flow_filelinking.yaml 0000644 0000000 0000000 00000013072 14745413547 014003 0 ustar root root - parameter: inputfeatures
target: inputfeatures/Pea.csv
- parameter: inputspectra
target: inputspectra/Pea.gnps.mgf
- parameter: metadata_filename
target: metadata_filename/Metadata table INOMISSION_pea .d files.csv
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/MSNLIB-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/MCE-DRUG.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-FOOD-BIOMARKERS.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/ECRFS_DB.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/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IIMN-PROPOGATED.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SUSPECTLIST.mgf
- parameter: input_libraries
target: input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-DRUG-ANALOG.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14745413547 012765 5 ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 036067 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-BILE-ACID-MODIFICATIONS.mgf 0000777 0000000 0000000 00000000000 14745413547 037141 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-BILE-ACID-MODIFICATIONS.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14745413547 027053 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14745413547 027217 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14745413547 030667 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.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 14745413547 043040 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 032237 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14745413547 033711 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14745413547 040155 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14745413547 033111 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 035217 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14745413547 034213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14745413547 035557 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14745413547 033271 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14745413547 031163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 031335 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14745413547 033717 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14745413547 034467 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.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 14745413547 042740 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 033033 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14745413547 034773 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 031311 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/GNPS-DRUG-ANALOG.mgf 0000777 0000000 0000000 00000000000 14745413547 033743 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-DRUG-ANALOG.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 032137 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14745413547 034407 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14745413547 034273 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 037041 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/ECRFS_DB.mgf 0000777 0000000 0000000 00000000000 14745413547 030205 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 036767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14745413547 027611 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 031435 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14745413547 027675 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14745413547 027257 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 035613 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14745413547 030165 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14745413547 033367 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14745413547 031253 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 031431 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 033551 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 035527 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14745413547 034771 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 035635 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 040121 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 036555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14745413547 030075 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/GNPS-IIMN-PROPOGATED.mgf 0000777 0000000 0000000 00000000000 14745413547 035137 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-IIMN-PROPOGATED.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 034041 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14745413547 034707 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 031531 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14745413547 035561 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 033451 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14745413547 027717 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-SUSPECTLIST.mgf 0000777 0000000 0000000 00000000000 14745413547 034207 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY-PROPOGATED/GNPS-SUSPECTLIST.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14745413547 030467 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14745413547 030121 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 042151 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14745413547 030651 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14745413547 027013 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14745413547 033761 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14745413547 035767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14745413547 030163 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14745413547 030217 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14745413547 034571 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14745413547 031053 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14745413547 030001 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14745413547 031341 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14745413547 040221 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14745413547 031345 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14745413547 027461 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14745413547 013323 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14745413547 014671 5 ustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14745413547 012470 5 ustar root root inputfeatures/Pea.csv 0000777 0000000 0000000 00000000000 14745413547 025052 2/data/nf_data/useruploads/Sarvar_K/My data/Pea.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14745413547 012313 5 ustar root root inputspectra/Pea.gnps.mgf 0000777 0000000 0000000 00000000000 14745413547 026545 2/data/nf_data/useruploads/Sarvar_K/My data/Pea.gnps.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022174 14745414176 012052 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002642 14745413547 013457 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: a4c1ca4f1f8e4312b9204e23948bee6f
OMETAUSER: Sarvar_K
create_time: 2025-01-26 03:09:33 PST-0800
description: Inomission_pea_SL_new
featurefindingtool: METABOSCAPE
fragment_tolerance: '0.5'
input_libraries: /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: NO_FILE
inputfeatures: /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/inputfeatures/Pea.csv
inputspectra: /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/inputspectra
library_analog_max_shift: '1999'
library_analog_search: '0'
library_min_cosine: '0.65'
library_min_matched_peaks: '6'
library_topk: '1'
metadata_filename: /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/metadata_filename/Metadata
table INOMISSION_pea .d files.csv
networking_max_shift: '1999'
networking_min_cosine: '0.65'
networking_min_matched_peaks: '6'
normalization: None
pm_tolerance: '0.05'
precursor_filter: '1'
publishdir: /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f
task: a4c1ca4f1f8e4312b9204e23948bee6f
topology_maxcomponent: '100'
topology_topk: '10'
window_filter: '1'
workflow_version: SERVER:2024.09.17;WORKFLOW:2025.01.14
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013765214 14745414176 012647 0 ustar root root
[furious_ptolemy] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[furious_ptolemy]
Workflow execution completed successfully!
Run times
26-Jan-2025 11:09:36 - 26-Jan-2025 11:14:12
( duration: 4m 36s )
151 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/a4c1ca4f1f8e4312b9204e23948bee6f/job_parameters.yaml -w /data/nf_data/server/nf_work/a4c1ca4f1f8e4312b9204e23948bee6f -with-report /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_report.html -with-timeline /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/a4c1ca4f1f8e4312b9204e23948bee6f' -c /app/launchserver/nextflow.config
CPU-Hours
0.5
Launch directory
/data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f
Work directory
/data/nf_data/server/nf_work/a4c1ca4f1f8e4312b9204e23948bee6f
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
30e18c20-32ee-4f5b-9dc3-31af05be24de
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 00001104630 14745414176 013124 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14745413547 013212 5 ustar root root metadata_filename/Metadata table INOMISSION_pea .d files.csv 0000777 0000000 0000000 00000000000 14745413547 041446 2/data/nf_data/useruploads/Sarvar_K/My data/Metadata table INOMISSION_pea .d files.csv ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000230426 14745414177 013554 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` [furious_ptolemy] - revision: b2294b5da7
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executor > local (99)
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executor > local (125)
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executor > local (145)
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executor > local (145)
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executor > local (146)
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executor > local (146)
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executor > local (146)
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executor > local (146)
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executor > local (146)
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executor > local (146)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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executor > local (147)
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[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[a0/d23f98] process > librarySearchData (47) [ 72%] 50 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[df/310865] process > librarySearchData (31) [ 73%] 51 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[90/7d7aca] process > librarySearchData (19) [ 76%] 53 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[02/900e5d] process > librarySearchData (41) [ 78%] 54 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[b1/c8e1b7] process > librarySearchData (21) [ 79%] 55 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[f4/ee9bcd] process > librarySearchData (10) [ 81%] 56 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[bc/ae29dc] process > librarySearchData (35) [ 82%] 57 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[18/3ccc99] process > librarySearchData (55) [ 85%] 59 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[35/4f359c] process > librarySearchData (2) [ 86%] 60 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[8e/901314] process > librarySearchData (61) [ 88%] 61 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[98/e1ee69] process > librarySearchData (29) [ 89%] 62 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[0d/6c38a8] process > librarySearchData (56) [ 91%] 63 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[bd/d1708b] process > librarySearchData (6) [ 92%] 64 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[d2/b170a4] process > librarySearchData (34) [ 94%] 65 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[81/93cb88] process > librarySearchData (7) [ 95%] 66 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[b3/2f791a] process > librarySearchData (22) [ 97%] 67 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[b3/2f791a] process > librarySearchData (22) [ 97%] 67 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[58/dd88bc] process > librarySearchData (53) [ 98%] 68 of 69
[- ] process > librarymergeResults -
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (147)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[- ] process > librarymergeResults [ 0%] 0 of 1
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (148)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [ 0%] 0 of 1
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[- ] process > librarygetGNPSAnnotations -
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (148)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (149)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (150)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[cd/d3fda9] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (151)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[cd/d3fda9] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[ee/568970] process > createNetworkGraphML (1) [ 0%] 0 of 1
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (151)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[cd/d3fda9] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[ee/568970] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
executor > local (151)
[de/f56828] process > filesummary (1) [100%] 1 of 1 ✔
[66/b3e063] process > quantification_table_reform... [100%] 1 of 1 ✔
[72/cd0584] process > filter_spectra (1) [100%] 1 of 1 ✔
[61/70676d] process > librarySearchData (3) [100%] 69 of 69 ✔
[22/6a94fc] process > librarymergeResults [100%] 1 of 1 ✔
[c5/cf6a97] process > summaryLibrary (3) [100%] 69 of 69 ✔
[b6/784e72] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[bc/051636] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[46/7581dd] process > calculatePairs (1) [100%] 1 of 1 ✔
[30/2fac46] process > filterNetwork (1) [100%] 1 of 1 ✔
[a6/e6570b] process > createMetadataFile [100%] 1 of 1 ✔
[de/dd05ca] process > calculateGroupings (1) [100%] 1 of 1 ✔
[cd/d3fda9] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[ee/568970] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[48/4b332c] process > createTallRawData (1) [100%] 1 of 1 ✔
Completed at: 26-Jan-2025 11:14:12
Duration : 4m 36s
CPU hours : 0.5
Succeeded : 151
nf_cmd.sh 0000644 0000000 0000000 00000001201 14745413547 011346 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/a4c1ca4f1f8e4312b9204e23948bee6f/job_parameters.yaml -w /data/nf_data/server/nf_work/a4c1ca4f1f8e4312b9204e23948bee6f -with-report /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_report.html -with-timeline /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/a4c1ca4f1f8e4312b9204e23948bee6f/job_dag.html -with-weblog http://localhost:4000/nf_weblog/a4c1ca4f1f8e4312b9204e23948bee6f -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14745414170 011606 5 ustar root root nf_output/PHENOLICSDB.mgf.tsv 0000644 0000000 0000000 00000000001 14745413563 014642 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14745413564 022124 0 ustar root root
nf_output/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf.tsv 0000644 0000000 0000000 00000000001 14745413563 020303 0 ustar root root
nf_output/PSU-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14745413563 014450 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14745414175 014002 5 ustar root root nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14745413571 015264 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000262 14745413571 016630 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=6
TOLERANCE_PEAK=0.5
TOLERANCE_PM=0.05
PAIRS_MIN_COSINE=0.65
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=spectra_filtered.mgf
IDX_START=0
IDX_END=1092
nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00040223515 14745414175 021330 0 ustar root root
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Suspect related to NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C26H37NO8) with delta m/z 30.996 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+
nan
InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30) + 30.996 Da
312.7111111111111
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9536.0
9228.0
11164.0
10094.0
9766.0
11084.0
10674.0
15270.0
11366.0
17924.0
16180.0
11456.0
12348.0
18742.0
11566.0
10196.0
8634.0
18388.0
3934.0
4148.0
16752.0
16454.0
10792.0
10020.0
11814.0
16500.0
18552.0
11406.0
6108.0
16510.0
10326.0
15918.0
11100.0
19844.0
10058.0
9542.0
9686.0
10644.0
16636.0
9444.0
10868.0
15260.0
10848.0
12328.0
10288.0
18276.0
10932.0
