970703125 33.931451
592 1138.7332153320312 34.336815
593 1147.7706298828125 35.769225
594 1147.770751953125 36.405715
595 1147.771240234375 36.589956
596 1149.7854614257812 35.265972
597 1149.7855224609375 35.769225
598 1149.8129272460938 37.673345
599 1149.8114624023438 38.40598
600 1149.86962890625 23.380564
601 1150.768310546875 38.40598
602 1151.7904052734375 40.826471
603 1151.7908935546875 40.856355
604 1152.748291015625 35.265972
605 1161.7850952148438 36.740811
606 1161.7864379882812 37.293978
607 1161.786376953125 38.27225
608 1163.80224609375 36.589956
609 1166.7640991210938 35.955449
610 1166.7703857421875 36.296498
611 1166.7637939453125 36.774337
612 1166.763671875 37.314379
613 1166.7642822265625 38.686023
614 1166.7648315429688 38.98091
615 1175.802001953125 38.338931
616 1180.7802734375 37.293978
617 1180.780029296875 37.673345
618 1180.779541015625 38.40598
619 1188.7950439453125 36.589956
620 1202.8104248046875 38.338931
621 1225.114501953125 22.063146
622 1233.0980224609375 22.094941
623 1234.102294921875 22.031353
624 1252.12939453125 19.115444
625 1260.1138916015625 19.115444
626 1384.7793579101562 22.159058
nf_output/networking/network.graphml 0000644 0000000 0000000 00002417603 14677304070 017060 0 ustar root root
601.3337
20.54
20.54
0
7
1082.5657
15.96
15.96
0
21
1067.7328
35.77
35.77
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
815.2141
16.18
16.18
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1149.8115
38.41
38.41
0
4
943.5284
21.45
21.45
0
25
815.2134
16.35
16.35
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
634.3931
12.29
12.29
0
85
val-leu-pro-val-pro
N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1
InChI=1S/C31H53N7O8/c1-16(2)15-20(35-28(42)24(33)17(3)4)29(43)37-13-7-10-22(37)27(41)36-25(18(5)6)30(44)38-14-8-9-21(38)26(40)34-19(31(45)46)11-12-23(32)39/h16-22,24-25H,7-15,33H2,1-6H3,(H2,32,39)(H,34,40)(H,35,42)(H,36,41)(H,45,46)/t19-,20-,21?,22-,24-,25-/m0/s1
943.528
22.64
22.64
0
25
615.3481
16.67
16.67
0
74
1050.6699
31.29
31.29
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
628.478
28.19
28.19
0
55
DGTSA(14:0/16:0); [M+H]+ C40H78N1O7
nan
nan
836.4543
19.99
19.99
0
11
1040.6323
34.85
34.85
0
4
748.4024
24.52
24.52
0
72
918.8131
39.29
39.29
0
16
659.2703
17.36
17.36
0
92
1039.7039
34.41
34.41
0
2
1147.7706
35.77
35.77
0
36
1166.7638
36.77
36.77
0
15
821.4307
19.15
19.15
0
11
808.4232
18.32
18.32
0
11
1123.7587
36.84
36.84
0
4
741.1942
16.32
16.32
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
788.4541
18.58
18.58
0
11
1121.7774
35.81
35.81
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
718.5381
31.2
31.2
0
1
PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
1079.7329
35.7
35.7
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
899.524
18.72
18.72
0
11
682.4888
28.19
28.19
0
55
DGTSA(14:0/16:0); [M+H]+ C40H78N1O7
nan
nan
1108.7608
38.41
38.41
0
4
636.3392
14.97
14.97
0
40
CHEMBL4950191
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1
InChI=1S/C19H27N3O3/c23-18(21-9-5-2-6-10-21)17(15-16-7-3-1-4-8-16)20-19(24)22-11-13-25-14-12-22/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,24)/t17-/m0/s1
1018.6808
38.72
38.72
0
41
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1081.7515
40.3
40.3
0
4
1188.795
36.59
36.59
0
36
815.2148
39.0
39.0
0
47
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1137.7744
39.26
39.26
0
4
820.4237
19.5
19.5
0
11
826.4338
17.05
17.05
0
11
1109.7441
35.04
35.04
0
4
741.1954
14.9
14.9
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1180.7803
37.29
37.29
0
15
1161.7864
37.29
37.29
0
36
841.4117
19.15
19.15
0
54
959.5232
19.95
19.95
0
25
1122.7316
35.7
35.7
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1115.6989
32.71
32.71
0
64
1069.7126
33.93
33.93
0
4
780.4281
22.45
22.45
0
72
918.8138
38.99
38.99
0
9
842.4042
20.5
20.5
0
93
1050.7062
40.93
40.93
0
30
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
741.1951
14.75
14.75
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1038.6672
34.44
34.44
0
2
1081.7508
40.31
40.31
0
4
865.4814
20.7
20.7
0
11
628.4794
34.85
34.85
0
45
Spectral Match to Decaethylene glycol from NIST14
nan
nan
815.2144
16.13
16.13
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
780.4282
19.47
19.47
0
42
1120.7598
38.83
38.83
0
17
1090.6089
35.99
35.99
0
10
865.4444
18.72
18.72
0
11
815.2141
16.14
16.14
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1053.7208
34.97
34.97
0
4
741.1955
16.22
16.22
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
741.1947
16.61
16.61
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
627.35
14.83
14.83
0
12
5-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
COc1cccc2cc3c(c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c12)C(C)OC3=O
InChI=1S/C26H32O14/c1-9-15-11(24(34)37-9)6-10-4-3-5-12(35-2)16(10)23(15)40-26-22(33)20(31)18(29)14(39-26)8-36-25-21(32)19(30)17(28)13(7-27)38-25/h3-6,9,13-14,17-22,25-33H,7-8H2,1-2H3/t9?,13-,14-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1
741.1949
14.83
14.83
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1068.7167
34.27
34.27
0
22
943.5255
21.22
21.22
0
25
1109.7422
37.51
37.51
0
2
1024.6524
32.81
32.81
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1035.6198
34.37
34.37
0
37
918.8126
35.87
35.87
0
14
1134.7753
37.33
37.33
0
36
1052.6862
35.11
35.11
0
67
1090.61
38.81
38.81
0
18
761.3866
23.93
23.93
0
3
N-((S)-10-(((S)-1-(3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)-1-oxopropan-2-yl)amino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide
O=C1C=C2C(=CC=C1NC(C(=O)N3CC=4NC=5C=CC=CC5C4CC3)C)C6=C(OC)C(OC)=C(OC)C=C6CCC2NC(=O)C
InChI=1S/C35H38N4O6/c1-19(35(42)39-15-14-23-22-8-6-7-9-26(22)38-29(23)18-39)36-28-13-11-24-25(17-30(28)41)27(37-20(2)40)12-10-21-16-31(43-3)33(44-4)34(45-5)32(21)24/h6-9,11,13,16-17,19,27,38H,10,12,14-15,18H2,1-5H3,(H,36,41)(H,37,40)
967.5504
21.06
21.06
0
25
628.4787
35.04
35.04
0
45
Spectral Match to Decaethylene glycol from NIST14
nan
nan
918.8122
37.59
37.59
0
16
839.4661
18.22
18.22
0
11
1076.594
35.96
35.96
0
10
741.1957
14.73
14.73
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
796.3684
16.48
16.48
0
78
634.3929
11.94
11.94
0
85
val-leu-pro-val-pro
N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1
InChI=1S/C31H53N7O8/c1-16(2)15-20(35-28(42)24(33)17(3)4)29(43)37-13-7-10-22(37)27(41)36-25(18(5)6)30(44)38-14-8-9-21(38)26(40)34-19(31(45)46)11-12-23(32)39/h16-22,24-25H,7-15,33H2,1-6H3,(H2,32,39)(H,34,40)(H,35,42)(H,36,41)(H,45,46)/t19-,20-,21?,22-,24-,25-/m0/s1
636.3389
14.91
14.91
0
40
CHEMBL4950191
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1
InChI=1S/C19H27N3O3/c23-18(21-9-5-2-6-10-21)17(15-16-7-3-1-4-8-16)20-19(24)22-11-13-25-14-12-22/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,24)/t17-/m0/s1
1120.7601
37.86
37.86
0
17
1100.5784
15.0
15.0
0
12
973.5397
26.44
26.44
0
25
990.6449
33.87
33.87
0
41
1044.6573
34.64
34.64
0
10
CHEBI:182584
C/C=C(\\C)C(=O)OC1CC2C(CC=C3CC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(O)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C(C)=O)C12C
InChI=1S/C54H86O17/c1-14-27(2)51(57)68-42-22-37-36(54(58)20-18-35(28(3)55)53(42,54)9)16-15-33-21-34(17-19-52(33,37)8)67-43-24-39(60-11)48(30(5)64-43)70-45-26-41(62-13)50(32(7)66-45)71-46-25-40(61-12)49(31(6)65-46)69-44-23-38(59-10)47(56)29(4)63-44/h14-15,29-32,34-50,56,58H,16-26H2,1-13H3/b27-14+
665.3868
14.36
14.36
0
42
1081.7513
41.0
41.0
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1081.7491
40.89
40.89
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1040.6309
34.61
34.61
0
4
652.4041
11.04
11.04
0
85
val-leu-pro-val-pro
N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1
InChI=1S/C31H53N7O8/c1-16(2)15-20(35-28(42)24(33)17(3)4)29(43)37-13-7-10-22(37)27(41)36-25(18(5)6)30(44)38-14-8-9-21(38)26(40)34-19(31(45)46)11-12-23(32)39/h16-22,24-25H,7-15,33H2,1-6H3,(H2,32,39)(H,34,40)(H,35,42)(H,36,41)(H,45,46)/t19-,20-,21?,22-,24-,25-/m0/s1
815.2147
15.75
15.75
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1161.7851
36.74
36.74
0
36
953.5343
24.52
24.52
0
48
727.3658
15.66
15.66
0
3
1120.7601
38.09
38.09
0
17
842.4781
21.68
21.68
0
11
1120.759
38.14
38.14
0
17
815.2141
16.1
16.1
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1024.6537
33.24
33.24
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
702.5366
32.58
32.58
0
45
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
788.4342
24.75
24.75
0
68
821.455
17.66
17.66
0
11
1082.5659
15.95
15.95
0
21
806.4647
16.94
16.94
0
11
1121.7664
35.77
35.77
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1099.7061
34.78
34.78
0
64
895.5266
19.12
19.12
0
48
1034.6757
34.91
34.91
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1038.6674
34.17
34.17
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
657.3603
19.95
19.95
0
3
880.4444
17.21
17.21
0
11
1040.6304
34.21
34.21
0
4
1004.665
35.3
35.3
0
41
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
632.3439
21.97
21.97
0
65
632.3431
18.45
18.45
0
65
762.4177
19.5
19.5
0
74
1042.61
28.06
28.06
0
23
943.5286
21.06
21.06
0
25
657.3599
19.27
19.27
0
3
1042.6436
31.85
31.85
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
861.4498
18.72
18.72
0
11
1120.7599
37.54
37.54
0
17
832.4605
24.52
24.52
0
11
1120.7601
37.62
37.62
0
17
741.1952
16.13
16.13
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1082.5673
15.66
15.66
0
12
1038.67
26.87
26.87
0
22
Surfactin C
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1135.7964
38.98
38.98
0
4
815.2143
40.7
40.7
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
815.2143
38.91
38.91
0
47
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
918.8126
37.74
37.74
0
16
702.4178
19.66
19.66
0
3
1095.7643
40.52
40.52
0
4
780.429
20.44
20.44
0
72
1108.7605
37.37
37.37
0
4
1039.7017
32.61
32.61
0
4
753.418
20.15
20.15
0
11
752.4332
18.52
18.52
0
61
798.4386
18.09
18.09
0
42
628.4774
21.81
21.81
0
55
DGTSA(14:0/16:0); [M+H]+ C40H78N1O7
nan
nan
839.4661
17.96
17.96
0
11
1152.7483
35.27
35.27
0
15
770.4798
18.62
18.62
0
58
1024.6545
25.81
25.81
0
22
Surfactin C
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
815.2145
15.86
15.86
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1052.6851
28.35
28.35
0
22
Surfactin C
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
815.2144
40.93
40.93
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
808.4229
18.15
18.15
0
11
856.391
14.81
14.81
0
11
1034.6743
35.11
35.11
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
815.2142
38.41
38.41
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
661.3325
17.01
17.01
0
12
980.6277
31.07
31.07
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1106.7435
37.62
37.62
0
35
822.4387
17.4
17.4
0
11
1166.7637
37.31
37.31
0
15
1050.7073
38.41
38.41
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
838.3801
15.95
15.95
0
11
838.4472
12.89
12.89
0
12
Tyr-C8:0
CCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22)
831.3869
21.9
21.9
0
34
815.2147
15.83
15.83
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
917.5127
23.96
23.96
0
11
1106.7434
37.86
37.86
0
96
1081.7493
40.44
40.44
0
4
1149.8129
37.67
37.67
0
4
1120.7601
37.99
37.99
0
17
1054.6479
35.04
35.04
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
790.4142
22.48
22.48
0
11
1137.7734
37.31
37.31
0
4
784.4604
22.84
22.84
0
11
1076.5944
34.57
34.57
0
10
1022.675
32.94
32.94
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
904.591
31.2
31.2
0
76
627.3476
17.01
17.01
0
12
4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
CC(C)CC1NC2N(C1=O)c1ccccc1C2(O)CC1C(O)=NC(C)c2nc3ccccc3c(=O)n21
InChI=1S/C27H29N5O4/c1-14(2)12-19-25(35)32-20-11-7-5-9-17(20)27(36,26(32)30-19)13-21-23(33)28-15(3)22-29-18-10-6-4-8-16(18)24(34)31(21)22/h4-11,14-15,19,21,26,30,36H,12-13H2,1-3H3,(H,28,33)
619.344
20.15
20.15
0
7
675.3703
16.78
16.78
0
3
842.4037
19.92
19.92
0
54
987.5175
18.29
18.29
0
25
1234.1023
22.03
22.03
0
34
1081.7494
40.43
40.43
0
4
867.4964
18.22
18.22
0
11
628.499
33.83
33.83
0
55
724.4011
17.36
17.36
0
11
808.4228
18.79
18.79
0
11
815.2149
39.01
39.01
0
47
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
980.6626
33.9
33.9
0
89
822.4064
14.88
14.88
0
11
1095.7671
40.01
40.01
0
4
1070.6422
35.54
35.54
0
4
614.4614
34.37
34.37
0
45
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
784.4612
22.64
22.64
0
11
709.3544
16.94
16.94
0
3
1036.1235
33.83
33.83
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
696.4067
18.95
18.95
0
42
849.3966
19.18
19.18
0
57
806.407
20.31
20.31
0
11
918.8137
39.42
39.42
0
16
1095.7659
35.34
35.34
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1022.6757
35.3
35.3
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
856.444
16.94
16.94
0
11
1064.725
40.14
40.14
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1106.7448
36.21
36.21
0
53
1053.7164
36.87
36.87
0
2
Surfactin C
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
628.4785
34.93
34.93
0
45
Spectral Match to Decaethylene glycol from NIST14
nan
nan
1095.7676
39.91
39.91
0
4
1064.7231
40.59
40.59
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1018.6821
37.08
37.08
0
41
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
806.4104
17.72
17.72
0
11
1138.7345
33.93
33.93
0
15
657.3594
20.02
20.02
0
3
788.4009
20.5
20.5
0
11
804.4293
22.0
22.0
0
11
1082.5667
16.38
16.38
0
21
709.3546
16.47
16.47
0
3
918.8136
37.14
37.14
0
16
864.4872
21.61
21.61
0
11
918.8119
38.57
38.57
0
33
846.4766
25.48
25.48
0
11
815.216
39.47
39.47
0
51
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
670.4283
16.13
16.13
0
58
632.3428
17.72
17.72
0
65
1137.7744
37.67
37.67
0
4
1067.7333
34.61
34.61
0
4
1095.7604
37.04
37.04
0
4
1166.7641
35.96
35.96
0
15
1095.7675
40.3
40.3
0
4
815.2148
15.78
15.78
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1147.7708
36.41
36.41
0
36
815.214
16.12
16.12
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
850.4706
20.8
20.8
0
11
918.8141
39.53
39.53
0
16
838.4467
12.99
12.99
0
12
Tyr-C8:0
CCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-16(20)18-15(17(21)22)12-13-8-10-14(19)11-9-13/h8-11,15,19H,2-7,12H2,1H3,(H,18,20)(H,21,22)
973.8185
35.96
35.96
0
84
760.579
34.44
34.44
0
45
Spectral Match to Nonaethylene glycol from NIST14
nan
nan
657.3598
17.85
17.85
0
3
840.4666
17.66
17.66
0
11
918.8114
38.37
38.37
0
33
858.4753
19.37
19.37
0
11
1135.7953
38.72
38.72
0
4
822.4369
28.39
28.39
0
11
620.4368
27.5
27.5
0
19
Spectral Match to p-tert-Octylphenol heptaglycol ether from NIST14
nan
nan
815.215
39.24
39.24
0
51
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
842.4056
20.7
20.7
0
93
1070.6425
35.04
35.04
0
4
1120.7605
37.89
37.89
0
17
1090.6098
37.96
37.96
0
18
943.5258
22.51
22.51
0
25
847.4349
20.8
20.8
0
11
1150.7683
38.41
38.41
0
4
918.8136
39.01
39.01
0
9
622.3237
15.13
15.13
0
12
versicoloritide_A_22810_dereplictor_pv_1.77097e-11
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]
InChI=1S/C31H37N5O5/c1-20-27(37)33-23(18-21-10-4-2-5-11-21)30(40)36-17-9-15-26(36)29(39)34-24(19-22-12-6-3-7-13-22)31(41)35-16-8-14-25(35)28(38)32-20/h2-7,10-13,20,23-26H,8-9,14-19H2,1H3,(H,32,38)(H,33,37)(H,34,39)/t20-,23-,24-,25-,26-/m0/s1
943.5294
21.26
21.26
0
25
918.8123
38.91
38.91
0
9
854.4646
18.45
18.45
0
11
633.3601
19.15
19.15
0
7
664.4626
27.37
27.37
0
19
Spectral Match to p-tert-Octylphenol undecaglycol ether from NIST14
nan
nan
1106.7433
35.84
35.84
0
17
738.4176
17.72
17.72
0
11
741.5256
30.54
30.54
0
1
[2,3-di[octadeca-9,12-dienoyloxy]propoxy][2,3-dihydroxypropoxy]phosphinic acid
1020.6591
33.67
33.67
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1056.6259
34.17
34.17
0
4
614.4837
32.78
32.78
0
45
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
1151.7904
40.83