9984.0
10964.0
10586.0
10690.0
10796.0
9966.0
10024.0
12284.0
9212.0
11216.0
17214.0
10842.0
10222.0
4068.0
9156.0
9392.0
155.9814
725.41
725.41
0
4
7166.177777777778
7166.177777777778
10741.777777777776
6335.111111111111
7015.555555555556
6073.777777777777
6720.888888888889
7069.333333333333
4800.0
8070.222222222223
7776.666666666667
7058.444444444444
6340.4
6529.533333333334
8628.6
7130.866666666667
7102.0
7265.666666666667
7896.666666666667
6797.25
7566.5
6797.076923076923
6689.714285714285
7857.333333333333
7409.777777777777
6114.0
6701.2
8318.57142857143
8801.6
6265.333333333333
8227.6
7432.0
6282.727272727273
6826.666666666667
6525.777777777777
6287.0
7151.636363636364
9081.555555555557
12102.0
9908.0
10688.0
4620.0
6216.0
8064.0
6524.0
5602.0
5204.0
4958.0
5730.0
4722.0
5324.0
4284.0
4542.0
8140.0
6338.0
5569.0
3948.0
3624.0
5016.0
6820.0
7196.0
6798.0
5580.0
7322.0
6494.0
5870.0
7584.0
5930.0
7154.0
7416.0
8446.0
6584.0
5611.333333333333
5004.0
6058.0
4752.0
5856.0
5462.0
4306.0
5844.0
6206.0
6624.0
7666.666666666667
3904.0
5236.0
7955.0
9068.0
10066.0
7892.0
5802.0
5766.0
9334.0
14074.0
14452.0
12436.0
6354.0
7084.0
7462.0
11990.0
8631.0
8948.0
8584.0
7658.0
7760.0
7544.0
9566.0
9820.0
7860.0
8024.0
5290.0
5650.0
5478.0
8612.0
9640.0
7402.0
8810.0
8808.0
7794.0
7642.0
7804.0
12102.0
9908.0
10688.0
4620.0
6216.0
8064.0
6524.0
5602.0
5204.0
4958.0
5730.0
4722.0
5324.0
4284.0
4542.0
8140.0
5318.0
6084.0
3948.0
3624.0
5016.0
6820.0
7196.0
6798.0
5580.0
7322.0
6494.0
5870.0
7584.0
5930.0
7154.0
7416.0
8446.0
6584.0
5628.0
5004.0
6058.0
4752.0
5856.0
5462.0
4306.0
5484.0
5844.0
7358.0
6206.0
6624.0
6802.0
5722.0
5054.0
3904.0
5236.0
7148.0
8294.0
9068.0
7616.0
10066.0
7892.0
5802.0
5766.0
9334.0
14074.0
14452.0
12436.0
6354.0
7084.0
7462.0
11990.0
8206.0
8948.0
8584.0
7658.0
7760.0
7544.0
9566.0
9820.0
9050.0
7860.0
8024.0
5290.0
5650.0
5478.0
8612.0
9056.0
9640.0
7402.0
8810.0
8808.0
7794.0
7642.0
7804.0
1230.6027
356.02
356.02
0
8
5844.066666666667
5844.066666666667
7566.888888888889
4420.222222222223
5933.111111111111
5122.0
6604.888888888889
5417.555555555556
5442.444444444444
6346.888888888889
6390.888888888889
5195.777777777777
5480.466666666666
6713.866666666667
5337.866666666667
6309.333333333333
5323.866666666667
5899.0
5700.666666666667
6164.75
7283.25
3618.0
7699.142857142857
6414.666666666667
4182.222222222223
4168.6
7596.6
7589.142857142857
8114.0
8304.0
8639.2
6655.5
4876.363636363636
704.5
3466.4444444444443
6684.6
7524.545454545455
7733.555555555556
6688.0
9568.0
10502.0
6584.0
8848.0
7340.0
8208.0
0.0
0.0
0.0
0.0
0.0
0.0
5196.0
11384.0
9604.0
5736.0
8898.0
0.0
9550.0
8932.0
9726.0
856.0
9550.0
3186.0
7848.0
6298.0
8870.0
8160.0
0.0
2158.0
12198.0
8264.0
504.0
4224.666666666667
0.0
9766.0
10118.0
0.0
11054.0
7538.0
4842.0
7472.0
8224.0
6158.666666666667
5210.0
8674.0
9572.0
10582.0
10140.0
8800.0
8900.0
2956.0
0.0
7950.0
4068.0
6706.0
6118.0
1110.0
5110.0
8986.0
3820.0
9322.0
7112.0
8022.0
9016.0
8754.0
0.0
10324.0
0.0
3794.0
6336.0
0.0
0.0
2932.0
8378.0
2686.0
4976.0
4890.0
9082.0
3184.0
5610.0
6688.0
9568.0
10502.0
6584.0
8848.0
7340.0
8208.0
0.0
0.0
0.0
0.0
0.0
0.0
5196.0
11384.0
9604.0
0.0
7516.0
0.0
9550.0
8932.0
9726.0
856.0
9550.0
3186.0
7848.0
6298.0
8870.0
8160.0
0.0
2158.0
12198.0
8264.0
504.0
4168.0
0.0
9766.0
10118.0
0.0
11054.0
7538.0
3356.0
4842.0
11472.0
7472.0
8224.0
6440.0
5150.0
10280.0
5210.0
8674.0
4006.0
10450.0
10582.0
8694.0
10140.0
8800.0
8900.0
2956.0
0.0
7950.0
4068.0
6706.0
6118.0
1110.0
5110.0
8986.0
6998.0
9322.0
7112.0
8022.0
9016.0
8754.0
0.0
10324.0
8030.0
0.0
3794.0
6336.0
0.0
0.0
2932.0
642.0
8378.0
2686.0
4976.0
4890.0
9082.0
3184.0
5610.0
717.5289
521.15
521.15
0
10
Suspect related to Spectral Match to 1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: C46H71NO5 / BUDDY: C39H76NO8P) with delta m/z -28.015 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
4811.488888888889
4811.488888888889
5022.0
4849.777777777777
5419.111111111111
4635.111111111111
4677.111111111111
4615.111111111111
4619.777777777777
4897.333333333333
4248.666666666667
5130.888888888889
4838.266666666666
4812.933333333333
4783.266666666666
4415.0
4949.6
5069.866666666667
4676.666666666667
5002.0
5070.75
5240.307692307692
4632.571428571428
4748.444444444444
4894.222222222223
4539.4
4447.0
4737.428571428572
4470.8
4393.0
4202.8
4596.666666666667
4828.545454545455
6742.0
4691.555555555556
4116.4
4259.636363636364
4876.222222222223
3860.0
4402.0
4802.0
3814.0
5482.0
4664.0
3550.0
7450.0
6976.0
3026.0
7122.0
4426.0
4022.0
4604.0
4872.0
4944.0
4961.0
4448.0
5640.0
4304.0
4704.0
5252.0
6694.0
4432.0
3966.0
3216.0
4084.0
3480.0
5092.0
6128.0
6438.0
5436.0
5246.0
5744.0
4280.0
3958.0
4156.0
4328.0
8792.0
4606.0
4346.0
4604.0
4640.0
3424.0
4602.666666666667
5274.0
3920.0
4749.0
4488.0
5434.0
2996.0
4386.0
3744.0
7738.0
4878.0
4904.0
5232.0
5584.0
6272.0
4424.0
4324.0
4886.0
4680.0
4694.0
4004.0
4690.0
5244.0
4518.0
5094.0
4134.0
5222.0
3050.0
4258.0
6246.0
3822.0
5264.0
3322.0
4288.0
5834.0
4738.0
6176.0
4696.0
3860.0
4402.0
4802.0
3814.0
5482.0
4664.0
3550.0
7450.0
6976.0
3026.0
7122.0
4426.0
4022.0
4604.0
4872.0
4944.0
5426.0
4714.0
5640.0
4304.0
4704.0
5252.0
6694.0
4432.0
3966.0
3216.0
4084.0
3480.0
5092.0
6128.0
6438.0
5436.0
5246.0
5744.0
3706.0
3958.0
4156.0
4328.0
8792.0
4606.0
4346.0
4802.0
4604.0
4496.0
4640.0
3424.0
5206.0
4332.0
4182.0
5274.0
3920.0
4468.0
4400.0
4488.0
5098.0
5434.0
2996.0
4386.0
3744.0
7738.0
4878.0
4904.0
5232.0
5584.0
6272.0
4424.0
4324.0
4516.0
4680.0
4694.0
4004.0
4690.0
5244.0
4518.0
5094.0
4134.0
4134.0
5222.0
3050.0
4258.0
6246.0
3822.0
5256.0
5264.0
3322.0
4288.0
5834.0
4738.0
6176.0
4696.0
305.2715
545.27
545.27
0
10
Suspect related to Spectral Match to cis-11,14-Eicosadienoic acid from NIST14 (predicted molecular formula SIRIUS: C20H37NO2 / BUDDY: C20H37NO2) with delta m/z 15.011 (putative explanation: ADP-ribosylation followed by conversion to hydroxamic acid via hydroxylamine|Leu/Ile->Lys substitution|Tyrosine oxidation to 2-aminotyrosine|unspecified; atomic difference: 1H,1N|1H,1N|1H,1N|1H,1N) [M-H2O+H]+
nan
nan
1255.0
1255.0
171.33333333333334
2541.1111111111118
1340.6666666666667
732.2222222222222
447.77777777777777
1146.0
1279.5555555555557
1482.6666666666667
1024.6666666666667
2384.0
1196.9333333333334
1122.7333333333331
1445.3333333333333
1169.2666666666669
1782.2666666666669
813.4666666666667
1295.7777777777778
920.25
1950.0
1140.4615384615386
1096.857142857143
528.6666666666666
1592.6666666666667
1559.6
1123.0
1414.857142857143
600.0
1199.6666666666667
590.4
604.1666666666666
1239.4545454545455
2536.5
1252.4444444444443
1329.2
952.7272727272727
1492.6666666666667
0.0
612.0
588.0
0.0
2830.0
206.0
4370.0
288.0
206.0
106.0
262.0
0.0
2670.0
198.0
102.0
748.0
1547.0
134.0
658.0
216.0
2276.0
0.0
6144.0
226.0
0.0
2200.0
0.0
3286.0
4512.0
0.0
0.0
0.0
0.0
6724.0
1164.0
3570.0
0.0
2762.0
202.0
2794.0
0.0
0.0
0.0
0.0
1212.0
90.0
3528.0
34.0
0.0
0.0
3674.0
792.0
2526.0
1820.0
0.0
0.0
342.0
92.0
3950.0
2432.0
3756.0
2942.0
146.0
208.0
2206.0
748.0
0.0
980.0
80.0
3238.0
226.0
2216.0
2374.0
0.0
242.0
286.0
2894.0
158.0
228.0
244.0
5294.0
2982.0
0.0
612.0
588.0
0.0
2830.0
206.0
4370.0
288.0
206.0
106.0
262.0
0.0
2670.0
198.0
102.0
748.0
3094.0
110.0
658.0
216.0
2276.0
0.0
6144.0
226.0
0.0
2200.0
0.0
3286.0
4512.0
0.0
0.0
0.0
0.0
6724.0
3066.0
3570.0
0.0
2762.0
202.0
2794.0
0.0
266.0
0.0
0.0
0.0
0.0
584.0
160.0
158.0
90.0
3528.0
898.0
0.0
0.0
68.0
0.0
3674.0
792.0
2526.0
1820.0
0.0
0.0
342.0
92.0
3950.0
2432.0
3756.0
336.0
146.0
208.0
2206.0
748.0
0.0
980.0
80.0
2154.0
3238.0
226.0
2216.0
2374.0
0.0
242.0
5548.0
286.0
2894.0
158.0
228.0
244.0
5294.0
2982.0
1012.6497
470.19
470.19
0
17
Suspect related to 1-Palmitoyl-sn-glycero-3-phosphocholine (predicted molecular formula SIRIUS: unknown / BUDDY: C29H46O7) with delta m/z 21.984 (putative explanation: Sodium adduct|glyoxal-derived AGE; atomic difference: -1H,1Na|2C,-2H) [2M+H]+
nan
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 21.984 Da
17218.244444444445
17218.244444444445
12973.111111111111
15333.333333333334
17105.777777777777
5040.444444444444
16066.444444444443
30200.88888888889
18704.666666666668
24763.33333333333
16308.444444444443
15686.0
12654.4
17879.0
21121.33333333333
17567.6
16538.4
17548.733333333334
14465.555555555557
11316.0
16468.5
18619.23076923077
21856.285714285717
20095.33333333333
20516.0
15747.4
15422.4
17847.428571428572
9051.2
11404.666666666666
17116.8
16832.166666666668
15601.636363636364
15866.5
17868.666666666668
22474.6
22080.0
17547.555555555555
0.0
8246.0
11062.0
9440.0
9202.0
8628.0
13514.0
13794.0
18818.0
4596.0
4962.0
3800.0
15588.0
12666.0
0.0
23122.0
14878.0
26724.0
13040.0
13210.0
13122.0
18182.0
17248.0
24264.0
12814.0
12338.0
13354.0
13686.0
14274.0
12504.0
11916.0
12982.0
14330.0
11928.0
20605.33333333333
13724.0
20526.0
21276.0
12872.0
4662.0
7290.0
15688.0
19522.0
32308.0
29572.666666666668
17352.0
17588.0
20791.0
28512.0
12944.0
16008.0
15334.0
18854.0
14622.0
24676.0
15786.0
17760.0
21088.0
19400.0
29946.0
16734.0
21448.0
20914.0
7390.0
7310.0
0.0
25336.0
20314.0
20610.0
35380.0
31612.0
26434.0
21208.0
22216.0
26880.0
25904.0
26162.0
20030.0
20724.0
19072.0
15230.0
17598.0
0.0
8246.0
11062.0
9440.0
9202.0
8628.0
13514.0
13794.0
18818.0
4596.0
4962.0
3800.0
15588.0
12666.0
0.0
23122.0
14882.0
29276.0
13040.0
13210.0
13122.0
18182.0
17248.0
24264.0
12814.0
12338.0
13354.0
13686.0
14274.0
12504.0
11916.0
12982.0
14330.0
11928.0
14644.0
13724.0
20526.0
21276.0
12872.0
4662.0
7290.0
5354.0
15688.0
14874.0
19522.0
32308.0
28380.0
41818.0
24172.0
17352.0
17588.0
25308.0
29180.0
28512.0
12402.0
12944.0
16008.0
15334.0
18854.0
14622.0
24676.0
15786.0
17760.0
21088.0
19400.0
29946.0
16734.0
15504.0
20914.0
7390.0
7310.0
0.0
25336.0
20314.0
20610.0
35030.0
35380.0
31612.0
26434.0
21208.0
22216.0
26880.0
27392.0
25904.0
26162.0
20030.0
20724.0
19072.0
15230.0
17598.0
132.0532
56.35
56.35
0
23
Massbank:PB000459 Asparagine|2,4-diamino-4-oxobutanoic acid
C(C(C(=O)O)N)C(=O)N
1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
3857.8
3857.8
3151.1111111111118
4640.888888888889
4573.333333333333
2514.0
3376.8888888888887
3221.1111111111118
4111.777777777777
3054.6666666666665
5771.333333333333
4162.888888888889
5073.466666666666
4200.533333333334
2299.4
4024.533333333333
3484.6
4064.266666666667
2910.6666666666665
3502.0
3666.75
3669.538461538461
4580.571428571428
4628.444444444444
3928.222222222222
4536.2
4115.0
2909.428571428572
4297.2
4562.666666666667
2873.6
3735.0
3887.272727272728
2877.5
3602.4444444444443
5314.6
4553.454545454545
2911.777777777778
4468.0
3090.0
4410.0
7256.0
5568.0
5494.0
6536.0
6346.0
7396.0
4520.0
0.0
3634.0
3578.0
5420.0
3916.0
5412.0
4194.0
6123.0
5038.0
6318.0
4012.0
3072.0
3870.0
5398.0
6618.0
6392.0
7828.0
4056.0
5612.0
5266.0
0.0
3166.0
5236.0
7194.0
3336.0
6504.0
7774.0
6552.0
2818.0
2856.0
5196.0
4520.0
4320.0
0.0
3118.6666666666665
4660.0
5234.0
3956.0
4012.0
5380.0
5182.0
4010.0
3734.0
2924.0
3472.0
1620.0
2898.0
3212.0
184.0
3336.0
2392.0
702.0
1158.0
1146.0
1364.0
1420.0
2332.0
2728.0
0.0
1366.0
1356.0
2466.0
1320.0
2582.0
388.0
1226.0
6212.0
5016.0
5034.0
6388.0
0.0
5476.0
4468.0
3090.0
4410.0
7256.0
5568.0
5494.0
6536.0
6346.0
7396.0
4520.0
0.0
3634.0
3578.0
5420.0
3916.0
5412.0
4810.0
6870.0
5038.0
6318.0
4012.0
3072.0
3870.0
5398.0
6618.0
6392.0
7828.0
4056.0
5612.0
5266.0
0.0
3166.0
5236.0
7194.0
3020.0
6504.0
7774.0
6552.0
2818.0
2856.0
5196.0
2490.0
4520.0
3578.0
4320.0
0.0
3192.0
4498.0
5376.0
4660.0
5234.0
4678.0
3632.0
4012.0
4280.0
5380.0
5182.0
4010.0
3734.0
2924.0
3472.0
1620.0
2898.0
3212.0
184.0
3336.0
2392.0
188.0
1158.0
1146.0
1364.0
1420.0
2332.0
2728.0
0.0
1486.0
1366.0
1356.0
2466.0
1320.0
2582.0
388.0
1216.0
1226.0
6212.0
5016.0
5034.0
6388.0
0.0
5476.0
3838.6735
351.96
351.96
0
1
65428.333333333336
65428.333333333336
71776.44444444444
52120.0
57386.0
63132.22222222222
74884.22222222222
64663.55555555556
61856.444444444445
62175.55555555556
90058.66666666667
56230.22222222222
62478.0
76861.6
56945.4
63972.6
63811.0
68501.4
59076.88888888889
69699.75
48484.75
32248.0
61544.0
84816.0
56748.0
76632.8
98555.2
76484.85714285714
111828.4
77549.66666666667
0.0
70934.66666666667
0.0
31.5
112032.66666666669
113837.2
94656.54545454546
91625.33333333331
125538.0
104890.0
0.0
49428.0
0.0
115634.0
71966.0
0.0
0.0
0.0
0.0
164642.0
95368.0
113208.0
85404.0
113664.0
0.0
111148.0
0.0
86850.0
0.0
69524.0
0.0
113544.0
133966.0
99156.0
63454.0
95566.0
77466.0
0.0
154.0
154996.0
0.0
0.0
114739.33333333331
109024.0
103446.0
81814.0
0.0
98754.0
117286.0
0.0
114864.0
0.0
61768.0
102456.0
94044.0
82440.0
91424.0
104440.0
113588.0
95712.0
102220.0
0.0
101930.0
96424.0
62056.0
0.0
0.0
66980.0
90730.0
36871.0
94776.0
0.0
0.0
88680.0
106780.0
68822.0
89512.0
72528.0
89572.0
0.0
146134.0
0.0
103644.0
0.0
126964.0
0.0
93980.0
42296.0
224.0
92588.0
125538.0
104890.0
0.0
49428.0
0.0
115634.0
71966.0
0.0
0.0
0.0
0.0
164642.0
95368.0
113208.0
85404.0
113664.0
0.0
95072.0
0.0
86850.0
0.0
69524.0
0.0
113544.0
133966.0
99156.0
63454.0
95566.0
77466.0
0.0
154.0
154996.0
0.0
0.0
128014.0
109024.0
103446.0
81814.0
0.0
98754.0
117286.0
98828.0
0.0
0.0
114864.0
0.0
93760.0
117376.0
127224.0
102456.0
94044.0
91544.0
89900.0
91424.0
74980.0
104440.0
113588.0
95712.0
102220.0
0.0
101930.0
96424.0
62056.0
0.0
0.0
66980.0
90730.0
73742.0
94776.0
0.0
0.0
88680.0
106780.0
68822.0
89512.0
0.0
72528.0
89572.0
0.0
146134.0
0.0
103644.0
0.0
0.0
126964.0
0.0
93980.0
42296.0
224.0
92588.0
785.5918
502.51
502.51
0
25
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C45H80N5O4P / BUDDY: C44H84NO8P) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M+H]+
nan
nan
24007.88888888889
24007.88888888889
15084.222222222224
28718.88888888889
25858.0
20257.555555555555
19094.222222222223
31376.444444444445
24588.0
23790.222222222223
23918.666666666668
27392.666666666668
24357.533333333333
24598.0
23068.13333333333
23387.066666666666
26159.266666666663
22477.33333333333
22308.0
22055.5
24704.75
24956.153846153848
26476.85714285714
22792.0
25911.555555555555
24039.0
23143.4
23704.571428571428
18896.8
20654.33333333333
21422.4
20010.0
25300.0
28641.5
22892.0
26565.6
24867.454545454544
25316.0
13254.0
14978.0
14652.0
20650.0
34562.0
17766.0
33066.0
25172.0
22358.0
21174.0
19966.0
17652.0
25352.0
18274.0
20330.0
32604.0
28030.0
29756.0
24378.0
18440.0
28204.0
19464.0
40106.0
21164.0
20532.0
28924.0
19070.0
26500.0
35244.0
22772.0
16876.0
16060.0
15820.0
37820.0
25677.33333333333
31842.0
25910.0
29768.0
21814.0
29228.0
20394.0
19060.0
20832.0
30020.0
27517.33333333333
23402.0
30648.0
20224.0
22778.0
22164.0
33398.0
21900.0
30156.0
26538.0
13842.0
15358.0
14918.0
22710.0
36190.0
27234.0
33354.0
29312.0
19318.0
15376.0
24526.0
16258.0
15152.0
19044.0
16440.0
27702.0
24914.0
24634.0
26686.0
20810.0
17268.0
17674.0
28324.0
20550.0
21740.0
19420.0
39386.0
24618.0
13254.0
14978.0
14652.0
20650.0
34562.0
17766.0
33066.0
25172.0
22358.0
21174.0
19966.0
17652.0
25352.0
18274.0
20330.0
32604.0
38696.0
35422.0
24378.0
18440.0
28204.0
19464.0
40106.0
21164.0
20532.0
28924.0
19070.0
26500.0
35244.0
22772.0
16876.0
16060.0
15820.0
37820.0
29696.0
31842.0
25910.0
29768.0
21814.0
29228.0
20394.0
17744.0
19060.0
17364.0
20832.0
30020.0
33464.0
29592.0
24090.0
23402.0
30648.0
19114.0
19882.0
22778.0
20566.0
22164.0
33398.0
21900.0
30156.0
26538.0
13842.0
15358.0
14918.0
22710.0
36190.0
27234.0
33354.0
21962.0
19318.0
15376.0
24526.0
16258.0
15152.0
19044.0
16440.0
29974.0
27702.0
24914.0
24634.0
26686.0
20810.0
17268.0
36662.0
17674.0
28324.0
20550.0
21740.0
19420.0
39386.0
24618.0
517.316
473.68
473.68
0
19
Suspect related to 1-Myristoyl-sn-glycero-3-phosphocholine (predicted molecular formula SIRIUS: C26H48NO7P / BUDDY: C28H43N3O6) with delta m/z 50.016 (putative explanation: Pro->Phe substitution|unspecified; atomic difference: 4C,2H|4C,2H) [M+H]+
nan
InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 + 50.016 Da
5995.311111111111
5995.311111111111
6572.666666666667
4422.666666666667
4670.222222222223
5263.777777777777
7046.666666666667
7709.111111111111
6708.0
5728.444444444444
7011.777777777777
4819.777777777777
5746.533333333334
6278.8
5960.6
6476.666666666667
5601.133333333333
5908.133333333333
5988.222222222223
6175.5
5456.0
4954.923076923077
7381.714285714285
6990.0
5592.666666666667
5829.0
7158.8
4774.857142857143
4584.4
6962.333333333333
7300.0
7359.0
6397.636363636364
1191.5
7690.222222222223
7477.2
7614.727272727273
4184.0
3674.0
8018.0
7304.0
6002.0
5726.0
3576.0
9120.0
0.0
0.0
6476.0
0.0
7328.0
8194.0
6694.0
6072.0
7936.0
8224.0
7548.0
6870.0
5622.0
5804.0
6756.0
0.0
6902.0
6904.0
8448.0
6448.0
7496.0
1584.0
7552.0
6228.0
7118.0
6180.0
0.0
7575.333333333333
4832.0
8422.0
6804.0
0.0
2968.0
6690.0
8890.0
7596.0
7426.0
7092.666666666667
9754.0
3428.0
8031.0
7870.0
2706.0
7034.0
7874.0
7482.0
0.0
6014.0
7178.0
7440.0
5546.0
0.0
6916.0
1216.0
4348.0
7774.0
5240.0
5910.0
5858.0
7626.0
8052.0
1722.0
8892.0
7094.0
6448.0
7296.0
8070.0
7558.0
7166.0
7706.0
7286.0
8066.0
5714.0
0.0
5676.0
3674.0
8018.0
7304.0
6002.0
5726.0
3576.0
9120.0
0.0
0.0
6476.0
0.0
7328.0
8194.0
6694.0
6072.0
7936.0
7874.0
8016.0
6870.0
5622.0
5804.0
6756.0
0.0
6902.0
6904.0
8448.0
6448.0
7496.0
1584.0
7552.0
6228.0
7118.0
6180.0
0.0
7206.0
4832.0
8422.0
6804.0
0.0
2968.0
6690.0
6904.0
8890.0
8574.0
7596.0
7426.0
6870.0
8616.0
7080.0
9754.0
3428.0
7750.0
7554.0
7870.0
8508.0
2706.0
7034.0
7874.0
7482.0
0.0
6014.0
7178.0
7440.0
5546.0
0.0
6916.0
1216.0
8696.0
7774.0
5240.0
5910.0
5858.0
7626.0
8052.0
1722.0
6658.0
8892.0
7094.0
6448.0
7296.0
8070.0
7558.0
0.0
7166.0
7706.0
7286.0
8066.0
5714.0
0.0
5676.0
834.525
726.5
726.5
0
10
Suspect related to 2-amino-3-({[3-(hexadecanoyloxy)-2-[octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid (predicted molecular formula SIRIUS: C39H75N6O11P / BUDDY: C43H78O15) with delta m/z 75.032 (putative explanation: unspecified|unspecified; atomic difference: 2C,5H,1N,2O|3H,4N,1O) [M+H]+
nan
nan
2361.911111111111
2361.911111111111
2620.8888888888887
2445.777777777778
2846.8888888888887
2075.555555555556
1930.4444444444443
3165.555555555556
2249.333333333333
2142.8888888888887
1968.0
2173.777777777778
2303.2
2255.0
2527.5333333333333
2050.266666666667
2597.6
2437.866666666667
2196.222222222222
2113.75
2199.5
2596.0
2112.8571428571427
3145.333333333333
3032.4444444444443
2227.2
1864.2
1892.571428571429
1763.2
1855.0
1843.6
1911.0
2368.181818181818
3614.3333333333335
1812.6666666666667
2072.8
1940.3636363636365
3629.777777777778
2112.0
1604.0
1502.0
1504.0
2854.0
1654.0
1796.0
3960.0
4486.0
1710.0
4882.0
1862.0
1818.0
1640.0
1786.0
2328.0
2648.0
1826.0
2966.0
2736.0
1642.0
1856.0
2672.0
2276.0
1904.0
2662.0
1764.0
1660.0
1430.0
3246.0
3376.0
1900.0
1756.0
3204.0
2078.0
1460.0
1780.0
2658.0
4234.0
1620.0
1430.0
1758.0
2312.0
2216.0
3022.0
2032.0
1932.0
1770.0
1822.0
1794.0
1718.0
1758.0
1906.0
3366.0
2000.0
7346.0
1992.0
4220.0
3482.0
1606.0
2078.0
2633.0
2606.0
1784.0
1470.0
1674.0
1840.0
1820.0
2122.0
1526.0
8328.0
1468.0
1684.0
3898.0
1876.0
2262.0
1870.0
1752.0
2272.0
2042.0
2570.0
1586.0
2112.0
1604.0
1502.0
1504.0
2854.0
1654.0
1796.0
3960.0
4486.0
1710.0
4882.0
1862.0
1818.0
1640.0
1786.0
2328.0
3018.0
1766.0
2966.0
2736.0
1642.0
1856.0
2672.0
2276.0
1904.0
2662.0
1764.0
1660.0
1430.0
3246.0
3376.0
1900.0
1756.0
3204.0
2028.0
1460.0
1780.0
2658.0
4234.0
1620.0
1430.0
2248.0
1758.0
2278.0
2312.0
2216.0
5964.0
1958.0
1886.0
2032.0
1932.0
1716.0
1564.0
1822.0
1976.0
1794.0
1718.0
1758.0
1906.0
3366.0
2000.0
7346.0
1992.0
4220.0
3482.0
1606.0
2078.0
2024.0
2606.0
1784.0
1470.0
1674.0
1840.0
1820.0
2122.0
1386.0
1526.0
8328.0
1468.0
1684.0
3898.0
1876.0
3242.0
2262.0
1870.0
1752.0
2272.0
2042.0
2570.0
1586.0
87.0159
390.0
390.0
0
4
651.2666666666667
651.2666666666667
990.6666666666666
432.44444444444446
1110.6666666666667
816.0
300.0
286.0
520.4444444444445
723.1111111111111
519.3333333333334
814.0
668.3333333333334
546.5333333333333
738.9333333333333
670.3333333333334
704.5333333333333
578.9333333333333
1138.2222222222222
225.0
895.5
917.5384615384615
528.0
666.4444444444445
645.5555555555555
595.6
220.6
544.5714285714286
450.0
87.0
534.8
387.0
600.3636363636364
1880.1666666666667
120.22222222222224
668.2
651.4545454545455
492.0
0.0
0.0
532.0
0.0
0.0
330.0
0.0
2034.0
4712.0
0.0
5658.0
0.0
0.0
0.0
0.0
0.0
0.0
1015.0
0.0
522.0
1800.0
0.0
0.0
2106.0
0.0
1882.0
0.0
0.0
0.0
0.0
5264.0
0.0
0.0
0.0
148.0
0.0
216.0
0.0
0.0
0.0
0.0
0.0
2370.0
0.0
874.0
0.0
0.0
1012.0
0.0
0.0
650.0
578.0
672.0
0.0
1920.0
748.0
452.0
3118.0
0.0
0.0
1580.0
0.0
1454.0
1686.0
0.0
0.0
0.0
330.0
0.0
0.0
1856.0
0.0
174.0
632.0
0.0
0.0
0.0
2142.0
0.0
1814.0
4262.0
0.0
0.0
0.0
532.0
0.0
0.0
330.0
0.0
2034.0
4712.0
0.0
5658.0
0.0
0.0
0.0
0.0
0.0
0.0
474.0
0.0
522.0
1800.0
0.0
0.0
2106.0
0.0
1882.0
0.0
0.0
0.0
0.0
5264.0
0.0
0.0
0.0
444.0
0.0
216.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
2370.0
0.0
244.0
0.0
1556.0
0.0
0.0
2378.0
2024.0
0.0
0.0
0.0
650.0
578.0
672.0
0.0
1920.0
748.0
452.0
3118.0
0.0
0.0
1580.0
0.0
1454.0
1686.0
0.0
0.0
0.0
330.0
0.0
0.0
0.0
1856.0
0.0
174.0
632.0
0.0
0.0
0.0
0.0
2142.0
0.0
1814.0
4262.0
0.0
755.5136
352.1
352.1
0
1
4090.3333333333335
4090.3333333333335
3810.8888888888887
3198.6666666666665
3121.333333333333
3932.6666666666665
4375.777777777777
4179.555555555556
2849.777777777778
3952.444444444444
7749.555555555556
3732.6666666666665
4664.2
3627.6
3979.2
4007.266666666667
4041.6
4222.133333333333
3375.777777777778
3416.25
3521.5
3779.230769230769
4658.571428571428
3892.8888888888887
4324.0
5108.0
4753.4
3991.428571428572
4257.6
3998.6666666666665
4201.6
4159.166666666667
2863.454545454545
3108.833333333333
3735.3333333333335
5633.2
5226.181818181818
3965.555555555556
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4212.0
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3312.0
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7348.0
6332.0
6898.0
4846.0
4054.0
4058.0
297.0883
258.66
258.66
0
31
2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)
295.6
295.6
1250.4444444444443
242.66666666666663
0.0
52.66666666666666
93.11111111111111
0.0
83.33333333333333
85.55555555555556
53.55555555555556
1094.6666666666667
45.266666666666666
448.06666666666666
393.4666666666666
402.1333333333333
387.9333333333333
96.73333333333332
1242.4444444444443
33.25
1354.25
83.38461538461539
115.14285714285714
18.22222222222222
35.55555555555556
75.8
30.6
126.28571428571428
94.8
47.66666666666666
96.4
19.33333333333333
116.9090909090909
1739.1666666666667
53.55555555555556
15.6
144.1818181818182
83.33333333333333
0.0
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156.0
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482.0
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3733.6222
338.28
338.28
0
1
4981.4
4981.4
5117.333333333333
4970.0
5474.444444444444
4789.777777777777
4999.777777777777
4894.888888888889
4805.777777777777
4807.111111111111
5382.444444444444
4572.444444444444
4969.4
5035.6
4939.2
4901.2
4817.6
5225.4
4648.666666666667
5152.0
5011.75
4956.923076923077
4792.285714285715
5168.222222222223
5072.0
4855.6
5009.6
5196.857142857143
4944.8
4581.333333333333
4933.6
4860.666666666667
4974.545454545455
4879.666666666667
4508.888888888889
5488.8
5432.181818181818
4957.777777777777
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138.9557
738.21
738.21
0
9
5926.133333333333
5926.133333333333
5829.333333333333
5399.333333333333
5512.666666666667
5292.222222222223
6814.0
7081.555555555556
6312.666666666667
5169.333333333333
6872.444444444444
4977.777777777777
6146.4
6355.2
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6055.266666666666
5768.866666666667
5954.266666666666
5240.444444444444
6105.75
5704.25
5783.384615384615
6670.0
7360.0
5987.333333333333
5342.6
6046.2
5117.142857142857
4300.4
5625.666666666667
6151.2
6203.0
7314.727272727273
4036.3333333333335
5716.444444444444
7464.4
6835.636363636364
4746.888888888889
1232.0
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0.0
5584.666666666667
3086.0
8936.0
6570.0
176.0
3444.0
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6963.333333333333
8126.0
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0.0
5232.0
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6570.0
176.0
3444.0
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4084.0
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8968.0
7438.0
7662.0
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2990.0
6400.0
6812.0
7544.0
6616.0
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6974.0
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6812.0
6714.0
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5220.0
0.0
6088.0
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6070.0
4298.0
6278.0
6072.0
5656.0
1356.0
5522.0
3056.0
7266.0
6170.0
3452.0
6508.0
4724.0
284.0
5916.0
5486.0
6190.0
6594.0
6874.0
6644.0
2648.0
572.2959
473.49
473.49
0
10
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C32H46O10 / BUDDY: C32H46O10) with delta m/z 106.026 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+
nan
nan
5163.577777777778
5163.577777777778
4209.777777777777
6221.555555555556
5570.444444444444
3747.1111111111113
4862.444444444444
5119.333333333333
5623.333333333333
3656.222222222222
7170.222222222223
5455.333333333333
6338.2
5622.8
3529.733333333333
5214.0
4903.0
5373.733333333334
4118.666666666667
4959.5
5271.25
5638.615384615385
5712.571428571428
5074.0
5015.777777777777
5371.0
5549.6
4643.428571428572
5186.4
5887.333333333333
4948.4
4558.0
4842.909090909091
4474.0
4762.888888888889
6850.0
6350.0
3983.555555555556
6744.0
5060.0
5616.0
8636.0
6270.0
6320.0
7858.0
6360.0
9008.0
4786.0
6318.0
4090.0
5546.0
6132.0
5884.0
6424.0
5637.0
7499.0
5590.0
6940.0
5766.0
2208.0
4292.0
6380.0
8824.0
7388.0
9044.0
5792.0
6640.0
5874.0
0.0
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6364.666666666667
6990.0
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6890.0
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3656.0
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3989.3333333333335
7880.0
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508.0
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508.0
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2244.0
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6434.0
964.0
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960.1686
351.87
351.87
0
1
8015.177777777778
8015.177777777778
5897.555555555556
11282.222222222224
6620.0
4874.444444444444
6266.444444444444
6698.444444444444
9705.777777777776
5055.555555555556
9876.666666666666
13874.666666666666
9465.733333333334
8601.466666666667
5978.333333333333
7613.2
8387.0
8045.333333333333
6260.222222222223
6444.0
9531.75
8322.923076923076
11690.857142857143
7015.333333333333
6619.111111111111
8387.6
8244.8
8307.142857142857
6845.6
10348.0
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8479.272727272728
7757.833333333333
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8614.0
8088.727272727273
7585.333333333333
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6274.666666666667
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16676.0
13452.0
1917.8299
337.91
337.91
0
1
12130.111111111111
12130.111111111111
6865.555555555556
18696.0
11649.777777777776
9346.444444444443
8531.777777777777
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27
Suspect related to 1-Behenoyl-2-hydroxy-sn-glycero-3-phosphocholine (predicted molecular formula SIRIUS: C29H41N7O2 / BUDDY: C26H50NO7P) with delta m/z -60.093 (putative explanation: unspecified; atomic difference: unspecified) [M+Na]+
nan
InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/t29-/m1/s1 - 60.093 Da
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1381.3333333333333
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990.0
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1994.0
1390.0
1820.0
1196.0
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2152.0
1010.0
197.0477
374.53
374.53
0
4
4517.911111111112
4517.911111111112
2207.1111111111118
7788.666666666667
4578.222222222223
3103.555555555556
3593.555555555556
5297.777777777777
3260.222222222222
4604.0
7058.222222222223
3687.777777777778
4478.133333333333
5108.866666666667
3966.733333333333
4142.466666666666
4966.866666666667
4444.4
4522.444444444444
4731.5
2470.0
3485.538461538461
5174.0
4928.222222222223
4124.222222222223
4541.6
5284.4
6719.428571428572
6020.4
3562.6666666666665
1535.6
2807.1666666666665
1947.636363636364
2537.6666666666665
3844.444444444444
8823.6
9944.545454545454
3296.4444444444443
4964.0
2406.0
0.0
1186.0
4916.0
6326.0
5714.0
0.0
0.0
438.0
0.0
2100.0
12180.0
2106.0
2728.0
8812.0
2996.0
8912.0
0.0
2282.0
3842.0
1878.0
10648.0
7734.0
3704.0
15104.0
4996.0
5324.0
7514.0
0.0
0.0
3320.0
0.0
6048.0
9580.666666666666
5900.0
6626.0
10600.0
3398.0
11830.0
2928.0
3240.0
4354.0
1548.0
2999.333333333333
3114.0
4666.0
4504.0
3422.0
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17308.0
1990.0
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0.0
4054.0
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0.0
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4816.0
3897.0
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0.0
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2708.0
0.0
6090.0
2438.0
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6088.0
0.0
2188.0
2018.0
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2278.0
3290.0
2194.0
0.0
5396.0
4964.0
2406.0
0.0
1186.0
4916.0
6326.0
5714.0
0.0
0.0
438.0
0.0
2100.0
12180.0
2106.0
2728.0
8812.0
5992.0
11450.0
0.0
2282.0
3842.0
1878.0
10648.0
7734.0
3704.0
15104.0
4996.0
5324.0
7514.0
0.0
0.0
3320.0
0.0
6048.0
19662.0
5900.0
6626.0
10600.0
3398.0
11830.0
2928.0
3328.0
3240.0
0.0
4354.0
1548.0
2338.0
5752.0
6374.0
3114.0
4666.0
3400.0
5922.0
3422.0
3086.0
2340.0
17308.0
1990.0
10772.0
0.0
4054.0
2100.0
3020.0
0.0
6132.0
19928.0
4816.0
3568.0
6482.0
0.0
3852.0
3456.0
5026.0
2708.0
0.0
3260.0
6090.0
2438.0
2976.0
6088.0
0.0
2188.0
4226.0
2018.0
11418.0
2278.0
3290.0
2194.0
0.0
5396.0
521.3474
724.49
724.49
0
19
Suspect related to Massbank:RP012103 PC(16:0/0:0)|Palmitoyllysolectithin|(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (predicted molecular formula SIRIUS: C26H52NO7P / BUDDY: C26H52NO7P) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+
nan
1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 26.016 Da
3600.0
3600.0
7698.0
2940.0
2214.8888888888887
7451.111111111111
2058.222222222222
3046.0
2730.0
2342.4444444444443
2748.4444444444443
2770.8888888888887
3272.266666666667
3106.0
4421.733333333334
3724.4
3600.9333333333334
3474.6666666666665
4578.666666666667
4784.0
2979.25
3896.4615384615386
2742.285714285714
3016.4444444444443
3994.222222222222
3750.2
2652.6
3387.428571428572
6165.2
2991.333333333333
5041.6
3235.0
4477.454545454545
4105.166666666667
3598.0
2154.0
2138.0
3916.0
8286.0
6346.0
7160.0
2870.0
2360.0
2224.0
2230.0
2818.0
2224.0
7656.0
7796.0
5308.0
1712.0
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2190.0
2394.0
2572.0
1946.0
2688.0
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2764.0
1814.0
2776.0
2220.0
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2182.0
1728.0
1508.0
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2572.0
9872.0
6600.0
6208.0
2996.0
3310.0
2052.0
3138.0
2124.0
1880.0
7026.0
5836.0
2088.0
1704.0
2226.0
2962.0
2100.0
1876.0
1870.0
1870.0
2518.0
1950.0
2606.0
1692.0
3022.0
7454.0
8100.0
9256.0
4330.0
4440.0
3384.0
1910.0
2610.0
1838.0
9374.0
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8920.0
2036.0
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3650.0
4430.0
3614.0
3156.0
4080.0
2528.0
2826.0
3096.0
4574.0
4460.0
3968.0
3910.0
3306.0
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6346.0
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2870.0
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2224.0
2230.0
2818.0
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7656.0
7796.0
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1712.0
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2190.0
2394.0
3248.0
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1814.0
2776.0
2220.0
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2182.0
1728.0
1508.0
2354.0
2572.0
9872.0
6600.0
6208.0
2996.0
1804.0
2052.0
3138.0
2124.0
1880.0
7026.0
5836.0
5792.0
2088.0
1896.0
1704.0
2226.0
2584.0
2334.0
1782.0
2100.0
1876.0
1864.0
1736.0
1870.0
2004.0
2518.0
1950.0
2606.0
1692.0
3022.0
7454.0
8100.0
9256.0
4330.0
4440.0
3384.0
1910.0
1772.0
1838.0
9374.0
9352.0
8920.0
2036.0
2450.0
2552.0
4438.0
3650.0
4430.0
3614.0
3156.0
4080.0
2528.0
3448.0
2826.0
3096.0
4574.0
4460.0
3968.0
3910.0
3306.0
276.2086
457.45
457.45
0
10
Suspect related to Spectral Match to Monolinolenin (9c,12c,15c) from NIST14 (predicted molecular formula SIRIUS: C18H32O4 / BUDDY: C18H28O2) with delta m/z -76.052 (putative explanation: nan (reverse)|nan (reverse); atomic difference: -1C,-6H,-3N,-1O|-3C,-8H,-2O) [M+H]+
nan
nan
3880.133333333333
3880.133333333333
6922.0
3585.777777777778
2224.8888888888887
2936.4444444444443
2657.333333333333
3506.0
4463.555555555556
3956.0
4930.444444444444
3618.8888888888887
3283.4666666666667
3990.266666666667
4366.666666666667
4055.733333333333
3672.6666666666665
3912.0
3739.777777777778
3391.25
3553.0
3859.230769230769
4062.571428571429
3844.8888888888887
5023.111111111111
3555.0
4007.6
3707.714285714286
5110.8
3392.333333333333
3651.6
3639.0
3728.727272727273
3079.6666666666665
3916.222222222222
4691.8
4329.272727272727
3735.555555555556
5370.0
5014.0
6220.0
4068.0
2872.0
2322.0
1746.0
2320.0
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2732.0
2186.0
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2236.0
1780.0
2730.0
3039.0
5062.0
2818.0
4094.0
3514.0
2802.0
2674.0
4828.0
4696.0
4932.0
4616.0
3018.0
3508.0
2714.0
5478.0
6454.0
6674.0
3096.0
4450.666666666667
3212.0
3214.0
3120.0
1154.0
3058.0
3676.0
2650.0
3066.0
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11128.0
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7670.0
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5740.0
2348.0
2814.0
2292.0