40.83
0
94
705.36
19.72
19.72
0
3
728.4339
24.55
24.55
0
72
1070.6415
31.26
31.26
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
628.4996
34.71
34.71
0
45
Spectral Match to Decaethylene glycol from NIST14
nan
nan
1042.6105
29.52
29.52
0
23
916.4557
18.58
18.58
0
11
1093.7471
36.77
36.77
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
614.4624
28.35
28.35
0
55
628.4996
24.36
24.36
0
55
657.3589
19.02
19.02
0
3
953.5338
17.69
17.69
0
25
1122.7318
35.27
35.27
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
652.4122
10.92
10.92
0
85
val-leu-pro-val-pro
N1(C(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)CC(C)C)CCC2)C(C)C)C(C(=O)N[C@H](C(=O)O)CCC(=O)N)CCC1
InChI=1S/C31H53N7O8/c1-16(2)15-20(35-28(42)24(33)17(3)4)29(43)37-13-7-10-22(37)27(41)36-25(18(5)6)30(44)38-14-8-9-21(38)26(40)34-19(31(45)46)11-12-23(32)39/h16-22,24-25H,7-15,33H2,1-6H3,(H2,32,39)(H,34,40)(H,35,42)(H,36,41)(H,45,46)/t19-,20-,21?,22-,24-,25-/m0/s1
1151.7909
40.86
40.86
0
94
815.2141
16.15
16.15
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
815.2139
37.37
37.37
0
20
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
839.4199
20.11
20.11
0
11
651.3712
15.27
15.27
0
42
815.2148
15.84
15.84
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1161.7864
38.27
38.27
0
36
2'-deoxycytidine
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
632.3436
18.02
18.02
0
65
815.2144
16.11
16.11
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
739.4004
18.35
18.35
0
11
1180.7795
38.41
38.41
0
15
1035.6196
33.93
33.93
0
37
1008.6591
37.14
37.14
0
26
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
741.1957
15.08
15.08
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1040.6313
33.7
33.7
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1106.7466
37.72
37.72
0
35
613.3477
17.96
17.96
0
28
853.4812
19.47
19.47
0
11
834.439
21.39
21.39
0
11
1100.5781
14.8
14.8
0
12
918.8123
36.07
36.07
0
14
1056.626
31.2
31.2
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1092.7267
35.3
35.3
0
49
1053.7172
35.16
35.16
0
2
1095.7665
40.33
40.33
0
4
1082.566
15.91
15.91
0
12
973.8187
36.18
36.18
0
84
1022.6386
26.71
26.71
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1092.7296
35.14
35.14
0
49
1081.752
40.21
40.21
0
4
621.3402
13.88
13.88
0
12
741.1946
36.84
36.84
0
56
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1120.7594
37.93
37.93
0
17
794.4436
18.29
18.29
0
11
1008.696
36.81
36.81
0
89
1093.5913
18.45
18.45
0
11
987.5174
17.26
17.26
0
25
1135.7866
38.53
38.53
0
4
739.9149
27.5
27.5
0
1
Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
776.3975
21.22
21.22
0
11
1120.7595
38.04
38.04
0
17
815.2142
37.33
37.33
0
20
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
633.3605
15.65
15.65
0
7
741.1951
14.88
14.88
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
740.5221
30.64
30.64
0
1
PE(18:1/18:2); [M+H]+ C41H77N1O8P1
nan
nan
865.4821
20.47
20.47
0
11
646.36
23.25
23.25
0
65
1056.626
30.8
30.8
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
657.3593
18.39
18.39
0
3
815.2147
15.79
15.79
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
634.4522
29.79
29.79
0
19
Nonoxynol-9
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
"InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3"
1040.6841
31.2
31.2
0
22
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
640.478
28.32
28.32
0
55
DGTSA(16:0/18:1); [M+H]+ C44H84N1O7
nan
nan
1068.6802
29.2
29.2
0
22
840.4492
17.85
17.85
0
11
838.3795
16.35
16.35
0
29
917.5132
23.61
23.61
0
11
721.3907
19.47
19.47
0
11
1166.7704
36.3
36.3
0
15
796.3685
16.91
16.91
0
78
1036.6537
27.87
27.87
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1036.6927
34.64
34.64
0
22
822.4387
19.12
19.12
0
11
822.3858
20.47
20.47
0
29
925.5028
22.0
22.0
0
48
1044.6957
33.57
33.57
0
22
1109.7828
39.53
39.53
0
4
842.4052
19.95
19.95
0
54
1056.6259
34.64
34.64
0
4
632.3423
17.43
17.43
0
65
899.5237
18.22
18.22
0
11
1081.7506
40.29
40.29
0
4
719.3755
20.76
20.76
0
3
741.195
36.46
36.46
0
56
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
918.8117
37.64
37.64
0
16
633.361
14.33
14.33
0
7
940.6332
29.49
29.49
0
22
1175.802
38.34
38.34
0
36
636.3391
14.96
14.96
0
40
CHEMBL4950191
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1
InChI=1S/C19H27N3O3/c23-18(21-9-5-2-6-10-21)17(15-16-7-3-1-4-8-16)20-19(24)22-11-13-25-14-12-22/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,24)/t17-/m0/s1
1079.732
35.34
35.34
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1166.7643
38.69
38.69
0
15
804.3951
17.17
17.17
0
11
1106.7433
37.74
37.74
0
35
650.3539
17.72
17.72
0
65
1038.6675
34.81
34.81
0
2
1064.7236
39.26
39.26
0
30
[Leu7]-Surfactin_C14i_monomethyl_ester_45019_dereplictor_pv_9.54813e-25
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])C([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(65)55-38(24-31(3)4)48(66)57-40(26-33(7)8)51(69)60-46(35(11)12)52(70)58-41(29-45(64)72-13)50(68)56-39(25-32(5)6)49(67)59-42(27-34(9)10)53(71)73-36/h30-42,46H,14-29H2,1-13H3,(H,54,61)(H,55,65)(H,56,68)(H,57,66)(H,58,70)(H,59,67)(H,60,69)(H,62,63)/t36?,37-,38+,39-,40?,41+,42+,46+/m1/s1
1166.7648
38.98
38.98
0
15
716.5519
34.64
34.64
0
45
Amafolone
CC12CCC3C(CCC4CC(N)C(O)CC43C)C1CCC2=O
"InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1"
1070.6414
32.28
32.28
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1120.7589
37.19
37.19
0
17
815.2139
40.69
40.69
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
647.3753
15.96
15.96
0
42
658.5101
32.68
32.68
0
45
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
659.2701
17.75
17.75
0
92
815.2151
40.98
40.98
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
739.4134
27.27
27.27
0
1
815.2136
40.61
40.61
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1260.1139
19.12
19.12
0
57
918.8125
39.23
39.23
0
16
1082.5663
15.89
15.89
0
12
1056.6262
29.3
29.3
0
52
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
838.4336
17.05
17.05
0
29
672.5258
34.64
34.64
0
45
11-Deoxy-PGE1
CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O
"InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1"
973.8185
36.37
36.37
0
84
1137.7748
37.54
37.54
0
4
918.8127
39.02
39.02
0
9
815.2155
40.96
40.96
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
878.5753
31.26
31.26
0
76
PE(16:0/18:1); [M-H]- C39H75N1O8P1
nan
nan
815.2148
40.83
40.83
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
836.4539
19.02
19.02
0
61
1123.7589
37.93
37.93
0
4
1123.8008
38.41
38.41
0
4
880.4442
17.72
17.72
0
11
651.3719
13.01
13.01
0
42
918.8124
37.95
37.95
0
16
1052.6801
35.3
35.3
0
67
741.3804
16.71
16.71
0
3
918.8124
36.37
36.37
0
14
1036.6918
36.57
36.57
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1008.6596
33.87
33.87
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
1039.7102
34.78
34.78
0
4
615.3495
22.0
22.0
0
7
1050.6678
34.07
34.07
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
918.8124
37.84
37.84
0
16
1133.7543
35.77
35.77
0
36
918.8125
38.83
38.83
0
9
918.8112
38.47
38.47
0
33
1120.7607
37.08
37.08
0
17
721.3907
17.72
17.72
0
11
613.3463
17.79
17.79
0
28
815.2137
40.63
40.63
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
852.4492
18.76
18.76
0
11
1384.7794
22.16
22.16
0
48
632.3188
22.0
22.0
0
65
918.8126
38.04
38.04
0
16
1120.7584
36.59
36.59
0
17
1121.7793
35.74
35.74
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
953.5331
18.09
18.09
0
25
1048.6909
36.24
36.24
0
26
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
843.4406
20.83
20.83
0
11
1076.5942
36.07
36.07
0
10
1036.6903
33.74
33.74
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
943.5282
21.13
21.13
0
25
815.2145
38.95
38.95
0
47
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
697.3911
19.56
19.56
0
42
1106.7441
36.41
36.41
0
53
1022.638
31.36
31.36
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
838.4334
16.56
16.56
0
29
815.2144
40.76
40.76
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
815.2138
16.0
16.0
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
880.4439
16.98
16.98
0
11
1109.7423
35.7
35.7
0
4
918.8128
38.98
38.98
0
9
1053.7153
36.72
36.72
0
2
790.4131
20.57
20.57
0
11
1202.8104
38.34
38.34
0
36
741.1947
16.26
16.26
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
841.9131
19.15
19.15
0
54
822.4069
15.5
15.5
0
11
959.5222
18.99
18.99
0
25
826.4335
17.26
17.26
0
11
1138.7332
34.34
34.34
0
15
1036.6533
32.74
32.74
0
23
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1090.6086
36.37
36.37
0
10
1180.78
37.67
37.67
0
15
889.4807
17.01
17.01
0
12
1076.5917
35.23
35.23
0
10
1123.7554
35.99
35.99
0
4
1108.7591
37.7
37.7
0
4
1095.767
40.34
40.34
0
4
1118.6413
40.62
40.62
0
18
1054.6975
32.55
32.55
0
22
Surfactin C
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
905.4762
20.8
20.8
0
11
633.3609
19.99
19.99
0
7
918.812
36.01
36.01
0
14
953.535
17.92
17.92
0
25
741.1935
36.59
36.59
0
56
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
1022.6775
32.55
32.55
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
943.512
19.15
19.15
0
48
721.3901
18.05
18.05
0
11
815.2138
40.65
40.65
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1018.6809
36.24
36.24
0
41
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
918.8122
36.94
36.94
0
16
753.4174
19.92
19.92
0
11
1095.7647
35.7
35.7
0
4
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
788.4344
24.26
24.26
0
68
741.1954
16.17
16.17
0
13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
671.4117
17.53
17.53
0
58
PerindoprilErbumine
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
1090.6101
37.08
37.08
0
18
636.3393
15.01
15.01
0
40
CHEMBL4950191
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1
InChI=1S/C19H27N3O3/c23-18(21-9-5-2-6-10-21)17(15-16-7-3-1-4-8-16)20-19(24)22-11-13-25-14-12-22/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,24)/t17-/m0/s1
1120.7595
36.41
36.41
0
17
1095.7667
40.31
40.31
0
4
1149.7855
35.77
35.77
0
36
1136.7463
36.81
36.81
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
815.2143
40.64
40.64
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
856.3915
14.44
14.44
0
11
838.4335
18.05
18.05
0
11
953.5325
17.46
17.46
0
25
918.813
39.13
39.13
0
16
762.385
19.5
19.5
0
78
943.5262
21.09
21.09
0
25
1050.6699
28.94
28.94
0
23
Massbank:AC000734 Surfactin B|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclop
CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
815.2136
15.96
15.96
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
815.2141
16.22
16.22
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
794.4076
17.66
17.66
0
11
918.812
38.14
38.14
0
16
953.5335
17.26
17.26
0
25
815.2144
37.48
37.48
0
20
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
815.2155
40.94
40.94
0
8
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
705.3596
19.99
19.99
0
3
1163.8022
36.59
36.59
0
36
1018.6796
38.57
38.57
0
41
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
840.449
17.4
17.4
0
11
822.4069
15.14
15.14
0
11
808.4234
20.15
20.15
0
11
636.4234
32.25
32.25
0
1
PE(16:0_16:1) - (2-aminoethoxy)[2-[hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCC
InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1
1067.733
37.46
37.46
0
2
762.4185
28.29
28.29
0
72
770.4446
21.22
21.22
0
11
1134.7748
38.41
38.41
0
17
815.2147
15.77
15.77
0
32
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
709.3547
16.71
16.71
0
3
918.812
37.93
37.93
0
16
1026.6148
32.68
32.68
0
23
1053.717
36.37
36.37
0
2
1022.5546
18.79
18.79
0
11
633.3598
16.49
16.49
0
42
691.3439
18.85
18.85
0
3
650.3543
22.0
22.0
0
65
943.5264
22.8
22.8
0
25
940.4666
18.05
18.05
0
11
1147.7712
36.59
36.59
0
36
1070.6412
29.85
29.85
0
52
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1106.7435
37.82
37.82
0
96
918.8115
36.46
36.46
0
14
1095.7677
40.11
40.11
0
4
1149.7855
35.27
35.27
0
36
1135.7954
38.95
38.95
0
4
850.4866
21.29
21.29
0
11
716.5521
35.77
35.77
0
45
Amafolone
CC12CCC3C(CCC4CC(N)C(O)CC43C)C1CCC2=O
"InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1"
918.813
39.32
39.32
0
16
852.4288
24.78
24.78
0
11
918.8131
36.18
36.18
0
14
1106.7436
37.54
37.54
0
35
721.3907
18.22
18.22
0
11
959.5227
18.58
18.58
0
25
1233.098
22.09
22.09
0
34
815.2131
17.08
17.08
0
31
(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI=1S/C42H66O16/c1-19-9-14-42(36(53)58-34-31(50)29(48)27(46)22(57-34)18-55-33-30(49)28(47)26(45)21(17-43)56-33)16-15-38(3)20(32(42)41(19,6)54)7-8-23-37(2)12-11-25(44)40(5,35(51)52)24(37)10-13-39(23,38)4/h7,19,21-34,43-50,54H,8-18H2,1-6H3,(H,51,52)/t19-,21-,22-,23?,24?,25+,26-,27-,28+,29+,30-,31-,32-,33-,34+,37-,38-,39-,40-,41-,42+/m1/s1
1109.7795
36.77
36.77
0
4
Massbank:AC000725 Surfactin C|3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyc
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
1032.6957
38.44
38.44
0
41
1062.5772
34.37
34.37
0
10
633.4537
24.36
24.36
0
65
1106.7429
35.5
35.5
0
17
1054.647
35.54
35.54
0
4
1118.6412
40.49
40.49
0
18
629.3656
23.29
23.29
0
7
-18.01
-18
0.8747
0
1
11
7
Cosine
0.8747
-14.016
-14
0.926
0
1
10
7
Cosine
0.926
0.0
0
1.0
0
505
504
21
Cosine
1.0
-0.001
0
0.7781
0
505
506
21
Cosine
0.7781
-28.032
-28
0.9626
0
474
520
4
Cosine
0.9626
-14.016
-14
0.9302
0
474
499
4
Cosine
0.9302
-14.019
-14
0.9302
0
474
500
4
Cosine
0.9302
-28.033
-28
0.9553
0
474
519
4
Cosine
0.9553
-11.999
-11
0.9731
0
474
491
4
Cosine
0.9731
-12.0
-12
0.9616
0
474
492
4
Cosine
0.9616
-54.999
-54
0.9282
0
474
574
4
Cosine
0.9282
0.0
0
1.0
0
186
187
31
Cosine
1.0
0.001
0
0.9897
0
186
189
31
Cosine
0.9897
0.001
0
1.0
0
186
188
31
Cosine
1.0
0.0
0
1.0
0
186
184
31
Cosine
1.0
0.0
0
1.0
0
186
183
31
Cosine
1.0
-0.0
0
0.9893
0
186
195
31
Cosine
0.9893
0.0
0
1.0
0
186
185
31
Cosine
1.0
-26.011
-26
0.9253
0
599
578
4
Cosine
0.9253
-41.051
-41
0.9306
0
599
545
4
Cosine
0.9306
-43.989
-43
0.9277
0
360
382
25
Cosine
0.9277
0.001
0
1.0
0
360
359
25
Cosine
1.0
-0.002
0
0.9704
0
360
356
25
Cosine
0.9704
-15.994
-15
0.9692
0
360
370
25
Cosine
0.9692
0.0
0
0.9704
0
360
361
25
Cosine
0.9704
-10.005
-10
0.9192
0
360
364
25
Cosine
0.9192
-0.003
0
1.0
0
360
354
25
Cosine
1.0
-0.003
0
0.9704
0
360
355
25
Cosine
0.9704
-15.994
-15
0.9754
0
360
369
25
Cosine
0.9754
-15.995
-15
0.9352
0
360
371
25
Cosine
0.9352
0.001
0
1.0
0
188
187
31
Cosine
1.0
0.0
0
0.9897
0
188
189
31
Cosine
0.9897
0.001
0
1.0
0
188
183
31
Cosine
1.0
0.001
0
1.0
0
188
184
31
Cosine
1.0
0.001
0
1.0
0
188
185
31
Cosine
1.0
-0.001
0
0.9893
0
188
195
31
Cosine
0.9893
-0.0
0
0.9987
0
40
39
85
Cosine
0.9987
-18.019
-18
0.8661
0
40
58
85
Cosine
0.8661
-18.011
-18
0.8661
0
40
59
85
Cosine
0.8661
0.0
0
0.902
0
361
358
25
Cosine
0.902
0.001
0
0.9704
0
361
359
25
Cosine
0.9704
-0.002
0
0.902
0
361
353
25
Cosine
0.902
-0.002
0
1.0
0
361
356
25
Cosine
1.0
-15.994
-15
0.9678
0
361
370
25
Cosine
0.9678
-0.003
0
0.9704
0
361
354
25
Cosine
0.9704
-0.002
0
1.0
0
361
355
25
Cosine
1.0
0.001
0
0.902
0
361
357
25
Cosine
0.902
-15.995
-15
0.9676
0
361
369
25
Cosine
0.9676
-15.995
-15
0.9276
0
361
371
25
Cosine
0.9276
-147.07
-147
0.7399
0
9
134
74
Cosine
0.7399
-8.026
-8
0.9398
0
438
432
23
Cosine
0.9398
-70.042
-70
0.9349
0
438
377
23
Cosine
0.9349
-30.011
-30
0.9328
0
438
395
23
Cosine
0.9328
-28.032
-28
0.9138
0
438
398
23
Cosine
0.9138
-28.031
-28
0.9499
0
438
397
23
Cosine
0.9499
-14.053
-14
0.9322
0
438
472
23
Cosine
0.9322
-42.01
-42
0.9354
0
438
386
23
Cosine
0.9354
-13.978
-13
0.9289
0
438
417
23
Cosine
0.9289
0.0
0
0.9534
0
438
437
23
Cosine
0.9534
-0.001
0
0.7506
0
19
18
55
Cosine
0.7506
-14.032
-14
0.8506
0
241
274
11
Cosine
0.8506
-28.033
-28
0.8671
0
241
289
11
Cosine
0.8671
-14.016
-14
0.8117
0
428
453
4
Cosine
0.8117
-14.016
-14
0.8967
0
127
135
72
Cosine
0.8967
0.0
0
0.9727
0
342
320
16
Cosine
0.9727
-0.001
0
0.9727
0
342
319
16
Cosine
0.9727
-0.001
0
0.9737
0
342
321
16
Cosine
0.9737
-0.001
0
0.9737
0
342
322
16
Cosine
0.9737
-0.0
0
0.9737
0
342
323
16
Cosine
0.9737
-0.0
0
1.0
0
342
340
16
Cosine
1.0
-0.001
0
1.0
0
342
341
16
Cosine
1.0
0.0
0
1.0
0
342
343
16
Cosine
1.0
-0.001
0
1.0
0
342
344
16
Cosine
1.0
-0.001
0
1.0
0
342
345
16
Cosine
1.0
0.0
0
1.0
0
69
70
92
Cosine
1.0
-28.029
-28
0.8018
0
423
475
2
Cosine
0.8018
-1.037
-1
0.8267
0
423
420
2
Cosine
0.8267
-1.036
-1
0.8267
0
423
421
2
Cosine
0.8267
-14.013
-14
0.8995
0
423
449
2
Cosine
0.8995
-14.013
-14
0.8296
0
423
450
2
Cosine
0.8296
-2.015
-2
0.8701
0
593
597
36
Cosine
0.8701
-28.031
-28
0.9511
0
593
615
36
Cosine
0.9511
-14.016
-14
0.8996
0
593
579
36
Cosine
0.8996
-2.015
-2
0.8903
0
593
596
36
Cosine
0.8903
-14.015
-14
0.9561
0
593
605
36
Cosine
0.9561
-0.001
0
0.9344
0
611
614
15
Cosine
0.9344
-14.016
-14
0.9855
0
611
604
15
Cosine
0.9855
-14.016
-14
0.9703
0
611
618
15
Cosine
0.9703
-28.029
-28
0.972
0
611
591
15
Cosine
0.972
-28.031
-28
0.9343
0
611
592
15
Cosine
0.9343
0.007
0
1.0
0
611
610
15
Cosine
1.0
0.0
0
0.9265
0
611
612
15
Cosine
0.9265
-0.0
0
0.9344
0
611
613
15
Cosine
0.9344
-14.016
-14
0.9194
0
611
616
15
Cosine
0.9194
-14.016
-14
0.9247
0
611
617
15
Cosine
0.9247
-1.006
-1
0.8595
0
221
229
11
Cosine
0.8595
-1.008
-1
0.9392
0
221
228
11
Cosine
0.9392
-14.014
-14
0.8816
0
166
229
11
Cosine
0.8816
-14.016
-14
0.9661
0
166
228
11
Cosine
0.9661
-0.0
0
1.0
0
166
165
11
Cosine
1.0
-2.016
-2
0.8741
0
166
162
11
Cosine
0.8741
-14.016
-14
0.9702
0
166
152
11
Cosine
0.9702
-12.028
-12
0.9266
0
576
582
4
Cosine
0.9266
-0.0
0
0.9513
0
576
577
4
Cosine
0.9513
-12.037
-12
0.9266
0
576
583
4
Cosine
0.9266
-13.979
-13
0.9401
0
576
549
4
Cosine
0.9401
-12.038
-12
0.9266
0
576
585
4
Cosine
0.9266
-12.037
-12
0.9266
0
576
584
4
Cosine
0.9266
0.001
0
0.9531
0
120
113
13
Cosine
0.9531
0.001
0
0.9531
0
120
111
13
Cosine
0.9531
0.001
0
0.9531
0
120
112
13
Cosine
0.9531
-0.0
0
1.0
0
120
121
13
Cosine
1.0
0.001
0
0.9531
0
120
110
13
Cosine
0.9531
0.001
0
1.0
0
120
116
13
Cosine
1.0
0.0
0
1.0
0
120
119
13
Cosine
1.0
0.001
0
1.0
0
120
117
13
Cosine
1.0
0.001
0
0.9531
0
120
115
13
Cosine
0.9531
0.001
0
0.9531
0
120
114
13
Cosine
0.9531
0.001
0
1.0
0
120
118
13
Cosine
1.0
-18.01
-18
0.898
0
149
136
11
Cosine
0.898
-17.956
-17
0.8742
0
149
161
11
Cosine
0.8742
-33.985
-33
0.9326
0
149
228
11
Cosine
0.9326
-33.983
-33
0.8486
0
149
229
11
Cosine
0.8486
-62.016
-62
0.9252
0
149
273
11
Cosine
0.9252
-76.033
-76
0.8883
0
149
289
11
Cosine
0.8883
-14.009
-14
0.9348
0
572
582
4
Cosine
0.9348
-0.011
0
1.0
0
572
570
4
Cosine
1.0
-42.045
-42
0.9356
0
572
491
4
Cosine
0.9356
-12.035
-12
0.9345
0
572
547
4
Cosine
0.9345
0.002
0
1.0
0
572
571
4
Cosine
1.0
-0.954
0
0.9586
0
572
573
4
Cosine
0.9586
-0.954
0
0.9601
0
572
574
4
Cosine
0.9601
-14.018
-14
0.9348
0
572
583
4
Cosine
0.9348
-14.018
-14
0.9348
0
572
584
4
Cosine
0.9348
-14.019
-14
0.9348
0
572
585
4
Cosine
0.9348
-82.115
-82
0.9251
0
94
46
1
Cosine
0.9251
-21.984
-21
0.7859
0
94
109
1
Cosine
0.7859
-16.032
-16
0.9688
0
492
520
4
Cosine
0.9688
-16.033
-16
0.9631
0
492
519
4
Cosine
0.9631
-42.999
-42
0.9184
0
492
573
4
Cosine
0.9184
-0.001
0
0.981
0
492
491
4
Cosine
0.981
-14.014
-14
0.9619
0
492
517
4
Cosine
0.9619
-32.028
-32
0.9075
0
307
295
11
Cosine
0.9075
-0.0
0
0.9493
0
307
306
11
Cosine
0.9493
-46.043
-46
0.8766
0
307
277
11
Cosine
0.8766
-54.011
-54
0.8587
0
80
18
55
Cosine
0.8587
-15.04
-15
0.941
0
545
578
4
Cosine
0.941
-12.994
-12
0.9293
0
545
528
4
Cosine
0.9293
-42.008
-42
0.8768
0
545
601
4
Cosine
0.8768
-12.994
-12
0.9293
0
545
527
4
Cosine
0.9293
-12.993
-12
0.9293
0
545
524
4
Cosine
0.9293
-12.994
-12
0.9293
0
545
526
4
Cosine
0.9293
-12.993
-12
0.9293
0
545
525
4
Cosine
0.9293
-12.996
-12
0.8941
0
545
529
4
Cosine
0.8941
-0.0
0
1.0
0
44
42
40
Cosine
1.0
-0.0
0
1.0
0
44
43
40
Cosine
1.0
-0.0
0
1.0
0
44
45
40
Cosine
1.0
-0.001
0
1.0
0
394
393
41
Cosine
1.0
-14.015
-14
0.9785
0
394
407
41
Cosine
0.9785
-28.036
-28
0.8639
0
394
383
41
Cosine
0.8639
0.001
0
0.9077
0
394
392
41
Cosine
0.9077
0.002
0
1.0
0
495
497
4
Cosine
1.0
-0.001
0
1.0
0
495
494
4
Cosine
1.0
0.001
0
1.0
0
495
496
4
Cosine
1.0
0.002
0
1.0
0
495
498
4
Cosine
1.0
-14.013
-14
0.9272
0
495
529
4
Cosine
0.9272
-41.024
-41
0.8236
0
619
594
36
Cosine
0.8236
-41.024
-41
0.8236
0
619
595
36
Cosine
0.8236
-27.01
-27
0.9067
0
619
605
36
Cosine
0.9067
-24.993
-24
0.8549
0
619
608
36
Cosine
0.8549
-14.015
-14
0.9523
0
619
620
36
Cosine
0.9523
-0.0
0
1.0
0
198
196
47
Cosine
1.0
-0.0
0
1.0
0
198
197
47
Cosine
1.0
-0.0
0
1.0
0
198
199
47
Cosine
1.0
-42.007
-42
0.9265
0
590
528
4
Cosine
0.9265
-14.016
-14
0.9342
0
590
577
4
Cosine
0.9342
-42.007
-42
0.9131
0
590
523
4
Cosine
0.9131
-42.008
-42
0.9265
0
590
527
4
Cosine
0.9265
-42.007
-42
0.9265
0
590
524
4
Cosine
0.9265
-42.007
-42
0.8919
0
590
522
4
Cosine
0.8919
-42.007
-42
0.9265
0
590
525
4
Cosine
0.9265
-42.008
-42
0.9265
0
590
526
4
Cosine
0.9265
-45.058
-45
0.8542
0
218
293
11
Cosine
0.8542
-45.058
-45
0.8542
0
218
292
11
Cosine
0.8542
-36.02
-36
0.874
0
218
283
11
Cosine
0.874
-49.979
-49
0.9077
0
218
136
11
Cosine
0.9077
-15.994
-15
0.9448
0
218
160
11
Cosine
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0.9652
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218
238
11
Cosine
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0.8964
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218
270
11
Cosine
0.8964
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0.897
0
232
100
11
Cosine
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0.0
0
1.0
0
232
233
11
Cosine
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0.002
0
0.9861
0
546
547
4
Cosine
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0
1.0
0
114
113
13
Cosine
1.0
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0
1.0
0
114
111
13
Cosine
1.0
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0
1.0
0
114
112
13
Cosine
1.0
0.001
0
0.9531
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114
121
13
Cosine
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0
1.0
0
114
110
13
Cosine
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0
0.9531
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114
116
13
Cosine
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0
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114
119
13
Cosine
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0
0.9531
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114
117
13
Cosine
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0
1.0
0
114
115
13
Cosine
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0
0.9531
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114
118
13
Cosine
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0.9227
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614
15
Cosine
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0
0.9071
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616
617
15
Cosine
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609
15
Cosine
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0.8947
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612
15
Cosine
0.8947
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0.8412
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592
15
Cosine
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0.9227
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616
613
15
Cosine
0.9227
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0.8494
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616
591
15
Cosine
0.8494
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0.9194
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616
610
15
Cosine
0.9194
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0.8476
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580
36
Cosine
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606
615
36
Cosine
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0.8122
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594
36
Cosine
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0
0.7931
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606
607
36
Cosine
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0.8122
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606
595
36
Cosine
0.8122
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0.7347
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606
579
36
Cosine
0.7347
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839
0.9176
0
259
260
54
Cosine
0.9176
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839
0.7669
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259
261
54
Cosine
0.7669
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839
0.7669
0
259
263
54
Cosine
0.7669
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0.9352
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359
25
Cosine
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0.9276
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356
25
Cosine
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0
0.9214
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371
370
25
Cosine
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371
373
25
Cosine
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0.9352
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371
354
25
Cosine
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0.9276
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371
355
25
Cosine
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0.9417
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4
Cosine
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0.939
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601
4
Cosine
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0
0.9601
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574
570
4
Cosine
0.9601
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0.9224
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519
4
Cosine
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0
0.982
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574
573
4
Cosine
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0
0.9601
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574
571
4
Cosine
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0.9313
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574
491
4
Cosine
0.9313
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0.9626
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574
586
4
Cosine
0.9626
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0.8305
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530
64
Cosine
0.8305
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0.8108
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448
4
Cosine
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0.8702
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141
135
72
Cosine
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0
0.9308
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141
140
72
Cosine
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0
1.0
0
337
336
9
Cosine
1.0
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0
1.0
0
337
334
9
Cosine
1.0
0.0
0
1.0
0
337
338
9
Cosine
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0
1.0
0
337
335
9
Cosine
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0.001
0
1.0
0
337
339
9
Cosine
1.0
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0
1.0
0
262
264
93
Cosine
1.0
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0.8219
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470
30
Cosine
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0
1.0
0
111
113
13
Cosine
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0
1.0
0
111
110
13
Cosine
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0
1.0
0
111
112
13
Cosine
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0
1.0
0
111
115
13
Cosine
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0
0.9531
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111
116
13
Cosine
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0.9531
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111
117
13
Cosine
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0.9531
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111
118
13
Cosine
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0
0.9531
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111
119
13
Cosine
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0
0.9531
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111
121
13
Cosine
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0
1.0
0
420
421
2
Cosine
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0
1.0
0
496
497
4
Cosine
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0.002
0
1.0
0
496
498
4
Cosine
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0
1.0
0
496
494
4
Cosine
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0.9272
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496
529
4
Cosine
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0
1.0
0
293
292
11
Cosine
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0.964
0
20
93
45
Cosine
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0
0.9882
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20
25
45
Cosine
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0.9718
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20
77
45
Cosine
0.9718
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0.9507
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20
8
45
Cosine
0.9507
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0.8095
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20
68
45
Cosine
0.8095
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0.9507
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20
7
45
Cosine
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0
1.0
0
20
21
45
Cosine
1.0
0.001
0
0.9915
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20
22
45
Cosine
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0.9589
0
20
92
45
Cosine
0.9589
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0.9159
0
20
131
45
Cosine
0.9159
0.0
0
1.0
0
183
187
31
Cosine
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0.001
0
0.9897
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183
189
31
Cosine
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0.0
0
1.0
0
183
184
31
Cosine
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0
1.0
0
183
185
31
Cosine
1.0
0.0
0
0.9893
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183
195
31
Cosine
0.9893
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0.8166
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139
35
42
Cosine
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0.9022
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139
157
42
Cosine
0.9022
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0.896
0
139
82
42
Cosine
0.896
0.0
0
0.9619
0
569
565
17
Cosine
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0
0.9619
0
569
566
17
Cosine
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0
0.9619
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569
567
17
Cosine
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0
0.9619
0
569
568
17
Cosine
0.9619
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0.8435
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507
490
10
Cosine
0.8435
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0.8303
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507
487
10
Cosine
0.8303
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0.7774