3326.0
3054.0
3272.0
3752.0
2572.0
2716.0
3236.0
3406.0
5928.0
4442.0
5154.0
4814.0
3548.0
8074.0
2378.0
6004.0
4648.0
4168.0
3798.0
5370.0
5014.0
6220.0
4068.0
2872.0
2322.0
1746.0
2320.0
1668.0
2732.0
2186.0
2264.0
2260.0
2236.0
1780.0
2730.0
3194.0
3308.0
2818.0
4094.0
3514.0
2802.0
2674.0
4828.0
4696.0
4932.0
4616.0
3018.0
3508.0
2714.0
5478.0
6454.0
6674.0
3096.0
4922.0
3212.0
3214.0
3120.0
1154.0
3058.0
3676.0
2860.0
2650.0
2884.0
3066.0
3722.0
2814.0
5570.0
6816.0
4040.0
3366.0
3098.0
4730.0
5644.0
4016.0
3900.0
5758.0
3022.0
4472.0
3222.0
11128.0
8290.0
7670.0
3670.0
2370.0
5740.0
2348.0
2162.0
2292.0
3326.0
3054.0
3272.0
3752.0
2572.0
2716.0
3574.0
3236.0
3406.0
5928.0
4442.0
5154.0
4814.0
3466.0
3548.0
8074.0
2378.0
6004.0
4648.0
4168.0
3798.0
190.0951
235.68
235.68
0
31
19935.62222222222
19935.62222222222
21488.666666666668
18409.555555555555
19260.444444444445
19142.444444444445
19588.0
20195.777777777777
19239.777777777777
21565.555555555555
20558.666666666668
19907.33333333333
19994.266666666663
20841.93333333333
18970.666666666668
19210.2
19964.2
20632.466666666667
19329.555555555555
20597.5
19713.0
18696.76923076923
23877.42857142857
24013.555555555555
19044.666666666668
18479.0
18838.6
18122.285714285717
21502.8
16948.333333333332
17806.4
19295.166666666668
21027.454545454544
21524.0
16264.888888888889
24920.0
21022.36363636364
16445.333333333332
17566.0
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10744.0
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11206.0
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21684.0
28936.0
16565.0
21056.0
23790.0
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25652.0
15440.0
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8562.0
13592.0
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21549.33333333333
8290.0
24378.0
23376.0
26942.0
20846.0
27150.0
21736.0
25482.0
18090.0
21561.33333333333
24418.0
11360.0
18393.0
22368.0
19626.0
28222.0
15326.0
21278.0
24704.0
22286.0
21590.0
26644.0
25454.0
16654.0
18148.0
10672.0
20630.0
16242.0
23242.0
17032.0
14640.0
20386.0
17040.0
14728.0
11454.0
20526.0
11036.0
13730.0
27128.0
14300.0
24080.0
16014.0
18976.0
17034.0
23550.0
30094.0
9254.0
17566.0
22902.0
18686.0
15322.0
19396.0
19666.0
10744.0
20942.0
17562.0
11206.0
22360.0
19550.0
21756.0
17232.0
21684.0
28936.0
16882.0
16824.0
23790.0
17552.0
18856.0
25652.0
15440.0
36998.0
21278.0
26350.0
19736.0
8562.0
13592.0
32806.0
21474.0
19542.0
22708.0
16214.0
26542.0
8290.0
24378.0
23376.0
26942.0
20846.0
27150.0
16256.0
21736.0
16248.0
25482.0
18090.0
21274.0
21850.0
25288.0
24418.0
11360.0
17484.0
18994.0
22368.0
17792.0
19626.0
28222.0
15326.0
21278.0
24704.0
22286.0
21590.0
26644.0
25454.0
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18148.0
10672.0
22486.0
16242.0
23242.0
17032.0
14640.0
20386.0
17040.0
14728.0
25926.0
11454.0
20526.0
11036.0
13730.0
27128.0
14300.0
18774.0
24080.0
16014.0
18976.0
17034.0
23550.0
30094.0
9254.0
297.2665
472.93
472.93
0
10
related spectra of 'perhexiline (Delta Mass:1.98)'
nan
nan
121640.46666666666
121640.46666666666
113430.0
120469.77777777778
119623.77777777778
122792.44444444444
132382.66666666666
110842.44444444444
110153.33333333331
122344.66666666669
144356.66666666666
120008.88888888888
142698.2
129565.6
92657.6
122726.06666666668
119224.6
122970.73333333334
101816.22222222222
117788.0
128709.5
135731.07692307694
124020.0
123997.77777777778
122626.88888888888
122209.0
126139.6
103366.28571428572
145019.6
128308.0
120002.0
122077.33333333331
112895.45454545454
117722.5
106854.88888888888
142739.2
127549.27272727272
104567.77777777778
152148.0
126806.0
130038.0
151066.0
119696.0
135686.0
137366.0
158742.0
165280.0
150636.0
177230.0
141114.0
119272.0
162620.0
135854.0
135572.0
133283.0
151375.0
130390.0
133578.0
123224.0
133426.0
152058.0
155802.0
174274.0
139740.0
179792.0
101726.0
141762.0
111796.0
0.0
112844.0
160128.0
159008.0
127493.33333333331
136170.0
149282.0
134888.0
100552.0
127568.0
167372.0
149368.0
162868.0
141044.0
110189.33333333331
116370.0
121670.0
134263.0
149870.0
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134720.0
121232.0
101504.0
103808.0
142324.0
88218.0
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85944.0
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98814.0
82991.0
53644.0
73206.0
73526.0
73398.0
110060.0
103002.0
109144.0
53262.0
52716.0
94292.0
48546.0
97502.0
63408.0
59006.0
138776.0
116146.0
129154.0
151126.0
124610.0
122516.0
152148.0
126806.0
130038.0
151066.0
119696.0
135686.0
137366.0
158742.0
165280.0
150636.0
177230.0
141114.0
119272.0
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135854.0
135572.0
127310.0
176942.0
130390.0
133578.0
123224.0
133426.0
152058.0
155802.0
174274.0
139740.0
179792.0
101726.0
141762.0
111796.0
0.0
112844.0
160128.0
159008.0
115986.0
136170.0
149282.0
134888.0
100552.0
127568.0
167372.0
121082.0
149368.0
139256.0
162868.0
141044.0
102954.0
145412.0
125808.0
116370.0
121670.0
165244.0
134352.0
149870.0
134174.0
152434.0
134720.0
121232.0
101504.0
103808.0
142324.0
88218.0
108364.0
88802.0
85944.0
91870.0
98814.0
78046.0
53644.0
73206.0
73526.0
73398.0
110060.0
103002.0
109144.0
62370.0
53262.0
52716.0
94292.0
48546.0
97502.0
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Suspect related to Maltose (predicted molecular formula SIRIUS: unknown / BUDDY: C12H20O10) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O) [2M+H]+
nan
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 - 36.021 Da
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2988.6666666666665
2564.8888888888887
4288.888888888889
2963.333333333333
2316.333333333333
2966.133333333333
2681.133333333333
3572.6666666666665
1992.0
1973.7777777777776
2977.25
3244.75
2630.0
3114.0
1671.7777777777778
3937.3333333333335
2774.6
2496.2
2950.8571428571427
1889.2
2965.0
2169.2
1437.8333333333333
3724.5454545454554
4616.666666666667
2481.777777777778
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1569.4545454545455
2674.222222222222
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610.2893
472.49
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40
10171.466666666667
10171.466666666667
11338.444444444443
7002.444444444444
6811.333333333333
11297.777777777776
11366.444444444443
10432.0
15171.777777777776
5744.444444444444
9159.333333333334
13390.666666666666
10375.933333333332
9021.933333333332
11116.533333333333
11022.4
8389.0
11103.0
11661.777777777776
10536.25
9159.25
8291.23076923077
12213.142857142857
8979.111111111111
7025.555555555556
8902.4
15554.4
10146.285714285714
8631.2
12226.0
10024.8
9805.166666666666
15527.454545454546
5107.833333333333
14955.111111111111
8390.8
8661.272727272728
9473.333333333334
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16624.0
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0.0
7205.333333333333
15276.0
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0.0
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7921.333333333333
10092.0
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13820.0
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14836.0
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22164.0
12770.0
0.0
6174.0
3908.0
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3378.0
18536.0
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13502.0
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9512.0
14236.0
0.0
3892.0
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0.0
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4724.0
6070.0
6564.0
12210.0
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10934.0
5492.0
11654.0
17886.0
10092.0
4638.0
0.0
3292.0
11972.0
13122.0
7512.0
15806.0
13780.0
10670.0
0.0
1772.0
7336.0
13288.0
8724.0
0.0
8012.0
12708.0
13872.0
6950.0
10002.0
11300.0
13032.0
11194.0
15032.0
12200.0
18272.0
9250.0
6664.0
19022.0
19432.0
20558.0
8958.0
0.0
8534.0
4106.0
4708.0
20220.0
11652.0
18008.0
18690.0
741.5293
724.55
724.55
0
10
Suspect related to 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (predicted molecular formula SIRIUS: C41H73N3O7 / BUDDY: C39H78NO8P) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+Na]+
nan
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 + 2.016 Da
8391.933333333332
8391.933333333332
21313.555555555555
6149.111111111111
4510.444444444444
19206.666666666668
5002.444444444444
6165.333333333333
5755.333333333333
4705.555555555556
5131.555555555556
5979.333333333333
8273.066666666668
7184.6
9718.133333333331
8424.466666666667
8405.866666666667
8345.466666666667
10581.777777777776
12992.5
7143.75
9891.076923076924
5912.857142857143
7300.222222222223
8084.666666666667
8250.6
6015.8
6835.142857142857
13320.8
6881.0
11544.4
7871.5
12096.545454545454
10472.333333333334
8779.555555555555
3625.2
3602.7272727272725
9064.0
22488.0
16352.0
18200.0
6312.0
6180.0
5624.0
2934.0
6436.0
5822.0
27612.0
24846.0
20970.0
2244.0
4476.0
5192.0
4934.0
6741.0
2963.0
6620.0
5976.0
6560.0
4028.0
5172.0
4442.0
4148.0
3524.0
3550.0
2842.0
3590.0
6864.0
28306.0
21270.0
19928.0
3922.0
8889.333333333334
2868.0
5910.0
3122.0
5824.0
10256.0
12518.0
5212.0
4622.0
6066.0
6653.333333333333
4418.0
2618.0
3520.0
3330.0
5380.0
1874.0
4524.0
2878.0
7408.0
15718.0
25166.0
24394.0
13042.0
10222.0
4214.0
3246.0
5658.0
2976.0
21400.0
16894.0
19144.0
4800.0
5284.0
7408.0
5182.0
8668.0
7620.0
4682.0
9934.0
5252.0
6134.0
3006.0
10778.0
9818.0
9212.0
10784.0
5712.0
22488.0
16352.0
18200.0
6312.0
6180.0
5624.0
2934.0
6436.0
5822.0
27612.0
24846.0
20970.0
2244.0
4476.0
5192.0
4934.0
7698.0
2556.0
6620.0
5976.0
6560.0
4028.0
5172.0
4442.0
4148.0
3524.0
3550.0
2842.0
3590.0
6864.0
28306.0
21270.0
19928.0
3922.0
2958.0
2868.0
5910.0
3122.0
5824.0
10256.0
12518.0
19220.0
5212.0
5784.0
4622.0
6066.0
6356.0
4490.0
3370.0
4418.0
2618.0
4066.0
2934.0
3330.0
4106.0
5380.0
1874.0
4524.0
2878.0
7408.0
15718.0
25166.0
24394.0
13042.0
10222.0
4214.0
3246.0
4324.0
2976.0
21400.0
16894.0
19144.0
4800.0
5284.0
7408.0
9538.0
5182.0
8668.0
7620.0
4682.0
9934.0
5252.0
6992.0
6134.0
3006.0
10778.0
9818.0
9212.0
10784.0
5712.0
296.2356
476.4
476.4
0
10
Suspect related to Spectral Match to 12(S)-Hydroxy-16-heptadecynoic acid from NIST14 (predicted molecular formula SIRIUS: C18H32O3 / BUDDY: C18H32O3) with delta m/z 14.016 (putative explanation: Asn->Gln substitution|Asp->Glu substitution|Gly->Ala substitution|Methylation|Ser->Thr substitution|Val->Leu/Ile substitution|chain elongation; atomic difference: 1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H|1C,2H) [M-H2O+H]+
nan
InChI=1S/C17H30O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h1,16,18H,3-15H2,(H,19,20)/t16-/m1/s1 + 14.016 Da
2424.6
2424.6
2754.8888888888887
3102.8888888888887
1735.7777777777778
1255.111111111111
1629.5555555555557
2696.0
4103.111111111111
2286.6666666666665
1736.2222222222222
2945.777777777778
2122.266666666667
2667.4666666666667
2484.0666666666666
2556.266666666667
2644.6
2072.9333333333334
3366.0
2763.5
3441.75
2265.692307692308
1722.857142857143
1610.4444444444443
3828.6666666666665
1898.8
2366.8
736.5714285714286
1856.8
1963.0
2208.4
1275.1666666666667
4347.636363636364
4051.6666666666665
1882.0
1872.6
2514.909090909091
1226.2222222222222
1206.0
1292.0
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0.0
3930.0
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2124.0
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2270.0
0.0
0.0
1574.0
1668.0
1808.0
2894.0
4337.0
2357.0
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2114.0
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1970.0
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4064.0
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3501.333333333333
2820.0
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1938.0
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0.0
1332.0
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0.0
1974.0
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0.0
1332.0
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737.5005
517.67
517.67
0
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6763.555555555556
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5915.555555555556
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6518.222222222223
6791.2
6978.0
6521.466666666666
6667.933333333333
6542.666666666667
7080.066666666667
6364.0
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6670.5
7035.538461538462
6733.142857142857
7341.111111111111
7393.555555555556
6266.0
6263.4
6987.428571428572
6585.2
4881.666666666667
5341.6
5102.666666666667
7359.818181818182
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4846.888888888889
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8761.272727272728
4907.333333333333
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156.9952
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16427.733333333334
16427.733333333334
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15310.666666666666
16144.444444444443
17456.88888888889
17272.0
15887.777777777776
17440.222222222223
17053.333333333332
15526.444444444443
15823.466666666667
16836.466666666667
16623.266666666666
16293.466666666667
16171.933333333332
16817.8
15696.444444444443
16482.25
16337.5
15534.76923076923
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16868.222222222223
15753.333333333334
15892.2
17766.4
17342.285714285714
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15855.333333333334
17847.2
15989.666666666666
15470.363636363636
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16411.333333333332
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19568.545454545456
16008.666666666666
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0
29
Suspect related to Heptadecasphinganine (predicted molecular formula SIRIUS: C18H37NO3 / BUDDY: C18H37NO3) with delta m/z 27.995 (putative explanation: Formylation|Ser->Asp substitution|Thr->Glu substitution; atomic difference: 1C,1O|1C,1O|1C,1O) [M+H]+
nan
InChI=1S/C17H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h16-17,19-20H,2-15,18H2,1H3/t16-,17+/m0/s1 + 27.995 Da
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46.39
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47
2537.4222222222224
2537.4222222222224
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12199.555555555557
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4627.555555555556
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3163.6
4448.666666666667
1981.9333333333332
4436.0
1194.3333333333333
0.0
4431.25
5206.0
2667.076923076923
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3981.1111111111113
3929.4
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3470.6666666666665
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6340.866666666667
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5094.222222222223
4771.555555555556
5376.222222222223
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7455.555555555556
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6849.111111111111
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6123.933333333333
6479.0
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6640.466666666666
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6206.866666666667
6021.555555555556
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5653.076923076923
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7496.666666666667
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5082.857142857143
4363.2
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7284.166666666667
7355.090909090909
2052.0
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7199.2
7573.272727272727
4699.777777777777
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592.5059
726.3
726.3
0
39
Suspect related to 1-Linoleoyl-2-oleoyl-rac-glycerol (predicted molecular formula SIRIUS: C37H66O4 / BUDDY: C37H66O4) with delta m/z -44.026 (putative explanation: Dealkoxylation, dehydroxyethylation|Thr->Gly substitution; atomic difference: -1C,-2H,-1O|-2C,-4H,-1O) [M+H]+
nan
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18- - 44.026 Da
2450.177777777778
2450.177777777778
967.3333333333334
3545.555555555556
2269.333333333333
2435.1111111111118
960.6666666666666
2954.8888888888887
4088.8888888888887
2879.333333333333
883.1111111111111
3517.555555555556
2652.5333333333333
1719.5333333333333
2978.4666666666667
2204.6
3004.0
2141.9333333333334
2724.6666666666665
2474.5
3095.25
2799.846153846154
2627.714285714286
671.5555555555555
3154.4444444444443
2705.4
1985.2
2186.285714285714
1282.8
2769.333333333333
3004.4
1026.3333333333333
4507.090909090909
3893.3333333333335
2925.333333333333
814.4
807.8181818181819
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970.5306
726.88
726.88
0
41
12969.955555555556
12969.955555555556
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12440.888888888889
12065.111111111111
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17187.777777777777
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19253.555555555555
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4044.733333333333
11374.444444444443