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507
433
10
Cosine
0.7774
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0.718
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507
488
10
Cosine
0.718
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0.8435
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507
489
10
Cosine
0.8435
0.0
0
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507
508
10
Cosine
0.8343
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0.8822
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290
226
11
Cosine
0.8822
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0.9119
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290
271
11
Cosine
0.9119
0.0
0
1.0
0
184
187
31
Cosine
1.0
0.001
0
0.9897
0
184
189
31
Cosine
0.9897
0.0
0
1.0
0
184
185
31
Cosine
1.0
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0
0.9893
0
184
195
31
Cosine
0.9893
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0.8025
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448
422
4
Cosine
0.8025
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0
0.7951
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448
453
4
Cosine
0.7951
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0.8173
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448
473
4
Cosine
0.8173
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0
0.9531
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118
113
13
Cosine
0.9531
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0
0.9531
0
118
112
13
Cosine
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0
1.0
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118
121
13
Cosine
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0
0.9531
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118
110
13
Cosine
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0
1.0
0
118
116
13
Cosine
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0
1.0
0
118
119
13
Cosine
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0
1.0
0
118
117
13
Cosine
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0.0
0
0.9531
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118
115
13
Cosine
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0
0.9531
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121
113
13
Cosine
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0
0.9531
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121
112
13
Cosine
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0
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121
110
13
Cosine
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0
0.9531
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121
115
13
Cosine
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0.0
0
1.0
0
121
116
13
Cosine
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0
1.0
0
121
117
13
Cosine
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0
1.0
0
121
119
13
Cosine
1.0
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0.8081
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303
12
Cosine
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0
0.9687
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15
16
12
Cosine
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0.7337
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15
249
12
Cosine
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0.7337
0
15
250
12
Cosine
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0
1.0
0
112
113
13
Cosine
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0
1.0
0
112
110
13
Cosine
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0
1.0
0
112
115
13
Cosine
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0
0.9531
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112
116
13
Cosine
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0
0.9531
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112
117
13
Cosine
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0.9531
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112
119
13
Cosine
0.9531
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0.9271
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351
22
Cosine
0.9271
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0.9463
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455
22
Cosine
0.9463
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0.9608
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435
22
Cosine
0.9608
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0.9277
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354
382
25
Cosine
0.9277
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0
1.0
0
354
359
25
Cosine
1.0
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0
0.9704
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354
356
25
Cosine
0.9704
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-15
0.9692
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354
370
25
Cosine
0.9692
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0.9192
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354
364
25
Cosine
0.9192
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0
0.9704
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354
355
25
Cosine
0.9704
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-15
0.9754
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354
369
25
Cosine
0.9754
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0.869
0
548
475
2
Cosine
0.869
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-31
0.7983
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403
457
23
Cosine
0.7983
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-1
0.9213
0
403
401
23
Cosine
0.9213
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0
0.8126
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403
404
23
Cosine
0.8126
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0.8065
0
403
419
23
Cosine
0.8065
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0
0.9543
0
411
410
37
Cosine
0.9543
0.001
0
1.0
0
313
314
14
Cosine
1.0
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0
1.0
0
313
316
14
Cosine
1.0
0.0
0
0.8823
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313
317
14
Cosine
0.8823
0.001
0
0.8823
0
313
318
14
Cosine
0.8823
0.0
0
1.0
0
313
315
14
Cosine
1.0
0.006
0
1.0
0
445
446
67
Cosine
1.0
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0
0.7081
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511
510
18
Cosine
0.7081
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0.8758
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132
81
3
Cosine
0.8758
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-104
0.8802
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132
64
3
Cosine
0.8802
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-104
0.8898
0
132
62
3
Cosine
0.8898
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-56
0.8593
0
132
86
3
Cosine
0.8593
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0.9274
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372
362
25
Cosine
0.9274
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-14
0.9274
0
372
363
25
Cosine
0.9274
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-5
0.8722
0
372
373
25
Cosine
0.8722
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-19
0.9033
0
372
381
25
Cosine
0.9033
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-88
0.9635
0
22
93
45
Cosine
0.9635
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0
0.9909
0
22
25
45
Cosine
0.9909
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-44
0.9766
0
22
77
45
Cosine
0.9766
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-13
0.9512
0
22
8
45
Cosine
0.9512
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-30
0.8109
0
22
68
45
Cosine
0.8109
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-14
0.9512
0
22
7
45
Cosine
0.9512
-0.0
0
0.9915
0
22
21
45
Cosine
0.9915
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-88
0.9676
0
22
92
45
Cosine
0.9676
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-132
0.9182
0
22
131
45
Cosine
0.9182
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0
0.9737
0
321
345
16
Cosine
0.9737
0.0
0
0.9978
0
321
328
16
Cosine
0.9978
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0
0.9737
0
321
343
16
Cosine
0.9737
0.0
0
1.0
0
321
322
16
Cosine
1.0
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0
1.0
0
321
323
16
Cosine
1.0
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0
0.9737
0
321
340
16
Cosine
0.9737
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0
0.9978
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321
326
16
Cosine
0.9978
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0
0.9978
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321
324
16
Cosine
0.9978
0.0
0
0.9978
0
321
325
16
Cosine
0.9978
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0
0.9978
0
321
327
16
Cosine
0.9978
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0
0.9737
0
321
341
16
Cosine
0.9737
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0
0.9737
0
321
344
16
Cosine
0.9737
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-1
0.9223
0
253
258
11
Cosine
0.9223
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0.879
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253
516
11
Cosine
0.879
-0.0
0
1.0
0
489
490
10
Cosine
1.0
0.0
0
0.8448
0
489
487
10
Cosine
0.8448
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0
0.7899
0
489
488
10
Cosine
0.7899
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-31
0.7116
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489
433
10
Cosine
0.7116
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0.8385
0
489
508
10
Cosine
0.8385
0.001
0
1.0
0
110
113
13
Cosine
1.0
0.0
0
1.0
0
110
115
13
Cosine
1.0
0.0
0
0.9531
0
110
116
13
Cosine
0.9531
0.0
0
0.9531
0
110
117
13
Cosine
0.9531
0.001
0
0.9531
0
110
119
13
Cosine
0.9531
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0.7283
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155
133
78
Cosine
0.7283
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0
0.8386
0
155
156
78
Cosine
0.8386
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0.8771
0
39
59
85
Cosine
0.8771
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0.8771
0
39
58
85
Cosine
0.8771
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0
1.0
0
42
45
40
Cosine
1.0
-0.0
0
1.0
0
42
43
40
Cosine
1.0
-0.001
0
0.9588
0
562
559
17
Cosine
0.9588
0.0
0
1.0
0
562
561
17
Cosine
1.0
0.0
0
0.9485
0
562
565
17
Cosine
0.9485
0.001
0
0.9604
0
562
558
17
Cosine
0.9604
0.001
0
1.0
0
562
564
17
Cosine
1.0
-0.0
0
1.0
0
562
560
17
Cosine
1.0
0.001
0
0.9485
0
562
568
17
Cosine
0.9485
0.0
0
0.9485
0
562
567
17
Cosine
0.9485
0.001
0
0.9485
0
562
566
17
Cosine
0.9485
-0.0
0
1.0
0
562
563
17
Cosine
1.0
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-211
0.8242
0
532
303
12
Cosine
0.8242
-18.012
-18
0.948
0
532
503
12
Cosine
0.948
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0.7859
0
532
250
12
Cosine
0.7859
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-18
0.948
0
532
502
12
Cosine
0.948
-0.0
0
1.0
0
532
531
12
Cosine
1.0
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-262
0.7859
0
532
249
12
Cosine
0.7859
-18.011
-18
0.9463
0
532
501
12
Cosine
0.9463
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-14
0.9464
0
373
370
25
Cosine
0.9464
-14.017
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0.9632
0
373
369
25
Cosine
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0.8639
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383
393
41
Cosine
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0.8642
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383
407
41
Cosine
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0.807
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383
391
41
Cosine
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0.8268
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383
392
41
Cosine
0.8268
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0.7116
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433
490
10
Cosine
0.7116
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0.8367
0
73
53
42
Cosine
0.8367
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0.8643
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73
56
42
Cosine
0.8643
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0.8456
0
73
57
42
Cosine
0.8456
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0.9322
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500
528
4
Cosine
0.9322
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0
1.0
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500
499
4
Cosine
1.0
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0.9322
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500
527
4
Cosine
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0
0.957
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493
4
Cosine
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0.9504
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500
517
4
Cosine
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0.9322
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500
524
4
Cosine
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500
525
4
Cosine
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0.9322
0
500
526
4
Cosine
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0.9504
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500
549
4
Cosine
0.9504
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0.9322
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499
528
4
Cosine
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0
0.957
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499
493
4
Cosine
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4
Cosine
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4
Cosine
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499
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4
Cosine
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499
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4
Cosine
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499
527
4
Cosine
0.9322
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0.9504
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499
549
4
Cosine
0.9504
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0
0.7942
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424
4
Cosine
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453
4
Cosine
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0.8483
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427
454
4
Cosine
0.8483
0.008
0
1.0
0
59
58
85
Cosine
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0.0
0
1.0
0
171
172
32
Cosine
1.0
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0
1.0
0
171
173
32
Cosine
1.0
0.0
0
1.0
0
171
174
32
Cosine
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0.0
0
1.0
0
171
175
32
Cosine
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0
1.0
0
171
176
32
Cosine
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0.0
0
1.0
0
171
177
32
Cosine
1.0
0.001
0
1.0
0
171
178
32
Cosine
1.0
0.001
0
1.0
0
171
179
32
Cosine
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0.001
0
1.0
0
171
180
32
Cosine
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0.0
0
1.0
0
171
181
32
Cosine
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0
1.0
0
171
182
32
Cosine
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615
36
Cosine
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594
36
Cosine
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0.8888
0
605
595
36
Cosine
0.8888
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0.9462
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367
347
48
Cosine
0.9462
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0.9338
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101
88
3
Cosine
0.9338
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0.8622
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101
125
3
Cosine
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0
0.967
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559
17
Cosine
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0.0
0
0.9485
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567
561
17
Cosine
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0.0
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1.0
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567
565
17
Cosine
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0
0.9485
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567
564
17
Cosine
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0
0.9485
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567
560
17
Cosine
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0
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567
568
17
Cosine
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0
0.9485
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567
563
17
Cosine
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0
1.0
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567
566
17
Cosine
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0.9267
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129
11
Cosine
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279
11
Cosine
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0.9267
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130
11
Cosine
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285
11
Cosine
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0
0.967
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568
559
17
Cosine
0.967
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0
0.9485
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568
561
17
Cosine
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0
1.0
0
568
565
17
Cosine
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0
0.9485
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568
564
17
Cosine
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0
0.9485
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568
560
17
Cosine
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0
0.9485
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568
563
17
Cosine
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0.0
0
1.0
0
568
566
17
Cosine
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0
1.0
0
180
181
32
Cosine
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0.001
0
1.0
0
180
175
32
Cosine
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0.001
0
1.0
0
180
174
32
Cosine
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0
1.0
0
180
178
32
Cosine
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0
1.0
0
180
179
32
Cosine
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0.0
0
1.0
0
180
182
32
Cosine
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0
1.0
0
180
172
32
Cosine
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0.001
0
1.0
0
180
173
32
Cosine
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0.001
0
1.0
0
180
176
32
Cosine
1.0
0.0
0
1.0
0
180
177
32
Cosine
1.0
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0.9603
0
85
93
45
Cosine
0.9603
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0.8672
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85
77
45
Cosine
0.8672
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0.9278
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85
7
45
Cosine
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0.9278
0
85
8
45
Cosine
0.9278
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0.97
0
85
68
45
Cosine
0.97
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0.9641
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85
92
45
Cosine
0.9641
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0.8422
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85
131
45
Cosine
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0.0
0
0.9667
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147
146
68
Cosine
0.9667
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0.8734
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222
301
11
Cosine
0.8734
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0.8734
0
222
300
11
Cosine
0.8734
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0.9069
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222
277
11
Cosine
0.9069
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0
0.7781
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504
506
21
Cosine
0.7781
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0.8511
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163
283
11
Cosine
0.8511
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0.9348
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570
582
4
Cosine
0.9348
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0.9356
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570
491
4
Cosine
0.9356
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0.9345
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570
547
4
Cosine
0.9345
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0
1.0
0
570
571
4
Cosine
1.0
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0
0.9586
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570
573
4
Cosine
0.9586
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0.9348
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570
583
4
Cosine
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0.9348
0
570
584
4
Cosine
0.9348
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0.9348
0
570
585
4
Cosine
0.9348
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-47
0.8202
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305
352
48
Cosine
0.8202
0.001
0
1.0
0
408
409
23
Cosine
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0.9372
0
408
399
23
Cosine
0.9372
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0
0.9035
0
66
63
3
Cosine
0.9035
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0.8652
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66
78
3
Cosine
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0
0.8959
0
66
65
3
Cosine
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0.001
0
1.0
0
66
67
3
Cosine
1.0
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0
1.0
0
301
300
11
Cosine
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0.0
0
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301
302
11
Cosine
0.9376
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426
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4
Cosine
0.8489
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426
454
4
Cosine
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426
459
4
Cosine
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0.8095
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426
460
4
Cosine
0.8095
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385
391
41
Cosine
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0
0.9714
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32
31
65
Cosine
0.9714
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0.899
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32
54
65
Cosine
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0
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32
29
65
Cosine
0.9766
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0
0.94
0
32
30
65
Cosine
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0
0.9812
0
32
27
65
Cosine
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0
0.9692
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32
28
65
Cosine
0.9692
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-1
0.8166
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32
38
65
Cosine
0.8166
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0.8781
0
32
51
65
Cosine
0.8781
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0.9002
0
32
55
65
Cosine
0.9002
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0
0.9736
0
31
27
65
Cosine
0.9736
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0
0.9768
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31
28
65
Cosine
0.9768
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0
0.9773
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31
29
65
Cosine
0.9773
0.001
0
0.9476
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31
30
65
Cosine
0.9476
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-1
0.7779
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31
38
65
Cosine
0.7779
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-14
0.8801
0
31
51
65
Cosine
0.8801
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0.8978
0
31
54
65
Cosine
0.8978
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-18
0.8917
0
31
55
65
Cosine
0.8917
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-28
0.8723
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430
481
23
Cosine
0.8723
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-28
0.9502
0
430
480
23
Cosine
0.9502
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-14
0.8825
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430
458
23
Cosine
0.8825
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-14
0.948
0
430
457
23
Cosine
0.948
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0
0.8813
0
430
431
23
Cosine
0.8813
0.0
0
1.0
0
357
358
25
Cosine
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0
1.0
0
357
353
25
Cosine
1.0
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0
0.902
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356
25
Cosine
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0
0.902
0
357
355
25
Cosine
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0.9267
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81
3
Cosine
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0
0.9589
0
65
63
3
Cosine
0.9589
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-18
0.9122
0
65
78
3
Cosine
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0.001
0
0.8959
0
65
67
3
Cosine
0.8959
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-45
0.8987
0
65
84
3
Cosine
0.8987
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0.9513
0
432
377
23
Cosine
0.9513
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-33
0.9473
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432
386
23
Cosine
0.9473
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-21
0.9514
0
432
395
23
Cosine
0.9514
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-20
0.9456
0
432
397
23
Cosine
0.9456
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-19
0.9307
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432
399
23
Cosine
0.9307
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-5
0.9648
0
432
417
23
Cosine
0.9648
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-8
0.9504
0
432
437
23
Cosine
0.9504
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-8
0.9459
0
432
440
23
Cosine
0.9459
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-22
0.9642
0
432
472
23
Cosine
0.9642
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-18
0.9306
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288
267
11
Cosine
0.9306
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0
0.9588
0
560
559
17
Cosine
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0
1.0
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560
561
17
Cosine
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0
0.9485
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560
565
17
Cosine
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0.001
0
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560
558
17
Cosine
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0.0
0
1.0
0
560
564
17
Cosine
1.0
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0
1.0
0
560
563
17
Cosine
1.0
0.0
0
0.9485
0
560
566
17
Cosine
0.9485
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-1
0.8776
0
236
238
11
Cosine
0.8776
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-14
0.8844
0
236
270
11
Cosine
0.8844
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0
0.9588
0
561
559
17
Cosine
0.9588
0.001
0
0.9604
0
561
558
17
Cosine
0.9604
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0
1.0
0
561
563
17
Cosine
1.0
0.001
0
1.0
0
561
564
17
Cosine
1.0
0.0
0
0.9485
0
561
565
17
Cosine
0.9485
0.001
0
0.9485
0
561
566
17
Cosine
0.9485
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0
0.9531
0
116
113
13
Cosine
0.9531
0.0
0
0.9531
0
116
115
13
Cosine
0.9531
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0
1.0
0
116
117
13
Cosine
1.0
0.0
0
1.0
0
116
119
13
Cosine
1.0
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-193
0.899
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501
303
12
Cosine
0.899
0.001
0
0.9963
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501
503
12
Cosine
0.9963
0.001
0
0.9963
0
501
502
12
Cosine
0.9963
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0.9463
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501
531
12
Cosine
0.9463
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0.7624
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501
13
12
Cosine
0.7624
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-14
0.9675
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418
443
22
Cosine
0.9675
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-14
0.9587
0
418
402
22
Cosine
0.9587
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-2
0.7784
0
418
429
22
Cosine
0.7784
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0
1.0
0
585
582
4
Cosine
1.0
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-12
0.9478
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585
577
4
Cosine
0.9478
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-14
0.9348
0
585
571
4
Cosine
0.9348
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0
1.0
0
585
583
4
Cosine
1.0
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0.9276
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585
549
4
Cosine
0.9276
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0
0.926
0
585
586
4
Cosine
0.926
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0
1.0
0
585
584
4
Cosine
1.0
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0
1.0
0
207
210
8
Cosine
1.0
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0
1.0
0
207
213
8
Cosine
1.0
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0
1.0
0
207
202
8
Cosine
1.0
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0
1.0
0
207
212
8
Cosine
1.0
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0
1.0
0
207
209
8
Cosine
1.0
-0.001
0
1.0
0
207
203
8
Cosine
1.0
0.0
0
1.0
0
207
204
8
Cosine
1.0
-0.0
0
1.0
0
207
205
8
Cosine
1.0
-0.0
0
1.0
0
207
206
8
Cosine
1.0
-0.0
0
1.0
0
207
208
8
Cosine
1.0
-0.001
0
1.0
0
207
211
8
Cosine
1.0
-0.0
0
1.0
0
196
197
47
Cosine
1.0
-0.001
0
1.0
0
196
199
47
Cosine
1.0
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0
0.9737
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323
345
16
Cosine
0.9737
0.001
0
0.9978
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323
328
16
Cosine
0.9978
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0
0.9737
0
323
343
16
Cosine
0.9737