15450.75
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17732.76923076923
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600.0
778.0
3668.0
912.0
171.1257
522.89
522.89
0
13
1-Amino-4-ethylcyclohexanecarboxylic acid
CCC1CCC(N)(C(=O)O)CC1
InChI=1S/C9H17NO2/c1-2-7-3-5-9(10,6-4-7)8(11)12/h7H,2-6,10H2,1H3,(H,11,12)
5277.177777777778
5277.177777777778
5646.666666666667
6262.222222222223
6778.222222222223
5989.555555555556
1075.5555555555557
3590.4444444444443
6852.0
4514.444444444444
6996.666666666667
5066.0
5438.6
5320.266666666666
5072.666666666667
5508.466666666666
5158.0
5165.066666666667
5669.555555555556
5192.25
4245.25
5182.461538461538
5362.857142857143
4796.666666666667
5613.555555555556
5903.6
4975.4
5860.857142857143
5802.0
3846.0
4455.2
5975.333333333333
5775.090909090909
5091.0
5126.444444444444
4805.8
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5534.222222222223
5568.0
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5453.333333333333
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6682.0
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154.0262
240.77
240.77
0
13
9125.666666666666
9125.666666666666
8569.333333333334
11572.0
4308.222222222223
4380.666666666667
9328.444444444443
10514.444444444443
14991.111111111111
6481.333333333333
10412.888888888889
10698.222222222224
8439.866666666667
9269.2
9667.933333333332
8977.266666666666
9838.666666666666
8561.066666666668
6499.111111111111
8770.75
9802.75
9782.0
14612.57142857143
6014.888888888889
6164.444444444444
9822.6
15289.2
3434.8571428571427
5201.2
8658.666666666666
8067.2
12663.333333333334
9834.90909090909
6025.666666666667
18162.666666666668
9210.2
6333.090909090909
5037.111111111111
2460.0
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4534.0
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12770.0
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15618.0
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1810.0
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19638.0
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10792.0
739.5156
461.3
461.3
0
10
Suspect related to Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -48.0 (putative explanation: Phe->Val substitution; atomic difference: -4C) [M+H]+
nan
nan
28968.355555555558
28968.355555555558
17839.555555555555
48400.66666666666
24043.33333333333
22776.0
23589.33333333333
17023.11111111111
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27426.153846153848
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633.9111111111112
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19
Suspect related to Spectral Match to 1-Lignoceroyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C28H56NO7P / BUDDY: C28H56NO7P) with delta m/z -58.078 (putative explanation: nan (reverse); atomic difference: -4C,-10H) [M+H]+
nan
nan
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31304.30769230769
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385.84
385.84
0
8
Suspect related to NCGC00385529-01_C48H76O19_1-O-{(3beta,5xi,9xi)-3-[(2-O-Hexopyranosyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose (predicted molecular formula SIRIUS: C48H78O18 / BUDDY: C59H74O10) with delta m/z -13.981 (putative explanation: Asp->Thr substitution; atomic difference: 2H,-1O) [M+H]+
nan
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23?,24+,25?,26?,27-,28?,29+,30?,31-,32-,33-,34?,35+,36-,37+,39?,40-,41+,45-,46+,47+,48-/m0/s1 - 13.981 Da
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479.3011
519.23
519.23
0
10
Suspect related to Spectral Match to Monoelaidin from NIST14 (predicted molecular formula SIRIUS: C23H48NO8P / BUDDY: C25H43N3O7) with delta m/z 141.019 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+
nan
nan
95233.71111111112
95233.71111111112
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117450.0
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107680.25
100673.25
133783.38461538462
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59949.11111111111
88066.0
100697.2
74263.8
81745.71428571429
80692.8
99429.33333333331
104424.8
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3440.6
4365.454545454545
124335.33333333331
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76418.0
262.2293
536.23
536.23
0
10
Suspect related to Docosatrienoic acid (predicted molecular formula SIRIUS: C19H34 / BUDDY: C19H34) with delta m/z -72.022 (putative explanation: Ethyl formate loss|Glu->Gly substitution; atomic difference: -3C,-4H,-2O|-3C,-4H,-2O) [M+H]+
nan
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9- - 72.022 Da
4217.422222222222
4217.422222222222
3730.222222222222
6845.777777777777
1528.6666666666667
3484.8888888888887
3438.0
5202.222222222223
1420.2222222222222
5764.444444444444
4864.0
5895.777777777777
3956.8
4506.066666666667
4189.4
4488.133333333333
4036.933333333333
4127.2
6182.0
3107.0
2389.25
3006.0
8892.57142857143
4500.222222222223
2249.1111111111118
2174.6
6713.6
4144.0
4493.6
4200.333333333333
755.2
5364.5
4914.181818181818
2834.1666666666665
6474.0
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3466.6666666666665
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16025.111111111111
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19516.666666666668
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18418.4
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8563.5
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14886.666666666666
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18155.2
20931.4
33738.57142857143
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14.0
13.833333333333334
23252.0
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0.0
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0.0
0.0
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0.0
0.0
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31190.0
92576.0
0.0
0.0
0.0
0.0
63678.0
785.5916
466.37
466.37
0
25
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C45H80N5O4P / BUDDY: C44H84NO8P) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M+H]+
nan
nan
7925.555555555556
7925.555555555556
7821.777777777777
8197.111111111111
7738.444444444444
7714.444444444444
7614.666666666667
8106.888888888889
7865.777777777777
8050.888888888889
8252.888888888889
7892.666666666667
7846.666666666667
7981.0
7949.0
7867.466666666666
7839.133333333333
8070.066666666667
7705.555555555556
7715.25
8134.25
7985.384615384615
8088.0
7760.222222222223
7917.111111111111
7763.4
7816.8
8547.142857142857
7511.2
7312.0
8571.2
7710.833333333333
8355.09090909091
8097.333333333333
7144.222222222223
8325.8
8512.545454545454
7357.555555555556
7232.0
6910.0
8314.0
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8738.0
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196.1936
720.54
720.54
0
26
3794.444444444444
3794.444444444444
3103.1111111111118
4546.888888888889
3465.333333333333
2462.4444444444443
3629.3333333333335
4264.666666666667
3869.555555555556
2659.777777777778
5742.0
4201.333333333333
4647.666666666667
3996.266666666667
2739.4
3990.933333333333
3658.3333333333335
3734.0666666666666
2942.222222222222
3741.25
3420.5
4056.153846153846
4764.857142857143
3766.0
3764.0
3814.8
4260.2
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Suspect related to Spectral Match to Phytol from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: C20H43NO) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M-H2O+H]+
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16536.0
3590.0
4732.0
0.0
0.0
1122.0
6300.0
0.0
23270.0
11190.0
37506.0
0.0
0.0
0.0
3324.0
0.0
21156.0
0.0
2742.0
0.0
27548.0
6384.0
18952.0
1922.0
0.0
0.0
20430.0
0.0
0.0
5488.0
23218.0
22190.0
8688.0
0.0
2230.0
0.0
4246.0
11816.0
0.0
13829.333333333334
30004.0
7574.0
10644.0
0.0
6678.0
37476.0
7036.0
7974.0
22858.0
9118.0
20634.0
14904.0
13230.0
33256.0
0.0
1324.0
10586.0
6962.0
0.0
5544.0
36146.0
0.0
7980.0
1996.0
20484.0
9822.0
15622.0
28486.0
0.0
26946.0
0.0
8368.0
10164.0
0.0
20984.0
0.0
10330.0
3112.0
5344.0
8592.0
19746.0
0.0
16536.0
3590.0
4732.0
0.0
0.0
1122.0
6300.0
0.0
23270.0
11190.0
37506.0
0.0
0.0
0.0
3324.0
0.0
21156.0
0.0
2742.0
0.0
27548.0
6384.0
18952.0
1922.0
0.0
0.0
20430.0
0.0
0.0
12350.0
23218.0
22190.0
8688.0
0.0
2230.0
0.0
4114.0
4246.0
0.0
11816.0
0.0
11546.0
0.0
0.0
30004.0
7574.0
20906.0
4820.0
0.0
16468.0
6678.0
37476.0
7036.0
7974.0
22858.0
9118.0
20634.0
14904.0
13230.0
33256.0
0.0
1324.0
21172.0
6962.0
0.0
5544.0
36146.0
0.0
7980.0
1996.0
9036.0
20484.0
9822.0
15622.0
28486.0
0.0
26946.0
0.0
0.0
8368.0
10164.0
0.0
20984.0
0.0
10330.0
739.5146
487.81
487.81
0
10
Suspect related to (2-aminoethoxy)[2-[octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (predicted molecular formula SIRIUS: C29H65N13O9 / BUDDY: C44H69NO8) with delta m/z -4.048 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
15652.333333333334
15652.333333333334
13640.666666666666
17561.777777777777
11937.333333333334
19298.88888888889
15672.222222222224
14906.0
20224.222222222223
8615.555555555555
16303.333333333334
18363.33333333333
16068.466666666667
14292.2
16596.333333333332
17475.8
13872.933333333332
15608.266666666666
15783.111111111111
17975.5
11762.0
10966.923076923076
18809.42857142857
16285.333333333334
9811.333333333334
18150.2
20305.8
19299.42857142857
18274.8
13980.666666666666
15393.6
14470.5
22553.454545454544
4077.0
27510.666666666668
14150.8
16728.0
12523.777777777776
24454.0
7510.0
15630.0
15010.0
27880.0
26828.0
9524.0
0.0
0.0
30392.0
0.0
33678.0
6474.0
14794.0
14686.0
19182.0
19278.0
24176.0
24062.0
10366.0
32114.0
12462.0
350.0
6738.0
12696.0
17536.0
9278.0
29200.0
27606.0
17546.0
10890.0
30972.0
11092.0
0.0
9090.0
31040.0
22330.0
16078.0
322.0
26888.0
11216.0
8596.0
5676.0
13204.0
11141.333333333334
18106.0
3798.0
20051.0
19568.0
4846.0
25980.0
24202.0
10910.0
0.0
1988.0
7904.0
12326.0
27032.0
320.0
21784.0
17238.0
11233.0
19478.0
31504.0
14388.0
16838.0
18616.0
27902.0
18968.0
21278.0
7780.0
14654.0
31878.0
21528.0
6264.0
11558.0
12850.0
8408.0
28540.0
26766.0
15514.0
13526.0
24454.0
7510.0
15630.0
15010.0
27880.0
26828.0
9524.0
0.0
0.0
30392.0
0.0
33678.0
6474.0
14794.0
14686.0
19182.0
13218.0
22840.0
24062.0
10366.0
32114.0
12462.0
350.0
6738.0
12696.0
17536.0
9278.0
29200.0
27606.0
17546.0
10890.0
30972.0
11092.0
0.0
8162.0
31040.0
22330.0
16078.0
322.0
26888.0
11216.0
8786.0
8596.0
25338.0
5676.0
13204.0
7736.0
10322.0
25512.0
18106.0
3798.0
7094.0
13506.0
19568.0
26596.0
4846.0
25980.0
24202.0
10910.0
0.0
1988.0
7904.0
12326.0
27032.0
320.0
21784.0
17238.0
22466.0
19478.0
31504.0
14388.0
16838.0
18616.0
27902.0
18968.0
18594.0
21278.0
7780.0
14654.0
31878.0
21528.0
6264.0
0.0
11558.0
12850.0
8408.0
28540.0
26766.0
15514.0
13526.0
715.5148
520.78
520.78
0
10
Suspect related to (2-aminoethoxy)[2-[octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (predicted molecular formula SIRIUS: C37H65N9O5 / BUDDY: C39H74NO8P) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+
nan
nan
1043.8444444444444
1043.8444444444444
292.44444444444446
2493.333333333333
1715.5555555555557
1118.6666666666667
300.8888888888889
0.0
694.4444444444445
1715.3333333333333
0.0
2107.777777777778
1582.7333333333331
919.0
629.8
973.7333333333332
1454.8666666666666
702.9333333333333
989.1111111111112
0.0
1921.25
1936.0
1447.142857142857
290.22222222222223
984.2222222222222
1043.2
934.2
447.4285714285714
1283.2
1051.3333333333333
0.0
299.1666666666667
1162.7272727272727
4225.333333333333
0.0
270.8
1039.090909090909
0.0
0.0
0.0
0.0
0.0
6540.0
0.0
0.0
6226.0
6082.0
0.0
6284.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6250.0
0.0
0.0
3590.0
6202.0
0.0
0.0
0.0
0.0
6308.0
0.0
0.0
0.0
0.0
0.0
6648.0
884.0
0.0
0.0
0.0
0.0
3784.0
0.0
0.0
2708.0
0.0
0.0
0.0
0.0
1306.0
3034.0
0.0
0.0
0.0
0.0
6132.0
2632.0
0.0
0.0
0.0
6600.0
0.0
0.0
0.0
3132.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6530.0
0.0
0.0
0.0
0.0
0.0
6540.0
0.0
0.0
6226.0
6082.0
0.0
6284.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6250.0
0.0
0.0
3590.0
6202.0
0.0
0.0
0.0
0.0
6308.0
0.0
0.0
0.0
0.0
0.0
6648.0
2652.0
0.0
0.0
0.0
0.0
3784.0
0.0
0.0
0.0
0.0
2708.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
2612.0
3034.0
0.0
0.0
0.0
0.0
0.0
6132.0
2632.0
0.0
0.0
0.0
6600.0
0.0
0.0
0.0
3132.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6530.0
0.0
307.021
106.52
106.52
0
5
21037.577777777777
21037.577777777777
21122.666666666668
20188.444444444445
20108.444444444445
21296.222222222223
21570.88888888889
21541.555555555555
21308.0
20585.11111111111
21046.666666666668
21607.777777777777
20612.93333333333
20733.266666666663
21766.533333333333
20978.0
21120.066666666666
21014.666666666668
21342.0
21758.5
20438.0
20794.153846153848
21129.714285714286
20472.666666666668
20659.777777777777
21039.4
21364.6
21609.714285714286
18360.4
22365.33333333333
21742.0
21871.666666666668
20870.90909090909
19279.666666666668
23527.11111111111
19395.6
19356.727272727272
24073.11111111111
16580.0
22472.0
22906.0
23028.0
19724.0
18064.0
21278.0
18580.0
19662.0
22212.0
19156.0
23426.0
21384.0
22584.0
22702.0
19166.0
19999.0
19485.0
20684.0
22180.0
20708.0
21296.0
18428.0
19006.0
18760.0
18892.0
18928.0
23604.0
23876.0
19286.0
20314.0
23552.0
21164.0
19478.0
19741.33333333333
24630.0
19390.0
18190.0
19240.0
18276.0
20238.0
20830.0
18758.0
21580.0
22477.33333333333
22720.0
22270.0
21070.0
19036.0
23918.0
19756.0
23110.0
20390.0
19422.0
18644.0
23496.0
20976.0
20964.0
17990.0
17728.0
24810.0
20516.0
18936.0
21796.0
21836.0
25334.0
19442.0
23442.0
24624.0
23028.0
24852.0
21204.0
23338.0
19888.0
22802.0
22912.0
20414.0
22016.0
24498.0
23322.0
19056.0
22404.0
16580.0
22472.0
22906.0
23028.0
19724.0
18064.0
21278.0
18580.0
19662.0
22212.0
19156.0
23426.0
21384.0
22584.0
22702.0
19166.0
19626.0
20190.0
20684.0
22180.0
20708.0
21296.0
18428.0
19006.0
18760.0
18892.0
18928.0
23604.0
23876.0
19286.0
20314.0
23552.0
21164.0
19478.0
20090.0
24630.0
19390.0
18190.0
19240.0
18276.0
20238.0
19392.0
20830.0
20372.0
18758.0
21580.0
23478.0
19742.0
18780.0
22720.0
22270.0
21742.0
19902.0
19036.0
22238.0
23918.0
19756.0
23110.0
20390.0
19422.0
18644.0
23496.0
20976.0
20964.0
17990.0
17728.0
24810.0
20890.0
18936.0
21796.0
21836.0
25334.0
19442.0
23442.0
24624.0
22212.0
23028.0
24852.0
21204.0
23338.0
19888.0
22802.0
20142.0
22912.0
20414.0
22016.0
24498.0
23322.0
19056.0
22404.0
130.9667
737.27
737.27
0
11
7566.7555555555555
7566.7555555555555
6481.111111111111
8770.444444444445
8758.444444444445
7752.222222222223
6556.222222222223
7312.888888888889
7352.444444444444
7482.222222222223
7323.555555555556
7878.0
7686.666666666667
8102.866666666667
6910.733333333334
7410.6
7714.333333333333
7575.333333333333
6909.555555555556
7427.75
7956.75
8349.692307692309
7279.428571428572
7351.777777777777
8061.333333333333
7769.0
6807.2
7394.857142857143
6210.0
6018.0
6472.4
6623.166666666667
8164.909090909091
11030.166666666666
6881.111111111111
7429.8
6921.636363636364
7496.444444444444
6144.0
5366.0
5622.0
7544.0
8266.0
5670.0
7984.0
12096.0
12018.0
9028.0
12196.0
7692.0
5512.0
5460.0
6192.0
7622.0
8192.0
7321.0
7858.0
6138.0
7356.0
6238.0
10154.0
7682.0
7972.0
6006.0
7810.0
5856.0
8674.0
9092.0
8916.0
6954.0
6794.0
14714.0
6937.333333333333
8922.0
8414.0
8292.0
10890.0
6656.0
6828.0
7572.0
8276.0
6398.0
7739.333333333333
7580.0
7038.0
7340.0
9000.0
9916.0
8572.0
6862.0
6232.0
12842.0
5752.0
6458.0
6324.0
8908.0
10596.0
7402.0
6822.0
8413.0
5772.0
6842.0
6606.0
6694.0
5270.0
6308.0
6926.0
5866.0
7552.0
7810.0
5688.0
8520.0
5050.0
5202.0
5514.0
6246.0
6058.0
7228.0
9132.0
4984.0
6144.0
5366.0
5622.0
7544.0
8266.0
5670.0
7984.0
12096.0
12018.0
9028.0
12196.0
7692.0
5512.0
5460.0
6192.0
7622.0
8894.0
6458.0
7858.0
6138.0
7356.0
6238.0
10154.0
7682.0
7972.0
6006.0
7810.0
5856.0
8674.0
9092.0
8916.0
6954.0
6794.0
14714.0
6912.0
8922.0
8414.0
8292.0
10890.0
6656.0
6828.0
7228.0
7572.0
7490.0
8276.0
6398.0
7388.0
6672.0
8184.0
7580.0
7038.0
6864.0
6862.0
9000.0
7818.0
9916.0
8572.0
6862.0
6232.0
12842.0
5752.0
6458.0
6324.0
8908.0
10596.0
7402.0
6822.0
6538.0
5772.0
6842.0
6606.0
6694.0
5270.0
6308.0
6926.0
8966.0
5866.0
7552.0
7810.0
5688.0
8520.0
5050.0
10288.0
5202.0
5514.0
6246.0
6058.0
7228.0
9132.0
4984.0
453.2854
503.02
503.02
0
10
Suspect related to (2-aminoethoxy)[2-[hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid (predicted molecular formula SIRIUS: C21H44NO7P / BUDDY: C28H39NO4) with delta m/z -236.213 (putative explanation: palmitoleyl (reverse); atomic difference: -16C,-28H,-1O) [M+H]+
nan
nan
17060.28888888889
17060.28888888889
23458.88888888889
787.1111111111111
25095.777777777777
24134.222222222223
26741.33333333333
21447.11111111111
390.44444444444446
23505.33333333333
24712.88888888889
329.77777777777777
19829.0
18855.4
12496.466666666667
17080.666666666668
16819.666666666668
17280.533333333333
12128.888888888889
20646.0
17914.5
21151.69230769231
12572.0
19154.222222222223
21819.555555555555
13900.4
17359.2
10492.285714285714
23772.8
14844.333333333334
24846.0
18988.33333333333
10514.363636363636
14180.5
11643.333333333334
24502.6
18811.81818181818
14759.555555555557
26594.0
24722.0
26852.0
0.0
1396.0
870.0
30028.0
32134.0
34298.0
31196.0
34256.0
24128.0
22642.0
28046.0
28216.0
27222.0
26316.0
17897.0
0.0
0.0
1106.0
25828.0
29920.0
28796.0
28554.0
23872.0
27686.0
0.0
0.0
0.0
0.0
22880.0
34228.0
1802.0
16585.333333333332
1802.0
33176.0
28218.0
18686.0
24200.0
34376.0
36128.0
34160.0
31622.0
19757.33333333333
0.0
0.0
25142.0
29230.0
27844.0
24850.0
1396.0
0.0
1214.0
32824.0
17094.0
25936.0
0.0
0.0
0.0
22084.0
16591.0
11038.0
13746.0
15578.0
16714.0
20678.0
19958.0
20818.0
12482.0
10140.0
0.0
0.0
516.0
12364.0
12544.0
23164.0
20152.0
22144.0
0.0
358.0
0.0
26594.0
24722.0
26852.0
0.0
1396.0
870.0
30028.0
32134.0
34298.0
31196.0
34256.0
24128.0
22642.0
28046.0
28216.0
27222.0
22606.0
33902.0
0.0
0.0
1106.0
25828.0
29920.0
28796.0
28554.0
23872.0
27686.0
0.0
0.0
0.0
0.0
22880.0
34228.0
1802.0
1214.0
1802.0
33176.0
28218.0
18686.0
24200.0
34376.0
23014.0
36128.0
30026.0
34160.0
31622.0
18142.0
25528.0
1892.0
0.0
0.0
29750.0
26134.0
29230.0
24150.0
27844.0
24850.0
1396.0
0.0
1214.0
32824.0
17094.0
25936.0
0.0
0.0
0.0
22084.0
16200.0
11038.0
13746.0
15578.0
16714.0
20678.0
19958.0
20818.0
11380.0
12482.0
10140.0
0.0
0.0
516.0
12364.0
16982.0
12544.0
23164.0
20152.0
22144.0
0.0
358.0
0.0
1933.3569
339.11
339.11
0
1
4252.133333333333
4252.133333333333
3875.1111111111113
4403.333333333333
4153.777777777777
3805.1111111111113
4285.555555555556
4363.555555555556
4326.444444444444
4390.666666666667
4665.555555555556
4252.222222222223
4260.0
4372.0
4124.4
4228.266666666666
4247.133333333333
4281.0
4206.666666666667
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15
Suspect related to Massbank:FIO00961 Neochlorogenic acid (predicted molecular formula SIRIUS: C13H13NO7 / BUDDY: C14H17NO2S2) with delta m/z -59.025 (putative explanation: nan (reverse); atomic difference: -1C,-3H,-2N,-1O) [M+H]+
nan
1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 - 59.025 Da
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8506.466666666667
8161.8
8405.333333333334
7976.5
8578.25
9038.46153846154
7586.285714285715
7271.555555555556
8556.666666666666
7974.2
7987.8
8606.0
8426.0
7102.666666666667
6590.0
7478.833333333333
8793.636363636364
11132.5
7277.111111111111
8170.6
7262.727272727273
8461.555555555555
8548.0
6002.0
7126.0
9430.0
9426.0
7666.0
7970.0
13402.0
12608.0
11138.0
18572.0
8906.0
5848.0
7786.0
8344.0
9916.0
7830.0
9499.0
10930.0
9038.0
10594.0
6450.0
11836.0
8460.0
9184.0
4898.0
7544.0
6576.0
10478.0
9302.0
8248.0
5778.0
6458.0
9564.0
7789.333333333333
7454.0
7702.0
7538.0
7626.0
8308.0
9808.0
6566.0
7624.0
5520.0
6672.0
9360.0
9478.0
6635.0
7102.0
10198.0
9306.0
9132.0
8990.0
13030.0
7800.0
6694.0
5888.0
7942.0
8646.0
7902.0
11464.0
9184.0
8328.0
6430.0
7206.0
6910.0
5714.0
5730.0
7916.0
6494.0
6924.0
7876.0
6642.0
9702.0
6836.0
6682.0
5858.0
6120.0
5998.0
8060.0
10706.0
6090.0
8548.0
6002.0
7126.0
9430.0
9426.0
7666.0
7970.0
13402.0
12608.0
11138.0
18572.0
8906.0
5848.0
7786.0
8344.0
9916.0
8682.0
7984.0
10930.0
9038.0
10594.0
6450.0
11836.0
8460.0
9184.0
4898.0
7544.0
6576.0
10478.0
9302.0
8248.0
5778.0
6458.0
9564.0
7466.0
7454.0
7702.0
7538.0
7626.0
8308.0
9808.0
8944.0
6566.0
6978.0
7624.0
5520.0
6092.0
6958.0
11014.0
9360.0
9478.0
5972.0
6260.0
7102.0
7010.0
10198.0
9306.0
9132.0
8990.0
13030.0
7800.0
6694.0
5888.0
7942.0
8646.0
7902.0
11464.0
8718.0
8328.0
6430.0
7206.0
6910.0
5714.0
5730.0
7916.0
7952.0
6494.0
6924.0
7876.0
6642.0
9702.0
6836.0
9650.0
6682.0
5858.0
6120.0
5998.0
8060.0
10706.0
6090.0
317.2928
455.63
455.63
0
29
Spectral Match to Phytosphingosine from NIST14
nan
nan
6510.622222222222
6510.622222222222
6138.666666666667
6659.111111111111
6980.888888888889
5818.666666666667
6220.0
6300.888888888889
6276.0
7460.666666666667
7222.888888888889
6028.444444444444
5547.733333333334
7116.4
6867.733333333334
6506.933333333333
6090.066666666667
6934.866666666667
6239.555555555556
5867.5
6467.75
5605.538461538462
6518.285714285715
7486.222222222223
6361.555555555556
6211.0
6718.2
8385.142857142857
6158.8
5024.0
6095.2
5641.0
5794.909090909091
4971.166666666667
5730.666666666667
8435.6
10463.09090909091
5825.111111111111
4160.0
4716.0
4574.0
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4096.0
5554.0
4920.0
4556.0
4650.0
6404.0
4036.0
4592.0
7854.0
3248.0
4528.0
5862.0
5182.0
9550.0
4542.0
4970.0
5300.0
4878.0
4248.0
10526.0
6854.0
8972.0
12052.0
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4662.0
4798.0
5006.0
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6580.0
5724.0
8195.333333333334
6040.0
8710.0
9930.0
4644.0
4378.0
7158.0
4198.0
8662.0
5762.0
6276.666666666667
5682.0
6186.0
8552.0
12082.0
4852.0
6038.0
6932.0
11098.0
5702.0
9544.0
7544.0
6944.0
6068.0
5690.0
12336.0
6514.0
5933.0
12454.0
7836.0
6884.0
5980.0
10246.0
4868.0
5458.0
5962.0
6054.0
7328.0
5172.0
5448.0
7238.0
6180.0
6918.0
6338.0
6148.0
4798.0
4534.0
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4160.0
4716.0
4574.0
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4096.0
5554.0
4920.0
4556.0
4650.0
6404.0
4036.0
4592.0
7854.0
3248.0
4528.0
5862.0
3446.0
7244.0
4542.0
4970.0
5300.0
4878.0
4248.0
10526.0
6854.0
8972.0
12052.0
5396.0
4662.0
4798.0
5006.0
6180.0
6580.0
5724.0
9630.0
6040.0
8710.0
9930.0
4644.0
4378.0
7158.0
5100.0
4198.0
6918.0
8662.0
5762.0
5176.0
9856.0
11856.0
5682.0
6186.0
6308.0
10270.0
12082.0
6834.0
4852.0
6038.0
6932.0
11098.0
5702.0
9544.0
7544.0
6944.0
6068.0
5690.0
12336.0
6514.0
6450.0
12454.0
7836.0
6884.0
5980.0
10246.0
4868.0
5458.0
7346.0
5962.0
6054.0
7328.0
5172.0
5448.0
7238.0
5416.0
6180.0
6918.0
6338.0
6148.0
4798.0
4534.0
6336.0
137.995
70.48
70.48
0
46
2997.911111111111
2997.911111111111
3138.0
3124.0
2515.1111111111118
2999.555555555556
3094.0
3810.0
2885.1111111111118
2645.555555555556
3150.6666666666665
2617.1111111111118
3008.5333333333333
2953.2
3032.0
3194.333333333333
2643.4
3156.0
2563.777777777778
3557.0
2531.0
3485.230769230769
3880.0
3087.555555555556
2592.222222222222
2623.2
2939.6
2688.5714285714284
3422.0
3876.6666666666665
2548.0
2665.5
3536.181818181818
2678.1666666666665
2837.555555555556
3336.8
2949.818181818182
2480.6666666666665
2170.0
6036.0
2362.0
4142.0
2108.0
6812.0
2124.0
2346.0
2194.0
5854.0
2686.0
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2324.0
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2718.0
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3020.0
3476.0
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2628.0
2100.0
2128.0
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2160.0
3460.0
2242.0
2670.0
2736.0
2838.0
2614.0
2666.0
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4959.333333333333
2304.0
2170.0
2656.0
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3024.0
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3260.0
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2758.0
2856.0
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2644.0
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2466.0
2888.0
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2664.0
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4142.0
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6812.0
2124.0
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2878.0
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2242.0
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2614.0
2666.0
2476.0
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2626.0
3410.0
2762.0
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2304.0
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3024.0
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2144.0
2758.0
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2674.0
2644.0
2908.0
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2888.0
2358.0
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5132.0
2548.0
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2632.0
175.9642
828.97
828.97
0
70
418.9555555555556
418.9555555555556
185.33333333333331
355.3333333333333
1020.8888888888888
560.2222222222222
210.44444444444449
227.77777777777777
265.1111111111111
1087.5555555555557
152.66666666666666
124.22222222222224
474.9333333333333
508.6666666666667
273.26666666666665
251.06666666666663
554.8
451.0
199.77777777777777
1110.75
159.25
833.0769230769231
244.28571428571428
275.77777777777777
501.3333333333333
365.2
184.8
102.0
223.2
188.33333333333331
200.4
152.5
318.54545454545456
1851.0
170.44444444444446
210.6
161.63636363636363
166.0
290.0
98.0
186.0
212.0
392.0
172.0
0.0
0.0
286.0
384.0
3634.0
168.0
0.0
238.0
106.0
0.0
233.0
224.0
442.0
332.0
210.0
294.0
5196.0
272.0
164.0
0.0
164.0
182.0
0.0
416.0
0.0
236.0
216.0
1594.0
154.0
122.0
278.0
258.0
7958.0
274.0
154.0
198.0
302.0
208.0
294.0
352.0
212.0
209.0
290.0
62.0
378.0
192.0
0.0
0.0
226.0
238.0
178.0
512.0
0.0
0.0
96.0
1658.0
140.0
242.0
186.0
0.0
338.0
206.0
270.0
258.0
168.0
170.0
0.0
400.0
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254.0
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0.0
114.0
0.0
214.0
290.0
98.0
186.0
212.0
392.0
172.0
0.0
0.0
286.0
384.0
3634.0
168.0
0.0
238.0
106.0
0.0
230.0
180.0
442.0
332.0
210.0
294.0
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272.0
164.0
0.0
164.0
182.0
0.0
416.0
0.0
236.0
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194.0
122.0
278.0
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274.0
154.0
0.0
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302.0
208.0
448.0
268.0
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212.0
144.0
194.0
290.0
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62.0
378.0
192.0
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238.0
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338.0
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196.0
186.0
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214.0
578.2851
472.68
472.68
0
10
35127.51111111111
35127.51111111111
27782.666666666668
32815.555555555555
41788.66666666666
39507.55555555556
29093.555555555555
29434.222222222223
28775.777777777777
42900.0
41774.88888888889
37402.22222222222
38888.2
31422.533333333333
35071.8
34917.13333333333
35301.2
35164.2
32236.222222222223
32549.0
29527.75
36235.84615384616
33053.71428571428
34904.22222222222
39414.0
38536.8
35437.8
37669.142857142855
35851.2
32280.0
28930.0
41535.833333333336
34009.27272727273
35901.833333333336
34574.88888888889
31927.8
35071.09090909091
36033.55555555556
36208.0
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26825.0
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31766.0
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0.0
30902.0
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30640.0
26603.33333333333
31668.0
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30135.33333333333
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29106.0
28078.0
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40306.0
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33678.0
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31672.0
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0.0
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38548.0
31994.0
25182.0
23820.0
40722.0
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24506.0
43900.0
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42712.0
29106.0
28078.0
39354.0
39444.0
29258.0
36524.0
24412.0
28912.0
33176.0
31650.0
26252.0
35728.0
40912.0
49280.0
47220.0
23134.0
40306.0
39264.0
41538.0
22260.0
32852.0
940.503
402.8
402.8
0
8
Suspect related to NCGC00180022-02!6-[[(3S,4S,6aR,8aR,9S,10R,12aS,14bR)-9-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (predicted molecular formula SIRIUS: C48H76O18 / BUDDY: C55H72O13) with delta m/z -166.049 (putative explanation: N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)formamide loss; atomic difference: -6C,-6H,-4N,-2O) [M+H]+
nan
InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)/t22-,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41-,42+,44?,45?,46?,47?,49+,50-,51+,52?,53+/m0/s1 - 166.049 Da
1044.3111111111111
1044.3111111111111
3092.8888888888887
269.55555555555554
434.0
4720.222222222223
344.22222222222223
464.6666666666667
249.11111111111111
237.55555555555557
405.3333333333333
225.55555555555557
1403.4666666666667
961.3333333333334
768.1333333333333
1046.9333333333334
1058.2666666666669
1027.7333333333331
998.0
2464.75
756.25
1098.4615384615386
435.1428571428572
684.4444444444445
1207.7777777777778
1432.4
616.0
628.2857142857143
3606.0
910.6666666666666
1531.6
754.5
1526.0
676.6666666666666
1340.4444444444443
414.4
378.7272727272728
944.6666666666666
4642.0
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304.0
346.0
214.0
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278.0
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222.0
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1474.6666666666667
400.0
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100.0
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224.0
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298.0
336.0
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280.0
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348.0
398.0
738.0
118.0
184.0
212.0
350.0
252.0
244.0
358.0
82.0
250.0
0.0
42.0
4642.0
3898.0
4156.0
304.0
346.0
214.0
236.0
278.0
188.0
8614.0
5680.0
6984.0
222.0
264.0
432.0
294.0
324.0
410.0
472.0
330.0
282.0
376.0
164.0
328.0
652.0
750.0
554.0
276.0
332.0
102.0
0.0
3300.0
3080.0
190.0
218.0
400.0
798.0
790.0
624.0
4424.0
5610.0
3738.0
486.0
380.0
428.0
240.0
536.0
468.0
278.0
82.0
284.0
220.0
0.0
230.0
200.0
368.0
440.0
376.0
366.0
286.0
3140.0
3134.0
2486.0
250.0
280.0
224.0
278.0
378.0
336.0
2424.0
2524.0
2484.0
280.0
258.0
348.0
774.0
398.0
738.0
118.0
184.0
212.0
350.0
218.0
252.0
244.0
358.0
82.0
250.0
0.0
42.0
537.3425
427.4
427.4
0
19
Suspect related to Spectral Match to Lyso-PC(16:0) from NIST14 (predicted molecular formula SIRIUS: C27H56NO7P / BUDDY: C27H56NO7P) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M+H]+
nan
nan
4842.511111111111
4842.511111111111
4068.0
5542.888888888889
6976.0
4854.444444444444
3996.0
4492.0
4377.555555555556
4669.111111111111
4316.888888888889
5132.222222222223
4869.666666666667
5128.0
4529.866666666667
4464.533333333334
4881.533333333334
5181.466666666666
3927.777777777778
4313.25
5084.0
4693.076923076923
4141.428571428572
5558.444444444444
5099.333333333333
4796.8
4995.0
5922.857142857143
5263.2
4925.0
3169.6
5158.166666666667
3883.4545454545455
5168.166666666667
3109.555555555556
5173.2
6207.272727272727
5497.777777777777
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3536.0
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0.0
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4080.0
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3888.0
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0.0
6202.0
5330.0
5066.0
558.2807
288.94
288.94
0
67
6569.688888888889
6569.688888888889
1788.4444444444443
15692.666666666666
3924.0
2045.7777777777776
2682.8888888888887
2722.6666666666665
12978.444444444443
1746.2222222222222
5575.333333333333
16540.444444444445
7415.133333333333
7290.266666666666
5003.666666666667
6947.8
6692.266666666666
6069.0
6329.555555555556
4231.5
8288.0
7283.538461538462
7663.142857142857
5585.333333333333
4770.0
7535.2
6048.6
8112.285714285715
3853.2
8681.333333333334
4583.2
5029.833333333333
9274.727272727272
8088.833333333333
7322.222222222223
5619.6
6059.818181818182
5422.444444444444
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1919.3376
342.56
342.56
0
1
6912.155555555555
6912.155555555555
7922.888888888889
4892.666666666667
6431.555555555556
9986.444444444443
7754.444444444444
6768.444444444444
5262.666666666667
8108.888888888889
6953.555555555556
5040.0
7600.266666666666
6279.666666666667
6856.533333333334
7305.866666666667
6345.8
7084.8
7066.888888888889
7685.5
6623.5
7577.538461538462
5658.571428571428
5938.222222222223
7980.0
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6872.6
6281.714285714285
8349.2
6886.0
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7445.666666666667
7119.272727272727
7047.333333333333
5920.0
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5282.181818181818
6713.555555555556
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1
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761413.3333333334
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759766.4444444445
757253.7333333333
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754675.6666666666
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762077.8666666667
763296.3333333334
752823.7777777778
748187.75
762831.5
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766682.2222222222
748850.0
757924.6
749672.2
769502.2857142857
749700.8
747331.3333333334
752476.0
755371.3333333334
749411.2727272727
770887.6666666666
753831.3333333334
755510.4
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279.256
536.22
536.22
0
10
Suspect related to 11-Hexadecenoic acid, 16-[[(ethylamino)carbonyl]amino]-, (11Z)- (predicted molecular formula SIRIUS: unknown / BUDDY: C21H40N2O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [M-C3H7NO2+H]+