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0
1.0
0
323
322
16
Cosine
1.0
0.0
0
0.9978
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323
324
16
Cosine
0.9978
0.001
0
0.9978
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323
325
16
Cosine
0.9978
0.0
0
0.9978
0
323
326
16
Cosine
0.9978
0.0
0
0.9978
0
323
327
16
Cosine
0.9978
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0
0.9737
0
323
340
16
Cosine
0.9737
0.0
0
0.9737
0
323
341
16
Cosine
0.9737
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0
0.9737
0
323
344
16
Cosine
0.9737
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0.8633
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63
3
Cosine
0.8633
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0.9272
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529
497
4
Cosine
0.9272
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0.9272
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529
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4
Cosine
0.9272
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0.9272
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529
494
4
Cosine
0.9272
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-18
0.8629
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140
135
72
Cosine
0.8629
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0.8243
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543
588
4
Cosine
0.8243
0.001
0
0.83
0
543
544
4
Cosine
0.83
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0.8243
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543
589
4
Cosine
0.8243
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0.9339
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130
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11
Cosine
0.9339
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0.9353
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130
98
11
Cosine
0.9353
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0
1.0
0
130
129
11
Cosine
1.0
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0.9265
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130
256
11
Cosine
0.9265
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0.9361
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130
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11
Cosine
0.9361
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0.9451
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130
105
11
Cosine
0.9451
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0.9354
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130
97
11
Cosine
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0.9828
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130
106
11
Cosine
0.9828
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0.9282
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130
285
11
Cosine
0.9282
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0.9198
0
128
240
61
Cosine
0.9198
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0.9332
0
157
82
42
Cosine
0.9332
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0.8251
0
157
83
42
Cosine
0.8251
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0.7145
0
18
50
55
Cosine
0.7145
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0.708
0
18
6
55
Cosine
0.708
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0.9053
0
252
248
11
Cosine
0.9053
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0.929
0
604
614
15
Cosine
0.929
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0.9759
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604
591
15
Cosine
0.9759
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0.9393
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604
592
15
Cosine
0.9393
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0.9428
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604
609
15
Cosine
0.9428
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0.9855
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604
610
15
Cosine
0.9855
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0.9228
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604
612
15
Cosine
0.9228
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0.929
0
604
613
15
Cosine
0.929
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0.9641
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604
618
15
Cosine
0.9641
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0.944
0
137
76
58
Cosine
0.944
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-28
0.9439
0
402
443
22
Cosine
0.9439
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0.7734
0
402
429
22
Cosine
0.7734
0.0
0
1.0
0
177
181
32
Cosine
1.0
0.0
0
1.0
0
177
175
32
Cosine
1.0
0.0
0
1.0
0
177
174
32
Cosine
1.0
0.001
0
1.0
0
177
178
32
Cosine
1.0
0.001
0
1.0
0
177
179
32
Cosine
1.0
0.0
0
1.0
0
177
182
32
Cosine
1.0
0.0
0
1.0
0
177
172
32
Cosine
1.0
0.0
0
1.0
0
177
173
32
Cosine
1.0
0.0
0
1.0
0
177
176
32
Cosine
1.0
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0.7886
0
443
476
22
Cosine
0.7886
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0
1.0
0
210
202
8
Cosine
1.0
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0
1.0
0
210
203
8
Cosine
1.0
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0
1.0
0
210
204
8
Cosine
1.0
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0
1.0
0
210
205
8
Cosine
1.0
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0
1.0
0
210
206
8
Cosine
1.0
0.0
0
1.0
0
210
208
8
Cosine
1.0
0.0
0
1.0
0
210
209
8
Cosine
1.0
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0
1.0
0
210
211
8
Cosine
1.0
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0
1.0
0
210
212
8
Cosine
1.0
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0
1.0
0
210
213
8
Cosine
1.0
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0.8816
0
165
229
11
Cosine
0.8816
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0.9661
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165
228
11
Cosine
0.9661
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0.9702
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165
152
11
Cosine
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0.8741
0
165
162
11
Cosine
0.8741
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0.9238
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282
243
11
Cosine
0.9238
0.0
0
0.9172
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282
281
11
Cosine
0.9172
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0.9372
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399
23
Cosine
0.9372
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0
0.9893
0
195
187
31
Cosine
0.9893
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0
0.9983
0
195
189
31
Cosine
0.9983
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0
0.9893
0
195
185
31
Cosine
0.9893
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0.7116
0
71
14
12
Cosine
0.7116
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0.9362
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377
386
23
Cosine
0.9362
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0.9447
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377
395
23
Cosine
0.9447
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0.9472
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377
397
23
Cosine
0.9472
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0.9339
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377
399
23
Cosine
0.9339
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0.9441
0
377
417
23
Cosine
0.9441
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0.9403
0
377
437
23
Cosine
0.9403
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0.9229
0
377
440
23
Cosine
0.9229
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0.9485
0
377
472
23
Cosine
0.9485
0.0
0
1.0
0
538
537
35
Cosine
1.0
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0
1.0
0
538
539
35
Cosine
1.0
0.0
0
1.0
0
538
540
35
Cosine
1.0
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0.9292
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227
256
11
Cosine
0.9292
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0.9172
0
227
258
11
Cosine
0.9172
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0
0.9454
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612
614
15
Cosine
0.9454
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0.9273
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612
618
15
Cosine
0.9273
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0.894
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617
15
Cosine
0.894
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0.9218
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612
591
15
Cosine
0.9218
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0.9153
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612
592
15
Cosine
0.9153
0.007
0
0.9265
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612
610
15
Cosine
0.9265
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0
0.9454
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612
613
15
Cosine
0.9454
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0.9227
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440
386
23
Cosine
0.9227
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0.9305
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440
401
23
Cosine
0.9305
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0.9481
0
440
471
23
Cosine
0.9481
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0.95
0
440
472
23
Cosine
0.95
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0.854
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243
158
11
Cosine
0.854
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0.91
0
243
281
11
Cosine
0.91
0.0
0
1.0
0
249
250
12
Cosine
1.0
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0.7859
0
249
531
12
Cosine
0.7859
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0.7829
0
235
622
34
Cosine
0.7829
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0.8007
0
235
623
34
Cosine
0.8007
0.0
0
1.0
0
175
181
32
Cosine
1.0
0.0
0
1.0
0
175
172
32
Cosine
1.0
0.0
0
1.0
0
175
173
32
Cosine
1.0
0.0
0
1.0
0
175
174
32
Cosine
1.0
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0
1.0
0
175
176
32
Cosine
1.0
0.001
0
1.0
0
175
178
32
Cosine
1.0
0.001
0
1.0
0
175
179
32
Cosine
1.0
0.001
0
1.0
0
175
182
32
Cosine
1.0
0.0
0
0.9544
0
312
311
11
Cosine
0.9544
0.0
0
1.0
0
542
541
96
Cosine
1.0
0.0
0
1.0
0
498
497
4
Cosine
1.0
0.001
0
1.0
0
498
494
4
Cosine
1.0
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0.9155
0
598
588
4
Cosine
0.9155
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0.9155
0
598
589
4
Cosine
0.9155
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0
0.967
0
565
559
17
Cosine
0.967
0.0
0
0.9485
0
565
563
17
Cosine
0.9485
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0
0.9485
0
565
564
17
Cosine
0.9485
0.001
0
1.0
0
565
566
17
Cosine
1.0
0.001
0
0.8378
0
453
454
4
Cosine
0.8378
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0.8756
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453
425
4
Cosine
0.8756
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0
0.873
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151
150
11
Cosine
0.873
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0.9376
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167
11
Cosine
0.9376
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0.859
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151
310
11
Cosine
0.859
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0.8603
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151
168
11
Cosine
0.8603
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0.8507
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151
309
11
Cosine
0.8507
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0.8944
0
587
575
4
Cosine
0.8944
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0.8947
0
587
521
4
Cosine
0.8947
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0.8879
0
144
136
11
Cosine
0.8879
0.001
0
1.0
0
144
143
11
Cosine
1.0
0.0
0
0.8448
0
487
490
10
Cosine
0.8448
0.003
0
0.7979
0
487
488
10
Cosine
0.7979
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0.8755
0
487
508
10
Cosine
0.8755
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0
0.9395
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400
399
23
Cosine
0.9395
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0.9429
0
400
415
23
Cosine
0.9429
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0.9712
0
308
299
76
Cosine
0.9712
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0.7494
0
16
303
12
Cosine
0.7494
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0.9395
0
11
33
7
Cosine
0.9395
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0.9286
0
11
34
7
Cosine
0.9286
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0.8906
0
11
36
7
Cosine
0.8906
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0.9092
0
11
37
7
Cosine
0.9092
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0.9172
0
78
63
3
Cosine
0.9172
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0.8652
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78
67
3
Cosine
0.8652
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-33
0.9426
0
78
89
3
Cosine
0.9426
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-33
0.9426
0
78
90
3
Cosine
0.9426
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0
0.8365
0
261
260
54
Cosine
0.8365
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0
1.0
0
261
263
54
Cosine
1.0
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0.9277
0
382
359
25
Cosine
0.9277
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0.9453
0
382
362
25
Cosine
0.9453
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0.9453
0
382
363
25
Cosine
0.9453
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0.9742
0
382
364
25
Cosine
0.9742
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0.9803
0
382
365
25
Cosine
0.9803
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-33
0.9803
0
382
366
25
Cosine
0.9803
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0.9264
0
382
369
25
Cosine
0.9264
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-27
0.9058
0
382
370
25
Cosine
0.9058
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-2
0.9765
0
623
622
34
Cosine
0.9765
0.001
0
1.0
0
497
494
4
Cosine
1.0
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-14
0.9077
0
295
277
11
Cosine
0.9077
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0.9291
0
295
306
11
Cosine
0.9291
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-14
0.787
0
24
6
55
Cosine
0.787
0.001
0
0.7061
0
24
23
55
Cosine
0.7061
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-70
0.9298
0
100
153
11
Cosine
0.9298
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-102
0.897
0
100
233
11
Cosine
0.897
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0.9322
0
100
105
11
Cosine
0.9322
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-18
0.8831
0
167
150
11
Cosine
0.8831
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-14
0.9157
0
167
228
11
Cosine
0.9157
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0
0.8836
0
167
168
11
Cosine
0.8836
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-30
0.8873
0
167
248
11
Cosine
0.8873
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-44
0.8573
0
167
276
11
Cosine
0.8573
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-97
0.8597
0
167
309
11
Cosine
0.8597
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-108
0.8698
0
167
310
11
Cosine
0.8698
-0.0
0
1.0
0
199
197
47
Cosine
1.0