nan
InChI=1S/C19H36N2O3/c1-2-20-19(24)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(22)23/h7,9H,2-6,8,10-17H2,1H3,(H,22,23)(H2,20,21,24)/b9-7- + 28.031 Da
3543.0666666666666
3543.0666666666666
3187.333333333333
3602.4444444444443
3785.777777777778
3581.1111111111118
3395.555555555556
3670.222222222222
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3885.1111111111113
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2873.555555555556
3575.9333333333334
3397.4666666666667
3655.8
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3006.25
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3992.3333333333335
3757.636363636364
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3582.4222222222224
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3020.222222222222
3033.777777777778
3728.222222222222
4683.333333333333
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3183.333333333333
3450.4444444444443
2613.333333333333
3715.533333333333
3530.4666666666667
3501.266666666667
3693.866666666667
3384.4666666666667
3668.933333333333
3425.333333333333
4140.75
4235.25
3242.769230769231
3896.857142857143
3618.0
3553.777777777778
3551.2
3376.4
3046.5714285714284
3266.4
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4824.8
3326.1666666666665
4691.818181818182
1844.5
3773.555555555556
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6910.0
3370.0
3938.0
6674.0
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2868.0
3798.0
3112.0
2628.0
0.0
2470.0
799.5713
476.8
476.8
0
68
Suspect related to Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C42H87O13 / BUDDY: C45H86NO8P) with delta m/z 40.031 (putative explanation: Gly->Pro substitution|Propionaldehyde +40|unspecified; atomic difference: 3C,4H|3C,4H|3C,4H) [M+H]+
nan
nan
306.53333333333336
306.53333333333336
55.333333333333336
760.2222222222222
1149.3333333333333
0.0
0.0
30.22222222222222
33.333333333333336
0.0
0.0
1036.888888888889
182.7333333333333
382.6
354.26666666666665
134.4
219.86666666666667
565.3333333333334
0.0
641.75
1204.0
676.1538461538462
0.0
0.0
55.333333333333336
353.4
0.0
0.0
99.6
0.0
0.0
0.0
321.27272727272725
1915.3333333333333
0.0
0.0
24.727272727272727
33.333333333333336
0.0
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136.0
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3288.0
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515.2319
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2
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21740.222222222223
22486.666666666668
13616.888888888889
28146.88888888889
22006.222222222223
19199.11111111111
17642.88888888889
24128.88888888889
17474.0
23305.4
19997.466666666667
17803.866666666665
20544.266666666663
19892.866666666665
20669.6
15368.0
23451.75
22836.5
18883.53846153846
22000.571428571428
22636.666666666668
19127.33333333333
19137.4
21590.2
20277.42857142857
17978.4
21166.666666666668
18091.2
17998.0
19422.36363636364
15741.0
17120.88888888889
31029.8
26706.545454545456
16575.777777777777
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866.2298
57.57
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0
31
29956.33333333333
29956.33333333333
29140.0
27414.666666666668
29580.0
30869.11111111111
34052.88888888889
29764.222222222223
26988.88888888889
30909.33333333333
33340.88888888889
27503.33333333333
30700.33333333333
31202.8
27965.866666666665
29946.33333333333
29264.733333333334
30657.93333333333
27386.444444444445
31754.5
31476.5
26512.46153846154
29676.285714285717
32223.11111111111
29254.666666666668
29617.2
31035.8
33074.0
32630.8
29082.33333333333
29319.2
27368.5
26397.090909090908
23245.5
27187.33333333333
38780.0
40120.545454545456
26697.555555555555
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33739.333333333336
26404.0
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40292.0
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35352.0
25966.0
26490.0
26052.0
21914.0
27058.0
504.1686
65.77
65.77
0
15
Suspect related to Lactose (predicted molecular formula SIRIUS: C16H30N4O11S / BUDDY: C23H26N4O6S) with delta m/z 144.042 (putative explanation: Condensation product of 3-deoxyglucosone|S-(2-dimethylsuccinyl) cysteine|beta-ureido-dehydroAlanine; atomic difference: 6C,8H,4O|6C,8H,4O|unspecified) [M+H]+
nan
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12?/m1/s1 + 144.042 Da
15875.666666666666
15875.666666666666
14778.888888888889
14896.444444444443
16624.666666666668
16977.777777777777
16158.888888888889
16118.444444444443
15360.888888888889
15813.555555555557
16755.333333333332
15271.777777777776
15555.2
16861.4
15210.4
16248.533333333333
15518.333333333334
15860.133333333331
14673.111111111111
16079.25
16285.25
15126.307692307691
15296.57142857143
16667.333333333332
16148.888888888889
17192.0
15035.8
16642.0
18128.8
14008.0
15517.6
13223.333333333334
15507.272727272728
16223.5
14263.555555555557
18903.4
17985.636363636364
15260.0
12760.0
13636.0
15752.0
12902.0
13762.0
12144.0
12928.0
15860.0
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0.0
27320.0
8688.0
36430.0
3494.0
0.0
38684.0
2634.0
5598.0
5406.0
5830.0
13138.0
50188.0
12084.0
10520.0
3986.0
5580.0
10828.0
42506.0
3360.0
32698.0
27880.0
16510.0
11872.0
10322.0
3396.0
6010.0
6930.0
5028.0
34888.0
5816.0
4822.0
43006.0
9502.0
2524.0
6130.0
6783.0
0.0
34326.0
2658.0
5748.0
11078.0
6492.0
0.0
31242.0
7520.0
48378.0
44240.0
4320.0
0.0
10616.0
10782.0
3744.0
10306.0
6526.0
4836.0
30580.0
10966.0
7852.0
38472.0
3772.0
4596.0
3520.0
10970.0
5290.0
4168.0
3182.0
5216.0
13750.0
2666.0
12388.0
3966.0
0.0
0.0
37332.0
3206.0
5196.0
4658.0
11396.0
3340.0
41490.0
35232.0
0.0
27320.0
8688.0
36430.0
3494.0
0.0
38684.0
2634.0
5598.0
0.0
5830.0
13138.0
50188.0
12084.0
10520.0
3986.0
2990.0
5580.0
0.0
10828.0
42506.0
6426.0
13228.0
0.0
32698.0
27880.0
3654.0
2082.0
11872.0
30938.0
10322.0
3396.0
6010.0
6930.0
5028.0
34888.0
5816.0
4822.0
43006.0
9502.0
2524.0
6130.0
5884.0
0.0
34326.0
2658.0
5748.0
11078.0
6492.0
0.0
0.0
31242.0
7520.0
48378.0
44240.0
4320.0
0.0
7682.0
10616.0
10782.0
3744.0
10306.0
6526.0
4836.0
30580.0
523.3628
459.05
459.05
0
19
Suspect related to Spectral Match to Lyso-PC(16:0) from NIST14 (predicted molecular formula SIRIUS: C27H58NO6P / BUDDY: C27H58NO6P) with delta m/z 28.068 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 28.068 Da
58968.0
58968.0
87753.11111111111
50668.88888888889
37638.0
43660.22222222222
50628.444444444445
78719.77777777778
76308.66666666667
53662.88888888889
66568.22222222222
44071.77777777778
40122.333333333336
61942.93333333333
74838.73333333334
59975.86666666667
57309.8
59618.333333333336
56865.11111111111
50627.25
54880.75
61659.84615384616
62742.0
57894.444444444445
75893.77777777778
58908.0
52699.2
55761.71428571428
62473.6
42908.0
64872.4
50082.0
59802.181818181816
51892.66666666666
65778.88888888889
66137.4
60315.09090909091
68285.77777777778
52512.0
52402.0
53348.0
27852.0
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26816.0
31812.0
27536.0
31044.0
34958.0
30960.0
26252.0
45528.0
31520.0
31296.0
54516.0
48955.0
71077.0
51790.0
45078.0
49844.0
30828.0
35244.0
46436.0
49990.0
55148.0
53484.0
32086.0
30478.0
34372.0
87218.0
77840.0
88314.0
52362.0
67970.66666666667
51598.0
46648.0
44602.0
32186.0
37332.0
52676.0
44882.0
58744.0
87544.0
75259.33333333333
74458.0
73814.0
64665.0
66612.0
62056.0
75160.0
46342.0
54896.0
41600.0
143032.0
116356.0
118756.0
65654.0
62962.0
77100.0
39066.0
48696.0
47864.0
56952.0
58752.0
57744.0
75796.0
57576.0
60986.0
91034.0
95536.0
102794.0
92504.0
107588.0
61588.0
61752.0
93858.0
75390.0
74406.0
50564.0
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52512.0
52402.0
53348.0
27852.0
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26816.0
31812.0
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31520.0
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52362.0
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51598.0
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32186.0
37332.0
52676.0
37316.0
44882.0
49328.0
58744.0
87544.0
78536.0
103632.0
88908.0
74458.0
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51390.0
69708.0
66612.0
59622.0
62056.0
75160.0
46342.0
54896.0
41600.0
143032.0
116356.0
118756.0
65654.0
62962.0
77100.0
39066.0
37984.0
47864.0
56952.0
58752.0
57744.0
75796.0
57576.0
60986.0
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91034.0
95536.0
102794.0
92504.0
107588.0
61588.0
59408.0
61752.0
93858.0
75390.0
74406.0
50564.0
54604.0
51704.0
83.0729
55.61
55.61
0
23
L-Homoarginine
NC(N)=NCCCC[C@H](N)C(=O)O
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
1875.0666666666664
1875.0666666666664
1387.7777777777778
1671.7777777777778
2010.0
1695.5555555555557
1396.888888888889
2342.222222222222
2068.222222222222
2184.4444444444443
2724.8888888888887
1268.888888888889
2468.0666666666666
1034.0
2123.133333333333
3357.4666666666667
1481.7333333333331
786.0
1560.6666666666667
2212.5
1251.75
2555.846153846154
1728.2857142857142
403.55555555555554
2678.222222222222
2503.6
2130.6
1084.857142857143
1665.2
2278.6666666666665
2048.8
2508.0
2820.181818181818
1633.0
1464.2222222222222
2215.4
976.3636363636364
1080.888888888889
4932.0
1292.0
0.0
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1180.0
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6570.0
880.0
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10060.0
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0.0
3454.0
4906.0
918.0
1740.0
353.0
352.0
0.0
3488.0
0.0
1358.0
5640.0
0.0
4834.0
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3476.0
6968.0
820.0
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1154.0
1090.0
4286.0
0.0
822.0
580.0
0.0
0.0
0.0
888.0
1006.0
842.0
7028.0
2459.333333333333
1416.0
0.0
0.0
654.0
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834.0
1006.0
1156.0
1228.0
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1868.0
0.0
0.0
804.0
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3327.0
1128.0
3050.0
1262.0
0.0
740.0
0.0
0.0
4900.0
0.0
9782.0
2804.0
1124.0
6048.0
0.0
6036.0
1248.0
1248.0
636.0
0.0
0.0
4932.0
1292.0
0.0
6676.0
1180.0
1278.0
6570.0
880.0
1220.0
10060.0
0.0
0.0
3454.0
4906.0
918.0
1740.0
0.0
704.0
0.0
3488.0
0.0
1358.0
5640.0
0.0
4834.0
1648.0
3476.0
6968.0
820.0
0.0
0.0
1154.0
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4286.0
0.0
822.0
580.0
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888.0
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706.0
842.0
7028.0
848.0
0.0
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1416.0
0.0
670.0
0.0
654.0
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5248.0
834.0
1006.0
1156.0
1228.0
926.0
1868.0
0.0
0.0
804.0
6348.0
1364.0
1128.0
3050.0
1262.0
0.0
740.0
0.0
0.0
5860.0
4900.0
0.0
9782.0
2804.0
1124.0
6048.0
5290.0
0.0
6036.0
1248.0
1248.0
636.0
0.0
0.0
108.0938
522.42
522.42
0
13
23370.422222222223
23370.422222222223
0.0
30682.0
46594.444444444445
19650.666666666668
21709.33333333333
19497.777777777777
14574.888888888889
12.0
35166.22222222222
45816.88888888889
22200.533333333333
20819.93333333333
27090.8
25707.93333333333
27884.866666666665
16518.466666666667
40714.444444444445
24423.0
28707.5
5805.076923076923
13536.57142857143
10487.333333333334
15304.666666666666
23015.2
38422.8
42162.0
16243.2
39061.66666666666
19128.0
17737.5
68.72727272727273
76.83333333333333
11119.111111111111
51151.0
51717.09090909091
33012.666666666664
0.0
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0.0
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98990.0
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164.0
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195384.0
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378.0
37326.0
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48864.0
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54494.0
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52946.66666666666
0.0
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94386.0
0.0
81216.0
0.0
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0.0
0.0
0.0
130670.0
0.0
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0.0
35998.0
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123488.0
0.0
0.0
0.0
0.0
0.0
146.0
117152.0
111950.0
56984.0
0.0
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95640.0
0.0
0.0
0.0
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100072.0
0.0
0.0
0.0
504.0
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136878.0
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136414.0
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0.0
98990.0
0.0
164.0
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195384.0
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756.0
74652.0
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48864.0
94756.0
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97956.0
54494.0
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0.0
0.0
158840.0
0.0
0.0
94386.0
0.0
81216.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
130670.0
0.0
0.0
0.0
0.0
0.0
35998.0
0.0
123488.0
0.0
0.0
0.0
0.0
0.0
146.0
117152.0
111950.0
113860.0
0.0
0.0
95640.0
0.0
0.0
0.0
0.0
0.0
100072.0
0.0
0.0
0.0
504.0
0.0
108.0
0.0
136878.0
0.0
0.0
0.0
0.0
136414.0
783.5768
467.54
467.54
0
25
Suspect related to trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium (predicted molecular formula SIRIUS: C38H82N5O9P / BUDDY: C44H82NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
1457.0444444444445
1457.0444444444445
910.6666666666666
1236.4444444444443
1483.3333333333333
1469.111111111111
1009.5555555555557
1960.0
1849.111111111111
1678.4444444444443
2188.222222222222
785.5555555555555
2094.8
612.8
1663.5333333333333
2871.333333333333
1060.3333333333333
439.4666666666666
1142.2222222222222
1749.75
1075.5
1954.923076923077
1377.7142857142858
229.55555555555557
2095.777777777778
2351.2
1626.6
355.42857142857144
1156.8
1757.6666666666667
1168.4
2248.833333333333
2383.454545454545
1062.5
1253.5555555555557
2118.4
454.9090909090909
615.3333333333334
3918.0
714.0
336.0
7066.0
0.0
0.0
7040.0
0.0
436.0
8690.0
194.0
736.0
3400.0
4558.0
0.0
1054.0
108.0
311.0
0.0
3576.0
0.0
896.0
4756.0
760.0
4246.0
1486.0
2772.0
5568.0
0.0
426.0
0.0
0.0
224.0
2786.0
177.33333333333334
0.0
214.0
226.0
0.0
390.0
0.0
688.0
0.0
4922.0
1874.0
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152.0
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5330.0
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344.0
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140.0
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2640.0
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732.0
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3918.0
714.0
336.0
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7040.0
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436.0
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216.0
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224.0
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532.0
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390.0
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622.0
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152.0
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314.0
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344.0
1476.0
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5246.0
188.0
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2488.0
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140.0
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440.0
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5622.0
5826.0
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8012.0
2640.0
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5396.0
3298.0
0.0
5546.0
0.0
0.0
0.0
732.0
0.0
556.4812
522.96
522.96
0
54
20852.044444444444
20852.044444444444
19069.11111111111
14753.777777777776
23056.222222222223
17952.0
23233.555555555555
21006.88888888889
23146.0
22945.33333333333
20349.777777777777
23007.777777777777
21080.2
22115.733333333334
19360.2
18393.866666666665
22520.533333333333
21641.733333333334
20908.666666666668
21258.5
22784.5
19559.23076923077
20495.42857142857
20166.222222222223
20016.666666666668
20220.4
23166.4
20415.714285714286
13588.8
26015.0
22187.6
23329.0
12024.727272727272
19934.666666666668
23696.222222222223
20308.0
23606.545454545456
23806.444444444445
0.0
34994.0
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22938.666666666668
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21770.0
16731.333333333332
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23082.0
21978.0
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22922.0
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23414.0
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22266.0
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20824.0
23368.0
215.0205
725.82
725.82
0
4
48559.688888888886
48559.688888888886
55368.22222222222
20151.11111111111