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-28
0.7376
0
380
388
89
Cosine
0.7376
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-28
0.8527
0
224
273
11
Cosine
0.8527
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-18
0.9215
0
224
158
11
Cosine
0.9215
-0.001
0
1.0
0
224
225
11
Cosine
1.0
0.0
0
0.9415
0
523
528
4
Cosine
0.9415
0.0
0
0.9441
0
523
522
4
Cosine
0.9441
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0
0.9415
0
523
524
4
Cosine
0.9415
-0.0
0
0.9415
0
523
525
4
Cosine
0.9415
0.0
0
0.9415
0
523
526
4
Cosine
0.9415
0.001
0
0.9415
0
523
527
4
Cosine
0.9415
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-14
0.8841
0
483
459
4
Cosine
0.8841
-14.016
-14
0.9078
0
483
460
4
Cosine
0.9078
-102.091
-102
0.7648
0
7
93
45
Cosine
0.7648
-14.038
-14
0.9426
0
7
25
45
Cosine
0.9426
-58.064
-58
0.8266
0
7
77
45
Cosine
0.8266
-0.022
0
1.0
0
7
8
45
Cosine
1.0
-44.049
-44
0.9283
0
7
68
45
Cosine
0.9283
-14.017
-14
0.9507
0
7
21
45
Cosine
0.9507
-102.09
-102
0.737
0
7
92
45
Cosine
0.737
-14.017
-14
0.8879
0
143
136
11
Cosine
0.8879
-18.01
-18
0.9068
0
90
81
3
Cosine
0.9068
0.0
0
0.8504
0
90
88
3
Cosine
0.8504
0.0
0
1.0
0
90
89
3
Cosine
1.0
-0.567
0
0.9409
0
412
415
23
Cosine
0.9409
-0.984
0
0.8939
0
82
83
42
Cosine
0.8939
-821.435
-821
0.7751
0
272
625
57
Cosine
0.7751
-30.009
-30
0.8917
0
162
138
11
Cosine
0.8917
-46.022
-46
0.8547
0
162
275
11
Cosine
0.8547
-11.999
-11
0.8807
0
162
152
11
Cosine
0.8807
-0.0
0
0.9727
0
344
320
16
Cosine
0.9727
-0.0
0
1.0
0
344
345
16
Cosine
1.0
-0.001
0
1.0
0
344
343
16
Cosine
1.0
-0.002
0
0.9737
0
344
322
16
Cosine
0.9737
-0.002
0
0.9727
0
344
319
16
Cosine
0.9727
-0.001
0
1.0
0
344
340
16
Cosine
1.0
-0.001
0
1.0
0
344
341
16
Cosine
1.0
-28.035
-28
0.9307
0
519
578
4
Cosine
0.9307
0.001
0
0.9709
0
519
520
4
Cosine
0.9709
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-16
0.9672
0
519
491
4
Cosine
0.9672
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-14
0.9487
0
519
549
4
Cosine
0.9487
-2.017
-2
0.9492
0
401
395
23
Cosine
0.9492
-0.037
0
0.9373
0
401
397
23
Cosine
0.9373
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-14
0.9331
0
401
417
23
Cosine
0.9331
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-15
0.9285
0
283
257
11
Cosine
0.9285
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-15
0.9151
0
283
258
11
Cosine
0.9151
0.001
0
1.0
0
535
536
53
Cosine
1.0
-0.001
0
0.8054
0
452
451
2
Cosine
0.8054
-88.074
-88
0.964
0
21
93
45
Cosine
0.964
-0.021
0
0.9882
0
21
25
45
Cosine
0.9882
-44.047
-44
0.9718
0
21
77
45
Cosine
0.9718
-13.995
-13
0.9507
0
21
8
45
Cosine
0.9507
-30.032
-30
0.8095
0
21
68
45
Cosine
0.8095
-88.073
-88
0.9589
0
21
92
45
Cosine
0.9589
-132.1
-132
0.9159
0
21
131
45
Cosine
0.9159
-0.007
0
0.8784
0
522
521
4
Cosine
0.8784
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-44
0.954
0
472
395
23
Cosine
0.954
-42.085
-42
0.9494
0
472
397
23
Cosine
0.9494
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-42
0.9364
0
472
399
23
Cosine
0.9364
-56.064
-56
0.9532
0
472
386
23
Cosine
0.9532
-28.031
-28
0.9558
0
472
417
23
Cosine
0.9558
-14.053
-14
0.9572
0
472
437
23
Cosine
0.9572
0.003
0
0.9077
0
392
393
41
Cosine
0.9077
-14.014
-14
0.888
0
392
407
41
Cosine
0.888
-28.03
-28
0.9301
0
591
614
15
Cosine
0.9301
-42.045
-42
0.9696
0
591
618
15
Cosine
0.9696
-28.03
-28
0.8473
0
591
609
15
Cosine
0.8473
0.001
0
0.9559
0
591
592
15
Cosine
0.9559
-28.03
-28
0.9301
0
591
613
15
Cosine
0.9301
-28.036
-28
0.972
0
591
610
15
Cosine
0.972
-0.0
0
0.9035
0
67
63
3
Cosine
0.9035
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-55
0.851
0
145
267
11
Cosine
0.851
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-15
0.8824
0
145
158
11
Cosine
0.8824
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0.9565
0
145
160
11
Cosine
0.9565
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0.8524
0
145
271
11
Cosine
0.8524
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0.9386
0
160
138
11
Cosine
0.9386
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-14
0.9356
0
160
150
11
Cosine
0.9356
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-18
0.9119
0
160
228
11
Cosine
0.9119
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-47
0.9238
0
160
275
11
Cosine
0.9238
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-33
0.9076
0
160
136
11
Cosine
0.9076
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-42
0.9377
0
160
270
11
Cosine
0.9377
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-30
0.9347
0
160
238
11
Cosine
0.9347
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-18
0.8643
0
88
81
3
Cosine
0.8643
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0
0.8504
0
88
89
3
Cosine
0.8504
-0.001
0
1.0
0
320
319
16
Cosine
1.0
0.001
0
0.9727
0
320
340
16
Cosine
0.9727
0.001
0
0.9727
0
320
341
16
Cosine
0.9727
0.001
0
0.9727
0
320
343
16
Cosine
0.9727
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0
0.9727
0
320
345
16
Cosine
0.9727
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0.9239
0
289
273
11
Cosine
0.9239
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0.8869
0
289
270
11
Cosine
0.8869
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0
1.0
0
331
329
33
Cosine
1.0
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0
1.0
0
331
330
33
Cosine
1.0
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0.9151
0
270
158
11
Cosine
0.9151
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0.8965
0
270
136
11
Cosine
0.8965
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0.9102
0
270
238
11
Cosine
0.9102
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0
1.0
0
201
200
51
Cosine
1.0
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0
0.9595
0
75
76
58
Cosine
0.9595
-18.011
-18
0.8961
0
29
54
65
Cosine
0.8961
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0
0.9829
0
29
27
65
Cosine
0.9829
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0
0.9789
0
29
28
65
Cosine
0.9789
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0
0.9496
0
29
30
65
Cosine
0.9496
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0.7857
0
29
38
65
Cosine
0.7857
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-14
0.8868
0
29
51
65
Cosine
0.8868
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-18
0.8885
0
29
55
65
Cosine
0.8885
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0.7978
0
589
575
4
Cosine
0.7978
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0.8529
0
589
521
4
Cosine
0.8529
0.0
0
1.0
0
589
588
4
Cosine
1.0
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0.8027
0
589
544
4
Cosine
0.8027
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-28
0.8182
0
473
521
4
Cosine
0.8182
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-42
0.7964
0
473
552
4
Cosine
0.7964
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0.8511
0
521
552
4
Cosine
0.8511
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0.8529
0
521
588
4
Cosine
0.8529
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0.9231
0
609
617
15
Cosine
0.9231
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-28
0.8541
0
609
592
15
Cosine
0.8541
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-28
0.9241
0
525
578
4
Cosine
0.9241
0.0
0
1.0
0
525
528
4
Cosine
1.0
0.001
0
1.0
0
525
527
4
Cosine
1.0
0.0
0
1.0
0
525
524
4
Cosine
1.0
0.001
0
1.0
0
525
526
4
Cosine
1.0
0.0
0
1.0
0
173
181
32
Cosine
1.0
0.0
0
1.0
0
173
174
32
Cosine
1.0
0.001
0
1.0
0
173
178
32
Cosine
1.0
0.001
0
1.0
0
173
179
32
Cosine
1.0
0.001
0
1.0
0
173
182
32
Cosine
1.0
-0.0
0
1.0
0
173
172
32
Cosine
1.0
0.0
0
1.0
0
173
176
32
Cosine
1.0
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-14
0.9836
0
594
579
36
Cosine
0.9836
-0.0
0
1.0
0
594
595
36
Cosine
1.0
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-14
0.9413
0
594
607
36
Cosine
0.9413
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-16
0.8505
0
594
608
36
Cosine
0.8505
0.0
0
1.0
0
182
181
32
Cosine
1.0
0.001
0
1.0
0
182
174
32
Cosine
1.0
-0.0
0
1.0
0
182
178
32
Cosine
1.0
-0.0
0
1.0
0
182
179
32
Cosine
1.0
0.001
0
1.0
0
182
172
32
Cosine
1.0
0.001
0
1.0
0
182
176
32
Cosine
1.0
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-28
0.9196
0
273
228
11
Cosine
0.9196
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-28
0.8527
0
273
225
11
Cosine
0.8527
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0
0.9727
0
345
319
16
Cosine
0.9727
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0
0.9737
0
345
322
16
Cosine
0.9737
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0
1.0
0
345
340
16
Cosine
1.0
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0
1.0
0
345
341
16
Cosine
1.0
-0.001
0
1.0
0
345
343
16
Cosine
1.0
-262.131
-262
0.7859
0
250
531
12
Cosine
0.7859
-0.0
0
1.0
0
374
375
84
Cosine
1.0
0.0
0
1.0
0
374
376
84
Cosine
1.0
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-44
0.9366
0
131
93
45
Cosine
0.9366
-132.079
-132
0.9149
0
131
25
45
Cosine
0.9149
-88.053
-88
0.938
0
131
77
45
Cosine
0.938
-44.027
-44
0.9415
0
131
92
45
Cosine
0.9415
-33.984
-33
0.9612
0
62
81
3
Cosine
0.9612
0.001
0
0.9722
0
62
64
3
Cosine
0.9722
-48.0
-48
0.954
0
62
86
3
Cosine
0.954
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-46
0.9387
0
258
153
11
Cosine
0.9387
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-13
0.9523
0
258
279
11
Cosine
0.9523
-0.018
0
0.957
0
258
256
11
Cosine
0.957
-102.049
-102
0.9328
0
258
105
11
Cosine
0.9328
-18.009
-18
0.9482
0
258
285
11
Cosine
0.9482
-0.017
0
0.9561
0
258
257
11
Cosine
0.9561
0.0
0
1.0
0
329
330
33
Cosine
1.0
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-64
0.9597
0
285
153
11
Cosine
0.9597
-105.058
-105
0.9282
0
285
129
11
Cosine
0.9282
-4.011
-4
0.9628
0
285
279
11
Cosine
0.9628
-18.026
-18
0.9603
0
285
256
11
Cosine
0.9603
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-120
0.946
0
285
105
11
Cosine
0.946
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-119
0.9411
0
285
106
11
Cosine
0.9411
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-18
0.9462
0
285
257
11
Cosine
0.9462
-0.009
0
1.0
0
583
582
4
Cosine
1.0
-12.036
-12
0.9478
0
583
577
4
Cosine
0.9478
-14.016
-14
0.9348
0
583
571
4
Cosine
0.9348
-26.016
-26
0.9276
0
583
549
4
Cosine
0.9276
-0.0
0
1.0
0
583
584
4
Cosine
1.0
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0
0.926
0
583
586
4
Cosine
0.926
-28.029
-28
0.8672
0
229
152
11
Cosine
0.8672
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-15
0.849
0
229
248
11
Cosine
0.849
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-16
0.8692
0
229
251
11
Cosine
0.8692
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-30
0.8602
0
229
276
11
Cosine
0.8602
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-14
0.9429
0
12
41
19
Cosine
0.9429
-44.026
-44
0.9052
0
12
72
19
Cosine
0.9052
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-14
0.8813
0
482
460
4
Cosine
0.8813
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-14
0.8475
0
482
459
4
Cosine
0.8475
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0
0.9588
0
563
559
17
Cosine
0.9588
0.0
0
0.9604
0
563
558
17
Cosine
0.9604
0.001
0
1.0
0
563
564
17
Cosine
1.0
0.001
0
0.9485
0
563
566
17
Cosine
0.9485
0.0
0
0.84
0
510
509
18
Cosine
0.84
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-28
0.7572
0
510
554
18
Cosine
0.7572
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-28
0.7572
0
510
555
18
Cosine
0.7572
-0.002
0
0.902
0
355
358
25
Cosine
0.902
-0.004
0
0.9704
0
355
359
25
Cosine
0.9704
0.0
0
0.902
0
355
353
25
Cosine
0.902
-0.001
0
1.0
0
355
356
25
Cosine
1.0
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-15
0.9678
0
355
370
25
Cosine
0.9678
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-15
0.9676
0
355
369
25
Cosine
0.9676
-28.036
-28
0.948
0
601
573
4
Cosine
0.948
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-14
0.9556
0
601
586
4
Cosine
0.9556
-0.001
0
1.0
0
338
336
9
Cosine
1.0
-0.001
0
1.0
0
338
334
9
Cosine
1.0
-0.001
0
1.0
0
338
335
9
Cosine
1.0
0.001
0
1.0
0
338
339
9
Cosine
1.0
-0.984
0
0.8704
0
14
13
12
Cosine
0.8704
-0.003
0
0.9704
0
359
356
25
Cosine
0.9704
-10.004
-10
0.9192
0
359
364
25
Cosine
0.9192
-15.993
-15
0.9754
0
359
369
25
Cosine
0.9754
-15.993
-15
0.9692
0
359
370
25
Cosine
0.9692
-0.0
0
1.0
0
335
336
9
Cosine
1.0
0.0
0
1.0
0
335
334
9
Cosine
1.0
-0.0
0
1.0
0
335
339
9
Cosine
1.0
-60.021
-60
0.9347
0
279
153
11
Cosine
0.9347
-116.047
-116
0.9389
0
279
105
11
Cosine
0.9389
-14.016
-14
0.9608
0
279
256
11
Cosine
0.9608
-14.015
-14
0.9441
0
279
257
11
Cosine
0.9441
-0.983
0
0.9128
0
279
277
11
Cosine
0.9128
-45.059
-45
0.9494
0
279
306
11
Cosine
0.9494
-18.011
-18
0.8328
0
36
10
7
Cosine
0.8328
0.001
0
0.9115
0
36
33
7
Cosine
0.9115
0.0
0
0.916
0
36
34
7
Cosine
0.916
-0.001
0
0.945
0
36
37
7
Cosine
0.945
-30.01
-30
0.8296
0
72
41
19
Cosine
0.8296
-28.031
-28
0.9285
0
534
581
17
Cosine
0.9285
-14.017
-14
0.9511
0
534
558
17
Cosine
0.9511
-0.0
0
0.9815
0
534
533
17
Cosine
0.9815
-14.016
-14
0.9516
0
534
556
17
Cosine
0.9516
-14.015
-14
0.9632
0
534
557
17
Cosine
0.9632
-56.026
-56
0.9541
0
105
153
11
Cosine
0.9541
-15.0
-15
0.9451
0
105
129
11
Cosine
0.9451
-102.031
-102
0.9453
0
105
256
11
Cosine
0.9453
-0.983
0
0.9615
0
105
106
11
Cosine
0.9615
-102.032
-102
0.9348
0
105
257
11
Cosine
0.9348
-1.003
-1
0.8504
0
126
109
1
Cosine
0.8504
-12.0
-12
0.9507
0
395
386
23
Cosine
0.9507
-1.979
-1
0.9603
0
395
397
23
Cosine
0.9603
-2.018
-2
0.9409
0
395
399
23
Cosine
0.9409
-16.033
-16
0.9563
0
395
417
23
Cosine
0.9563
-30.011
-30
0.9351
0
395
437
23
Cosine
0.9351
0.0
0
0.8966
0
459
460
4
Cosine
0.8966
-102.068
-102
0.7648
0
8
93
45
Cosine
0.7648
-14.016
-14
0.944
0
8
25
45
Cosine
0.944
-44.026
-44
0.9283
0
8
68
45
Cosine
0.9283
-102.068
-102
0.737
0
8
92
45
Cosine
0.737
-0.0
0
1.0
0
602
603
94
Cosine
1.0
-14.016
-14
0.9458
0
86
81
3
Cosine
0.9458
-48.001
-48
0.9375
0
86
64
3
Cosine
0.9375
-14.016
-14
0.8755
0
86
95
3
Cosine
0.8755
-33.985
-33
0.8926
0
102
135
72
Cosine
0.8926
0.0
0
0.8796
0
480
481
23
Cosine
0.8796
-28.031
-28
0.8783
0
480
431
23
Cosine
0.8783
-14.016
-14
0.948
0
480
457
23
Cosine
0.948
-14.016
-14
0.8888
0
480
458
23
Cosine
0.8888
-88.053
-88
0.9634
0
25
93
45
Cosine
0.9634
-30.01
-30
0.8132
0
25
68
45
Cosine
0.8132
-44.026
-44
0.9798
0
25
77
45
Cosine
0.9798
-88.052
-88
0.9642
0
25
92
45
Cosine
0.9642
-28.031
-28
0.9476
0
431
481
23
Cosine
0.9476
-14.016
-14
0.9556
0
431
458
23
Cosine
0.9556
-14.016
-14
0.8976
0
431
457
23
Cosine
0.8976
-15.996
-15
0.8228
0
431
406
23
Cosine
0.8228
-24.011
-24
0.8487
0
310
350
11
Cosine
0.8487
-126.043
-126
0.9038
0
310
150
11
Cosine
0.9038
-108.032
-108
0.8871
0
310
168
11
Cosine
0.8871
-78.022
-78
0.848
0
310
248
11
Cosine
0.848
-10.979
-10
0.9004
0
310
309
11
Cosine
0.9004
-30.012
-30
0.931
0
517
577
4
Cosine
0.931
-16.032
-16
0.9558
0
517
549
4
Cosine
0.9558
-42.999
-42
0.9225
0
517
586
4
Cosine
0.9225
-14.015
-14
0.969
0
517
491
4
Cosine
0.969
-11.995
-11
0.9392
0
517
493
4
Cosine
0.9392
-33.985
-33
0.9572
0
64
81
3
Cosine
0.9572
0.001
0
0.983
0
364
366
25
Cosine
0.983
-0.001
0
0.9537
0
364
363
25
Cosine
0.9537
-0.0
0
0.9537
0
364
362
25
Cosine
0.9537
-0.001
0
0.983
0
364
365
25
Cosine
0.983
-26.967
-26
0.9321
0
573
520
4
Cosine
0.9321
-43.0
-43
0.9259
0
573
491
4
Cosine
0.9259
-0.953
0
0.9586
0
573
571
4
Cosine
0.9586
-14.015
-14
0.9594
0
573
586
4
Cosine
0.9594
0.0
0
1.0
0
185
187
31
Cosine
1.0
0.001
0
0.9897
0
185
189
31
Cosine
0.9897
0.0
0
1.0
0
192
191
20
Cosine
1.0
-0.0
0
1.0
0
192
193
20
Cosine
1.0
0.001
0
0.9383
0
57
56
42
Cosine
0.9383
0.0
0
1.0
0
176
181
32
Cosine
1.0
-0.0
0
1.0
0
176
174
32
Cosine
1.0
0.001
0
1.0
0
176
178
32
Cosine
1.0
0.001
0
1.0
0
176
179
32
Cosine
1.0
-0.0
0
1.0
0
176
172
32
Cosine
1.0
-14.016
-14
0.9075
0
607
615
36
Cosine
0.9075
-28.032
-28
0.9406
0
607
579
36
Cosine
0.9406
-14.015
-14
0.9413
0
607
595
36
Cosine
0.9413
-41.024
-41
0.8104
0
607
620
36
Cosine
0.8104
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-18
0.8831
0
30
54
65
Cosine
0.8831
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0
0.9425
0
30
27
65
Cosine
0.9425
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0
0.9469
0
30
28
65
Cosine
0.9469
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-1
0.7532
0
30
38
65
Cosine
0.7532
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-14
0.8554
0
30
51
65
Cosine
0.8554
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-18
0.8751
0
30
55
65
Cosine
0.8751
0.0
0
1.0
0
181
172
32
Cosine
1.0
0.0
0
1.0
0
181
174
32
Cosine
1.0
-0.001
0
1.0
0
181
178
32
Cosine
1.0
-0.001
0
1.0
0
181
179
32
Cosine
1.0
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-18
0.9416
0
106
96
11
Cosine
0.9416
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-55
0.9418
0
106
153
11
Cosine
0.9418
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-18
0.9423
0
106
98
11
Cosine
0.9423
-14.017
-14
0.9828
0
106
129
11
Cosine
0.9828
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-101
0.9439
0
106
256
11
Cosine
0.9439
-18.01
-18
0.9513
0
106
99
11
Cosine
0.9513
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-18
0.9516
0
106
97
11
Cosine
0.9516
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-14
0.9509
0
618
614
15
Cosine
0.9509
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-42
0.9357
0
618
592
15
Cosine
0.9357
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-14
0.9703
0
618
610
15
Cosine
0.9703
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-14
0.9509
0
618
613
15
Cosine
0.9509
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-40
0.8424
0
387
436
26
Cosine
0.8424
-0.001
0
1.0
0
115
113
13
Cosine
1.0
0.001
0
0.9531
0
115
119
13
Cosine
0.9531
0.0
0
0.9531
0
115
117
13
Cosine
0.9531
-0.003
0
1.0
0
539
537
35
Cosine
1.0
0.003
0
1.0
0
539
540
35
Cosine
1.0
-0.001
0
1.0
0
4
3
28
Cosine
1.0
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-46
0.9151
0
277
306
11
Cosine
0.9151
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-30
0.8534
0
238
158
11
Cosine
0.8534
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-63
0.8903
0
238
136
11
Cosine
0.8903
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0.8242
0
531
303
12
Cosine
0.8242
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-18
0.948
0
531
503
12
Cosine
0.948
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-18
0.948
0
531
502
12
Cosine
0.948
-0.0
0
1.0
0
315
314
14
Cosine
1.0
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0
1.0
0
315
316
14
Cosine
1.0
-0.0
0
0.8823
0
315
317
14
Cosine
0.8823
0.001
0
0.8823
0
315
318
14
Cosine
0.8823
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-14
0.9361
0
458
481
23
Cosine
0.9361
0.0
0
0.9112
0
458
457
23
Cosine
0.9112
0.003
0
1.0
0
514
513
49
Cosine
1.0
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-14
0.8735
0
449
475
2
Cosine
0.8735
0.0
0
0.8552
0
449
450
2
Cosine
0.8552
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-28
0.9241
0
527
578
4
Cosine
0.9241
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0
1.0
0
527
528
4
Cosine
1.0
0.001
0
1.0
0
527
524
4
Cosine
1.0
0.0
0
1.0
0
527
526
4
Cosine
1.0
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-193
0.8978
0
503
303
12
Cosine
0.8978
-461.226
-461
0.7561
0
503
13
12
Cosine
0.7561
0.0
0
1.0
0
503
502
12
Cosine
1.0
0.0
0
1.0
0
375
376
84
Cosine
1.0
-13.979
-13
0.9537
0
397
386
23
Cosine
0.9537
-0.039
0
0.9552
0
397
399
23
Cosine
0.9552
-14.053
-14
0.9477
0
397
417
23
Cosine
0.9477
-28.031
-28
0.965
0
397
437
23
Cosine
0.965
-268.141
-268
0.8264
0
13
303
12
Cosine
0.8264
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-461
0.7561
0
13
502
12
Cosine
0.7561
-0.001
0
1.0
0
124
123
56
Cosine
1.0
0.0
0
1.0
0
124
122
56
Cosine
1.0
-0.0
0
0.9588
0
564
559
17
Cosine
0.9588
0.001
0
0.9604
0
564
558
17
Cosine
0.9604
-0.0
0
0.9485
0
564
566
17
Cosine
0.9485
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-46
0.9481
0
153
256
11
Cosine
0.9481
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-46
0.9399
0
153
257
11
Cosine
0.9399
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-71
0.9238
0
516
396
11
Cosine
0.9238
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-33
0.9434
0
381
362
25
Cosine
0.9434
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-33
0.9434
0
381
363
25
Cosine
0.9434
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-26
0.9276
0
582
549
4
Cosine
0.9276
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-14
0.9348
0
582
571
4
Cosine
0.9348
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-12
0.9478
0
582
577
4
Cosine
0.9478
-0.009
0
1.0
0
582
584
4
Cosine
1.0
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0
0.926
0
582
586
4
Cosine
0.926
-0.502
0
0.9225
0
108
107
1
Cosine
0.9225
-0.607
0
0.903
0
108
109
1
Cosine
0.903
-18.01
-18
0.9175
0
138
152
11
Cosine
0.9175
-27.998
-27
0.8662
0
138
158
11
Cosine
0.8662
-76.031
-76
0.9149
0
138
275
11
Cosine
0.9149
-0.001
0
0.967
0
566
559
17
Cosine
0.967
-0.0
0
1.0
0
191
193
20
Cosine
1.0
-18.011
-18
0.8497
0
34
10
7
Cosine
0.8497
-0.0
0
0.9567
0
34
37
7
Cosine
0.9567
0.001
0
0.9726
0
34
33
7
Cosine
0.9726
-0.0
0
0.9531
0
113
117
13
Cosine
0.9531
0.0
0
0.9531
0
113
119
13
Cosine
0.9531
-104.099
-104
0.7611
0
109
46
1
Cosine
0.7611
-1.109
-1
0.7817
0
109
107
1
Cosine
0.7817
-14.041
-14
0.8895
0
51
27
65
Cosine
0.8895
-14.018
-14
0.883
0
51
28
65
Cosine
0.883
-14.015
-14
0.8872
0
457
481
23
Cosine
0.8872
-33.985
-33
0.9458
0
63
81
3
Cosine
0.9458
0.0
0
1.0
0
174
172
32
Cosine
1.0
0.001
0
1.0
0
174
178
32
Cosine
1.0
0.001
0
1.0
0
174
179
32
Cosine
1.0
-3.991
-3
0.8548
0
429
416
22
Cosine
0.8548
-14.013
-14
0.9758
0
429
455
22
Cosine
0.9758
-0.0
0
0.9586
0
257
256
11
Cosine
0.9586
-15.994
-15
0.8488
0
244
223
29
Cosine
0.8488
-0.054
0
0.8774
0
244
245
29
Cosine
0.8774
-0.054
0
0.8362
0
244
246
29
Cosine
0.8362
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-113
0.8544
0
311
158
11
Cosine
0.8544
0.0
0
0.9762
0
99
96
11
Cosine
0.9762
0.0
0
0.9749
0
99
98
11
Cosine
0.9749
-32.027
-32
0.9361
0
99
129
11
Cosine
0.9361
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0
0.9843
0
99
97
11
Cosine
0.9843
0.006
0
0.9344
0
610
614
15
Cosine
0.9344
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-14
0.9247
0
610
617
15
Cosine
0.9247
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-28
0.9343
0
610
592
15
Cosine
0.9343
0.006
0
0.9344
0
610
613
15
Cosine
0.9344
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-33
0.8331
0
156
133
78
Cosine
0.8331
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-14
0.9264
0
413
437
23
Cosine
0.9264
-18.005
-18
0.8489
0
416
455
22
Cosine
0.8489
-28.031
-28
0.9334
0
228
152
11
Cosine
0.9334
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-14
0.9184
0
228
168
11
Cosine
0.9184
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-15
0.933
0
228
248
11
Cosine
0.933
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-18
0.9163
0
347
352
48
Cosine
0.9163
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-459
0.7991
0
347
626
48
Cosine
0.7991
-104.062
-104
0.9533
0
435
351
22
Cosine
0.9533
-10.002
-10
0.9658
0
435
455
22
Cosine
0.9658
-0.492
0
0.8365
0
263
260
54
Cosine
0.8365
-18.012
-18
0.8974
0
28
54
65
Cosine
0.8974
-0.023
0
0.9744
0
28
27
65
Cosine
0.9744
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-18
0.8885
0
28
55
65
Cosine
0.8885
-1.111
-1
0.7801
0
28
38
65
Cosine
0.7801
0.002
0
1.0
0
122
123
56
Cosine
1.0
-0.0
0
0.9978
0
322
328
16
Cosine
0.9978
-0.001
0
0.9737
0
322
343
16
Cosine
0.9737
-0.001
0
0.9978
0
322
324
16
Cosine
0.9978
-0.0
0
0.9978
0
322
325
16
Cosine
0.9978
-0.001
0
0.9978
0
322
326
16
Cosine
0.9978
-0.001
0
0.9978
0
322
327
16
Cosine
0.9978
-0.001
0
0.9737
0
322
340
16
Cosine
0.9737
-0.001
0
0.9737
0
322
341
16
Cosine
0.9737
-18.012
-18
0.844
0
33
10
7
Cosine
0.844
0.0
0
0.952
0
33
37
7
Cosine
0.952
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-114
0.9455
0
351
455
22
Cosine
0.9455
-27.008
-27
0.8731
0
615
620
36
Cosine
0.8731
-0.0
0
1.0
0
43
45
40
Cosine
1.0
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-16
0.9768
0
491
520
4
Cosine
0.9768
-42.047
-42
0.9356
0
491
571
4
Cosine
0.9356
-0.0
0
1.0
0
613
614
15
Cosine
1.0
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-14
0.9409
0
613
617
15
Cosine
0.9409
-28.031
-28
0.923
0
613
592
15
Cosine
0.923
-13.982
-13
0.8764
0
158
150
11
Cosine
0.8764
-18.012
-18
0.9215
0
158
225
11
Cosine
0.9215
0.0
0
1.0
0
540
537
35
Cosine
1.0
-18.035
-18
0.8926
0
54
27
65
Cosine
0.8926
-0.0
0
0.9576
0
54
55
65
Cosine
0.9576
-28.032
-28
0.923
0
614
592
15
Cosine
0.923
-14.015
-14
0.9409
0
614
617
15
Cosine
0.9409
-0.0
0
0.9689
0
92
93
45
Cosine
0.9689
-44.026
-44
0.962
0
92
77
45
Cosine
0.962
-58.042
-58
0.8481
0
92
68
45
Cosine
0.8481
0.002
0
0.9595
0
559
558
17
Cosine
0.9595
-0.001
0
1.0
0
206
213
8
Cosine
1.0
-0.0
0
1.0
0
206
202
8
Cosine
1.0
-0.002
0
1.0
0
206
212
8
Cosine
1.0
-0.001
0
1.0
0
206
209
8
Cosine
1.0
-0.0
0
1.0
0
206
208
8
Cosine
1.0
0.0
0
1.0
0
206
204
8
Cosine
1.0
-0.0
0
1.0
0
206
205
8
Cosine
1.0
-0.0
0
1.0
0
206
203
8
Cosine
1.0
-0.002
0
1.0
0
206
211
8
Cosine
1.0
-14.016
-14
0.875
0
53
35
42
Cosine
0.875
-58.042
-58
0.8263
0
68
93
45
Cosine
0.8263
-14.016
-14
0.9746
0
68
77
45
Cosine
0.9746
-0.001
0
1.0
0
213
202
8
Cosine
1.0
-0.001
0
1.0
0
213
203
8
Cosine
1.0
-0.001
0
1.0
0
213
204
8
Cosine
1.0
-0.001
0
1.0
0
213
205
8
Cosine
1.0
-0.001
0
1.0
0
213
208
8
Cosine
1.0
-0.0
0
1.0
0
213
209
8
Cosine
1.0
0.0
0
1.0
0
213
211
8
Cosine
1.0
0.0
0
1.0
0
213
212
8
Cosine
1.0
-0.0
0
1.0
0
202
203
8
Cosine
1.0
-0.001
0
1.0
0
202
204
8
Cosine
1.0
-0.0
0
1.0
0
202
205
8
Cosine
1.0
-0.001
0
1.0
0
202
208
8
Cosine
1.0
-0.001
0
1.0
0
202
209
8
Cosine
1.0
-0.002
0
1.0
0
202
211
8
Cosine
1.0
-0.002
0
1.0
0
202
212
8
Cosine
1.0
-0.0
0
1.0
0
341
343
16
Cosine
1.0
-0.0
0
0.9727
0
341
319
16
Cosine
0.9727
0.0
0
1.0
0
341
340
16
Cosine
1.0
-193.086
-193
0.8978
0
502
303
12
Cosine
0.8978
-14.015
-14
0.8627
0
456
479
52
Cosine
0.8627
-44.026
-44
0.9673
0
77
93
45
Cosine
0.9673
-14.019
-14
0.7978
0
588
575
4
Cosine
0.7978
-29.016
-29
0.8027
0
588
544
4
Cosine
0.8027
0.0
0
1.0
0
339
336
9
Cosine
1.0
-0.0
0
1.0
0
339
334
9
Cosine
1.0
-0.002
0
1.0
0
212
203
8
Cosine
1.0
-0.001
0
1.0
0
212
204
8
Cosine
1.0
-0.002
0
1.0
0
212
205
8
Cosine
1.0
-0.001
0
1.0
0
212
208
8
Cosine
1.0
-0.001
0
1.0
0
212
209
8
Cosine
1.0
0.0
0
1.0
0
212
211
8
Cosine
1.0
-0.001
0
1.0
0
209
203
8
Cosine
1.0
-0.0
0
1.0
0
209
204
8
Cosine
1.0
-0.001
0
1.0
0
209
205
8
Cosine
1.0
-0.0
0
1.0
0
209
208
8
Cosine
1.0
-0.001
0
1.0
0
209
211
8
Cosine
1.0
-13.979
-13
0.952
0
577
549
4
Cosine
0.952
-12.036
-12
0.9478
0
577
584
4
Cosine
0.9478
-28.033
-28
0.9241
0
578
524
4
Cosine
0.9241
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-28
0.9241
0
578
526
4
Cosine
0.9241
-28.034
-28
0.9241
0
578
528
4
Cosine
0.9241
-0.0
0
0.9376
0
302
300
11
Cosine
0.9376
0.0
0
1.0
0
326
328
16
Cosine
1.0
0.0
0
1.0
0
326
324
16
Cosine
1.0
-0.0
0
1.0
0
326
325
16
Cosine
1.0
-0.0
0
1.0
0
326
327
16
Cosine
1.0
-0.0
0
0.8823
0
317
314
14
Cosine
0.8823
0.001
0
0.8823
0
317
316
14
Cosine
0.8823
0.001
0
1.0
0
317
318
14
Cosine
1.0
-14.014
-14
0.9322
0
417
399
23
Cosine
0.9322
-28.032
-28
0.9449
0
417
386
23
Cosine
0.9449
-13.978
-13
0.9377
0
417
437
23
Cosine
0.9377
-14.018
-14
0.9442
0
386
399
23
Cosine
0.9442
-42.01
-42
0.9411
0
386
437
23
Cosine
0.9411
-14.016
-14
0.8725
0
10
26
7
Cosine
0.8725
-18.011
-18
0.8542
0
10
37
7
Cosine
0.8542
-28.03
-28
0.9285
0
439
398
23
Cosine
0.9285
-14.015
-14
0.941
0
439
414
23
Cosine
0.941
0.0
0
1.0
0
324
328
16
Cosine
1.0
0.0
0
1.0
0
324
325
16
Cosine
1.0
-0.0
0
1.0
0
324
327
16
Cosine
1.0
-16.031
-16
0.8128
0
579
597
36
Cosine
0.8128
-16.031
-16
0.8119
0
579
596
36
Cosine
0.8119
-14.017
-14
0.9836
0
579
595
36
Cosine
0.9836
-0.0
0
1.0
0
334
336
9
Cosine
1.0
-14.014
-14
0.9485
0
558
581
17
Cosine
0.9485
-14.018
-14
0.9501
0
558
533
17
Cosine
0.9501
-0.002
0
0.952
0
558
557
17
Cosine
0.952
0.001
0
0.9835
0
96
97
11
Cosine
0.9835
0.0
0
0.9719
0
96
98
11
Cosine
0.9719
-32.027
-32
0.9339
0
96
129
11
Cosine
0.9339
-0.001
0
1.0
0
203
208
8
Cosine
1.0
-0.001
0
1.0
0
203
204
8
Cosine
1.0
-0.0
0
1.0
0
203
205
8
Cosine
1.0
-0.002
0
1.0
0
203
211
8
Cosine
1.0
-62.036
-62
0.8741
0
276
150
11
Cosine
0.8741
-44.026
-44
0.9019
0
276
168
11
Cosine
0.9019
-30.042
-30
0.8511
0
276
226
11
Cosine
0.8511
-14.016
-14
0.943
0
276
248
11
Cosine
0.943
-1.135
-1
0.7851
0
27
38
65
Cosine
0.7851
-18.036
-18
0.8838
0
27
55
65
Cosine
0.8838
0.001
0
1.0
0
327
328
16
Cosine
1.0
-0.001
0
1.0
0
327
325
16
Cosine
1.0
-14.016
-14
0.9568
0
557
533
17
Cosine
0.9568
0.001
0
0.9417
0
557
556
17
Cosine
0.9417
-12.037
-12
0.9345
0
571
547
4
Cosine
0.9345
-14.016
-14
0.9348
0
571
584
4
Cosine
0.9348
0.0
0
0.9492
0
366
362
25
Cosine
0.9492
-0.001
0
0.9492
0
366
363
25
Cosine
0.9492
0.002
0
1.0
0
366
365
25
Cosine
1.0
-5.99
-5
0.9234
0
366
369
25
Cosine
0.9234
-0.003
0
0.7899
0
490
488
10
Cosine
0.7899
-14.014
-14
0.8385
0
490
508
10
Cosine
0.8385
-0.002
0
1.0
0
358
353
25
Cosine
1.0
-0.002
0
0.902
0
358
356
25
Cosine
0.902
-14.015
-14
0.9659
0
398
414
23
Cosine
0.9659
-0.0
0
1.0
0
208
204
8
Cosine
1.0
-0.001
0
1.0
0
208
205
8
Cosine
1.0
-0.001
0
1.0
0
208
211
8
Cosine
1.0
-0.0
0
1.0
0
179
178
32
Cosine
1.0
0.001
0
1.0
0
179
172
32
Cosine
1.0
-14.018
-14
0.8117
0
451
475
2
Cosine
0.8117
-18.01
-18
0.9236
0
150
168
11
Cosine
0.9236
-48.02
-48
0.8806
0
150
248
11
Cosine
0.8806
-115.063
-115
0.8688
0
150
309
11
Cosine
0.8688
0.001
0
1.0
0
119
117
13
Cosine
1.0
-15.996
-15
0.9678
0
370
356
25
Cosine
0.9678
0.0
0
0.9661
0
370
369
25
Cosine
0.9661
-14.017
-14
0.7958
0
508
488
10
Cosine
0.7958
-14.015
-14
0.7574
0
488
467
10
Cosine
0.7574
0.001
0
1.0
0
528
524
4
Cosine
1.0
-0.0
0
1.0
0
528
526
4
Cosine
1.0
-0.0
0
1.0
0
555
554
18
Cosine
1.0
-97.053
-97
0.8626
0
309
168
11
Cosine
0.8626
-0.001
0
1.0
0
314
316
14
Cosine
1.0
0.0
0
0.8823
0
314
318
14
Cosine
0.8823
-0.003
0
0.9492
0
365
363
25
Cosine
0.9492
-0.001
0
0.9492
0
365
362
25
Cosine
0.9492
-5.988
-5
0.9234
0
365
369
25
Cosine
0.9234
-0.001
0
0.9765
0
97
98
11
Cosine
0.9765
-32.027
-32
0.9354
0
97
129
11
Cosine
0.9354
0.0
0
1.0
0
205
204
8
Cosine
1.0
-0.002
0
1.0
0
205
211
8
Cosine
1.0
-0.001
0
0.9727
0
319
343
16
Cosine
0.9727
-0.001
0
0.9727
0
319
340
16
Cosine
0.9727
-32.027
-32
0.9353
0
129
98
11
Cosine
0.9353
-87.032
-87
0.9265
0
129
256
11
Cosine
0.9265
-14.015
-14
0.9645
0
520
549
4
Cosine
0.9645
-14.015
-14
0.9313
0
556
581
17
Cosine
0.9313
-14.017
-14
0.9513
0
556
533
17
Cosine
0.9513
0.001
0
1.0
0
526
524
4
Cosine
1.0
0.0
0
0.9802
0
597
596
36
Cosine
0.9802
-14.017
-14
0.9871
0
597
608
36
Cosine
0.9871
-26.967
-26
0.9453
0
586
549
4
Cosine
0.9453
-0.951
0
0.926
0
586
584
4
Cosine
0.926
-0.001
0
1.0
0
204
211
8
Cosine
1.0
-30.01
-30
0.9207
0
248
168
11
Cosine
0.9207
0.001
0
1.0
0
363
362
25
Cosine
1.0
0.0
0
1.0
0
340
343
16
Cosine
1.0
-0.0
0
0.902
0
353
356
25
Cosine
0.902
0.001
0
1.0
0
178
172
32
Cosine
1.0
0.001
0
0.9897
0
187
189
31
Cosine
0.9897
-14.016
-14
0.8608
0
152
168
11
Cosine
0.8608
0.0
0
1.0
0
328
325
16
Cosine
1.0
-14.016
-14
0.9372
0
87
81
3
Cosine
0.9372
-16.031
-16
0.8505
0
608
595
36
Cosine
0.8505
-14.017
-14
0.9792
0
608
596
36
Cosine
0.9792
-14.016
-14
0.9785
0
393
407
41
Cosine
0.9785
-14.016
-14
0.8896
0
475
450
2
Cosine
0.8896
-28.032
-28
0.9263
0
581
533
17
Cosine
0.9263
-18.011
-18
0.9068
0
89
81
3
Cosine
0.9068
-15.996
-15
0.9676
0
356
369
25
Cosine
0.9676
0.002
0
0.8823
0
318
316
14
Cosine
0.8823
-26.016
-26
0.9276
0
584
549
4
Cosine
0.9276