38471.11111111111
44654.88888888889
81172.88888888889
50832.0
27727.33333333333
58125.77777777778
61258.66666666666
47834.88888888889
38266.53333333333
49892.66666666666
57519.86666666667
58875.26666666667
43636.73333333333
43167.066666666666
55195.11111111111
22197.0
60398.5
45325.69230769231
48782.28571428572
53820.444444444445
48558.444444444445
44305.8
55981.4
51122.857142857145
64261.2
63288.0
104837.6
73111.83333333333
15440.727272727272
52.66666666666666
40529.333333333336
56596.2
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63103.77777777778
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18990.666666666668
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757.5616
503.58
503.58
0
25
Suspect related to Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C43H76N5O4P / BUDDY: C42H80NO8P) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M+H]+
nan
nan
2993.0444444444443
2993.0444444444443
2756.222222222222
3738.6666666666665
2873.555555555556
2730.222222222222
3170.8888888888887
2653.333333333333
3541.333333333333
2788.0
2137.555555555556
3540.6666666666665
2793.266666666667
3406.4666666666667
2779.4
2946.866666666667
3062.0
2970.266666666667
2735.777777777778
3164.75
4075.5
3303.3846153846152
2660.285714285714
2282.4444444444443
2834.6666666666665
4157.8
2114.4
2355.428571428572
2431.6
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2170.8
2365.1666666666665
3214.7272727272725
5105.166666666667
2936.6666666666665
2855.2
2145.818181818182
2304.222222222222
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1806.0
2140.0
3830.0
2252.0
195.0095
264.95
264.95
0
4
18340.666666666668
18340.666666666668
13294.666666666666
16932.0
16326.666666666666
12800.888888888889
24531.33333333333
20826.0
18416.88888888889
17217.777777777777
26642.88888888889
16417.555555555555
19521.266666666663
18302.8
17197.933333333334
19250.8
17153.266666666666
18617.93333333333
14232.444444444443
15990.0
19912.25
17373.384615384617
20266.571428571428
19725.555555555555
18338.444444444445
18199.4
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16128.666666666666
16032.363636363636
12050.833333333334
15496.666666666666
28003.8
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307.0833
104.88
104.88
0
7
GLUTATHIONE - 30.0 eV
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
8274.355555555556
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16954.4
5422.533333333334
2446.133333333333
7214.222222222223
10207.0
5333.5
11148.153846153846
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13125.111111111111
11927.4
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187.1206
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13
4713.288888888889
4713.288888888889
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5538.222222222223
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4682.153846153846
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4545.2
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13423.933333333332
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1875.291
332.51
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1
22179.755555555555
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14611.555555555557
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20488.88888888889
24177.33333333333
26003.555555555555
25659.777777777777
28544.0
17490.666666666668
22238.88888888889
14854.888888888889
23524.8
20714.533333333333
22299.93333333333
22817.866666666665
19409.93333333333
24311.466666666667
18712.88888888889
27426.0
25025.5
32039.07692307692
25400.285714285717
12140.888888888889
19588.444444444445
17224.4
24132.0
16387.428571428572
11241.2
19840.0
34462.0
21221.83333333333
33067.09090909091
25522.0
22839.11111111111
19538.8
21713.81818181818
9351.777777777776
4008.0
23906.0
10112.0
21748.0
40068.0
17118.0
8956.0
48508.0
53650.0
50252.0
0.0
26426.0
25574.0
27688.0
29458.0
35046.0
53212.0
14283.0
45010.0
10670.0
43968.0
23648.0
0.0
2584.0
35824.0
28302.0
6614.0
24212.0
2194.0
0.0
0.0
10826.0
44106.0
21268.0
17656.0
31442.0
35250.0
8106.0
0.0
2726.0
17538.0
11726.0
16646.0
48986.0
21821.33333333333
23466.0
6566.0
12928.0
32186.0
5714.0
31646.0
7676.0
11106.0
48516.0
14816.0
14248.0
9482.0
16886.0
51944.0
31064.0
1616.0
9848.0
8618.0
54034.0
30088.0
29836.0
34618.0
11550.0
1982.0
23300.0
6112.0
24642.0
20196.0
82378.0
32480.0
25576.0
11704.0
8334.0
50670.0
20922.0
0.0
19068.0
4008.0
23906.0
10112.0
21748.0
40068.0
17118.0
8956.0
48508.0
53650.0
50252.0
0.0
26426.0
25574.0
27688.0
29458.0
35046.0
31634.0
28566.0
45010.0
10670.0
43968.0
23648.0
0.0
2584.0
35824.0
28302.0
6614.0
24212.0
2194.0
0.0
0.0
10826.0
44106.0
21268.0
18014.0
31442.0
35250.0
8106.0
0.0
2726.0
17538.0
6696.0
11726.0
74790.0
16646.0
48986.0
15898.0
28258.0
0.0
23466.0
6566.0
36428.0
4514.0
32186.0
21342.0
5714.0
31646.0
7676.0
11106.0
48516.0
14816.0
14248.0
9482.0
16886.0
51944.0
31064.0
1616.0
19696.0
8618.0
54034.0
30088.0
29836.0
34618.0
11550.0
1982.0
13138.0
23300.0
6112.0
24642.0
20196.0
82378.0
32480.0
0.0
25576.0
11704.0
8334.0
50670.0
20922.0
0.0
19068.0
739.5146
516.29
516.29
0
10
Suspect related to Spectral Match to 1,2-Diarachidonoyl-sn-glycero-3-phosphoethanolamine from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -48.0 (putative explanation: Phe->Val substitution; atomic difference: -4C) [M+H]+
nan
nan
5305.555555555556
5305.555555555556
7515.777777777777
4286.888888888889
3475.555555555556
6060.444444444444
4947.333333333333
4561.333333333333
6406.0
5329.333333333333
5842.0
4630.888888888889
5816.666666666667
5782.0
4318.0
5437.266666666666
5113.133333333333
5366.266666666666
5739.111111111111
6343.75
4887.0
5306.461538461538
5405.714285714285
4841.555555555556
4910.0
5405.0
5115.8
5172.285714285715
6158.0
5748.666666666667
5689.6
4843.666666666667
5869.636363636364
4383.166666666667
4974.444444444444
5703.0
5377.272727272727
5281.333333333333
7270.0
7340.0
6648.0
4840.0
5306.0
3838.0
4328.0
4420.0
3216.0
6712.0
5574.0
6012.0
5544.0
5984.0
4656.0
5596.0
4692.0
5868.0
7956.0
7716.0
7914.0
6236.0
6304.0
6296.0
5498.0
6598.0
6454.0
4624.0
6526.0
4964.0
9324.0
9314.0
9558.0
3928.0
5992.0
4740.0
4882.0
5986.0
3006.0
6856.0
6404.0
5310.0
5150.0
5238.0
4641.333333333333
5802.0
6070.0
5453.0
6496.0
5670.0
5388.0
5034.0
4908.0
3670.0
6422.0
5840.0
5926.0
3472.0
3284.0
4310.0
2642.0
1462.0
2800.0
5196.0
5220.0
5324.0
6002.0
0.0
6796.0
2488.0
2902.0
6118.0
5368.0
4804.0
4360.0
4250.0
5800.0
6258.0
6012.0
4962.0
2144.0
4846.0
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7340.0
6648.0
4840.0
5306.0
3838.0
4328.0
4420.0
3216.0
6712.0
5574.0
6012.0
5544.0
5984.0
4656.0
5596.0
4300.0
5830.0
7956.0
7716.0
7914.0
6236.0
6304.0
6296.0
5498.0
6598.0
6454.0
4624.0
6526.0
4964.0
9324.0
9314.0
9558.0
3928.0
4864.0
4740.0
4882.0
5986.0
3006.0
6856.0
6404.0
7246.0
5310.0
5084.0
5150.0
5238.0
5762.0
5866.0
5906.0
5802.0
6070.0
5092.0
6006.0
6496.0
4900.0
5670.0
5388.0
5034.0
4908.0
3670.0
6422.0
5840.0
5926.0
3472.0
3284.0
4310.0
2642.0
0.0
2800.0
5196.0
5220.0
5324.0
6002.0
0.0
6796.0
3070.0
2488.0
2902.0
6118.0
5368.0
4804.0
4360.0
2924.0
4250.0
5800.0
6258.0
6012.0
4962.0
2144.0
4846.0
290.0891
307.35
307.35
0
43
2808.688888888889
2808.688888888889
3346.6666666666665
3778.222222222222
1804.888888888889
2401.333333333333
3118.6666666666665
1806.6666666666667
2495.333333333333
2678.0
3456.222222222222
3200.8888888888887
2862.4
2383.6
3180.0666666666666
3633.4
2011.6666666666667
2781.0
3255.333333333333
2200.75
2214.5
2933.538461538461
3487.714285714286
2035.555555555556
1690.2222222222222
2872.6
3981.0
3363.428571428572
4302.8
4025.0
3995.6
4816.166666666667
3510.7272727272725
24.0
3971.555555555556
1420.8
2580.3636363636365
1344.888888888889
4798.0
4814.0
4018.0
6934.0
2614.0
7394.0
4284.0
0.0
0.0
2216.0
0.0
1214.0
1074.0
5704.0
3194.0
2246.0
1930.0
1754.0
4036.0
5424.0
4194.0
6136.0
0.0
0.0
1768.0
1488.0
1966.0
3558.0
2232.0
2068.0
206.0
2828.0
5756.0
0.0
2825.333333333333
4216.0
1964.0
360.0
0.0
2250.0
3498.0
3662.0
242.0
5182.0
2041.3333333333333
1316.0
1872.0
3123.0
2022.0
1506.0
1436.0
7126.0
2650.0
0.0
3574.0
0.0
4126.0
7598.0
82.0
3654.0
2486.0
1628.0
3894.0
5954.0
2166.0
234.0
3440.0
3238.0
3654.0
1030.0
120.0
1882.0
2724.0
0.0
5680.0
3144.0
3188.0
4752.0
12052.0
7676.0
0.0
3498.0
4798.0
4814.0
4018.0
6934.0
2614.0
7394.0
4284.0
0.0
0.0
2216.0
0.0
1214.0
1074.0
5704.0
3194.0
2246.0
0.0
2498.0
4036.0
5424.0
4194.0
6136.0
0.0
0.0
1768.0
1488.0
1966.0
3558.0
2232.0
2068.0
206.0
2828.0
5756.0
0.0
1512.0
4216.0
1964.0
360.0
0.0
2250.0
3498.0
4080.0
3662.0
3860.0
242.0
5182.0
0.0
2884.0
1010.0
1316.0
1872.0
3824.0
3296.0
2022.0
2950.0
1506.0
1436.0
7126.0
2650.0
0.0
3574.0
0.0
4126.0
7598.0
82.0
3654.0
2486.0
3256.0
3894.0
5954.0
2166.0
234.0
3440.0
3238.0
3654.0
2300.0
1030.0
120.0
1882.0
2724.0
0.0
5680.0
0.0
3144.0
3188.0
4752.0
12052.0
7676.0
0.0
3498.0
803.5436
532.83
532.83
0
45
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[icosa-5.8.11.14.17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C44H80NO8P / BUDDY: C44H80NO8P) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+Na]+
nan
nan
4806.422222222222
4806.422222222222
4150.444444444444
4019.1111111111113
4306.222222222223
4882.0
4350.666666666667
5679.555555555556
4032.222222222222
4549.333333333333
8529.333333333334
3565.333333333333
5406.466666666666
4410.933333333333
4601.866666666667
5053.2
4460.666666666667
4905.4
4046.8888888888887
5013.5
3835.25
4104.153846153846
5624.285714285715
4551.111111111111
5597.777777777777
6154.8
4795.2
4543.142857142857
5271.2
4042.3333333333335
4850.0
3753.5
4597.090909090909
3595.1666666666665
3706.6666666666665
7731.4
7122.545454545455
3327.1111111111118
4292.0
4272.0
3652.0
170.0
4642.0
3644.0
3394.0
4114.0
2968.0
6090.0
4420.0
5566.0
6192.0
4974.0
3708.0
9916.0
3917.0
8434.0
3750.0
4354.0
5122.0
5032.0
4924.0
7372.0
12478.0
11096.0
12704.0
3876.0
408.0
3768.0
3392.0
2992.0
5048.0
4262.0
4980.0
3238.0
6148.0
5818.0
2512.0
4332.0
6894.0
3898.0
5280.0
4270.0
3862.0
3256.0
3468.0
4495.0
4628.0
4622.0
7278.0
2808.0
5352.0
2884.0
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3086.0
3426.0
3992.0
3430.0
7444.0
4042.0
3518.0
6020.0
4100.0
5710.0
3012.0
4562.0
3496.0
3856.0
3434.0
4214.0
4438.0
2998.0
2688.0
4222.0
3702.0
10988.0
7428.0
5572.0
4594.0
4252.0
4146.0
4292.0
4272.0
3652.0
170.0
4642.0
3644.0
3394.0
4114.0
2968.0
6090.0
4420.0
5566.0
6192.0
4974.0
3708.0
9916.0
4644.0
10652.0
3750.0
4354.0
5122.0
5032.0
4924.0
7372.0
12478.0
11096.0
12704.0
3876.0
408.0
3768.0
3392.0
2992.0
5048.0
4262.0
5350.0
3238.0
6148.0
5818.0
2512.0
4332.0
6894.0
3814.0
3898.0
3190.0
5280.0
4270.0
3236.0
5776.0
6216.0
3256.0
3468.0
3376.0
4392.0
4628.0
4598.0
4622.0
7278.0
2808.0
5352.0
2884.0
7194.0
3086.0
3426.0
3992.0
3430.0
7444.0
4042.0
3740.0
6020.0
4100.0
5710.0
3012.0
4562.0
3496.0
3856.0
4974.0
3434.0
4214.0
4438.0
2998.0
2688.0
4222.0
3296.0
3702.0
10988.0
7428.0
5572.0
4594.0
4252.0
4146.0
85.089
112.61
112.61
0
4
3083.3555555555554
3083.3555555555554
2297.1111111111118
2516.222222222222
3405.1111111111118
2852.8888888888887
3558.0
4074.8888888888887
1788.4444444444443
2624.8888888888887
4417.777777777777
3298.222222222222
3429.6666666666665
2966.0
2854.4
2953.266666666667
3169.6666666666665
3127.133333333333
2474.222222222222
2875.0
2897.75
2913.846153846154
3044.5714285714284
3320.8888888888887
3044.4444444444443
3140.2
3660.6
3509.1428571428573
3012.4
3135.6666666666665
3338.8
2961.333333333333
2666.3636363636365
2194.6666666666665
2976.4444444444443
3869.8
3706.909090909091
3274.222222222222
3762.0
2960.0
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3002.0
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1570.0
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0.0
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5612.0
3052.0
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2230.0
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3934.0
2148.0
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3606.0
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3346.6666666666665
2142.0
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3127.0
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4662.0
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2738.0
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4662.0
4600.0
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4208.0
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4350.0
4072.0
3468.0
0.0
3812.0
1266.6264
306.92
306.92
0
8
5603.222222222223
5603.222222222223
4092.444444444444
4743.333333333333
4985.111111111111
7162.222222222223
6420.888888888889
7489.777777777777
4042.8888888888887
5130.888888888889
6485.111111111111
5479.555555555556
6680.133333333333
5324.933333333333
4804.6
5786.733333333334
5614.8
5408.133333333333
4837.555555555556
5757.0
5651.75
5699.846153846154
6013.714285714285
5540.222222222223
6016.666666666667
5586.4
5196.8
5920.571428571428
6075.6
5524.0
5797.6
5004.333333333333
5535.818181818182
4694.333333333333
3982.222222222222
7601.2
7060.363636363636
4998.444444444444
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3556.0
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6437.333333333333
3508.0
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4971.333333333333
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3406.0
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2904.0
3340.0
2268.0
5388.0
3244.0
3538.0
3702.0
6808.0
7124.0
6138.0
7514.0
5764.0
5384.0
6728.0
4888.0
4538.0
4258.0
2640.0
2494.0
3860.0
4776.0
4682.0
7150.0
4318.0
4830.0
6412.0
6084.0
5680.0
251.1014
236.37
236.37
0
31
2'-Deoxyadenosine - 40.0 eV
c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
44839.64444444444
44839.64444444444
42816.22222222222
46582.0
44017.333333333336
43764.22222222222
45472.22222222222
46623.333333333336
42404.444444444445
46081.77777777778
49312.22222222222
41322.66666666666
45279.26666666667
46549.2
42690.46666666667
45648.46666666667
43732.86666666667
45137.6
42221.11111111111
44097.5
43997.0
40830.0
47232.28571428572
49382.0
45596.88888888889
43936.8
45614.0
48441.142857142855
52934.8
37969.66666666666
42952.4
40554.833333333336
44686.0
38933.333333333336
37807.55555555556
58262.6
55866.0
38387.77777777778
52690.0
36430.0
45026.0
39718.0
57722.0
50816.0
34884.0
38800.0
36470.0
46466.0
38370.0
37882.0
60132.0
42202.0
40086.0
60878.0
37969.0
57433.0
35124.0
38388.0
45964.0
37982.0
38776.0
60720.0
57520.0
53904.0
57388.0
38854.0
40170.0
41210.0
34634.0
38918.0
43880.0
40438.0
53795.333333333336
37928.0
56586.0
56472.0
39770.0
46026.0
58784.0
36226.0
56312.0
42450.0
44525.333333333336
39780.0
39814.0
49412.0
54694.0
39640.0
58388.0
35752.0
56110.0
39028.0
56358.0
37218.0
40192.0
40672.0
40256.0
56154.0
39302.0
38608.0
54516.0
48706.0
44406.0
24222.0
54904.0
38070.0
43792.0
38370.0
37328.0
47452.0
37330.0
38316.0
42814.0
38914.0
55896.0
45354.0
36238.0
38464.0
44482.0
37834.0
52690.0
36430.0
45026.0
39718.0
57722.0
50816.0
34884.0
38800.0
36470.0
46466.0
38370.0
37882.0
60132.0
42202.0
40086.0
60878.0
38412.0
55394.0
35124.0
38388.0
45964.0
37982.0
38776.0
60720.0
57520.0
53904.0
57388.0
38854.0
40170.0
41210.0
34634.0
38918.0
43880.0
40438.0
55534.0
37928.0
56586.0
56472.0
39770.0
46026.0
58784.0
49016.0
36226.0
37526.0
56312.0
42450.0
44004.0
56836.0
59472.0
39780.0
39814.0
43634.0
59342.0
54694.0
39482.0
39640.0
58388.0
35752.0
56110.0
39028.0
56358.0
37218.0
40192.0
40672.0
40256.0
56154.0
39302.0
39356.0
54516.0
48706.0
44406.0
24222.0
54904.0
38070.0
43792.0
45938.0
38370.0
37328.0
47452.0
37330.0
38316.0
42814.0
37860.0
38914.0
55896.0
45354.0
36238.0
38464.0
44482.0
37834.0
176.9993
736.91
736.91
0
4
31087.444444444445
31087.444444444445
34008.88888888889
31188.222222222223
25990.88888888889
33204.0
33832.0
21819.11111111111
39343.333333333336
31424.444444444445
32085.33333333333
27978.222222222223
32948.066666666666
31981.066666666666
28333.2
31858.33333333333
30573.2
30830.8
31907.33333333333
31592.5
31677.75
31644.615384615383
28467.42857142857
29294.0
32034.0
31195.6
32244.2
29648.571428571428
35897.6
30786.0
26746.8
27462.5
34311.63636363636
31079.5
28088.222222222223
36017.6
35535.09090909091
24016.0
33862.0
32570.0
33274.0
28930.0
34766.0
24552.0
25060.0
27588.0
25820.0
39866.0
41996.0
31972.0
43106.0
34764.0
33168.0
26034.0
25885.0
42431.0
45458.0
38450.0
39260.0
26780.0
29400.0
38190.0
39704.0
33790.0
38390.0
23942.0
24904.0
32338.0
39550.0
30590.0
39048.0
30622.0
28478.0
27620.0
31668.0
28094.0
18480.0
27116.0
51542.0
33408.0
41744.0
19544.0
21992.666666666668
34636.0
31520.0
32243.0
40334.0
28762.0
39734.0
27432.0
35762.0
29546.0
42416.0
25840.0
28930.0
32848.0
31544.0
34408.0
23120.0
26826.0
28252.0
28826.0
27732.0
22834.0
36832.0
27216.0
26626.0
15328.0
16474.0
41530.0
31966.0
42770.0
26008.0
24036.0
31992.0
25560.0
26034.0
26880.0
27822.0
23178.0
33862.0
32570.0
33274.0
28930.0
34766.0
24552.0
25060.0
27588.0
25820.0
39866.0
41996.0
31972.0
43106.0
34764.0
33168.0
26034.0
24146.0
36362.0
45458.0
38450.0
39260.0
26780.0
29400.0
38190.0
39704.0
33790.0
38390.0
23942.0
24904.0
32338.0
39550.0
30590.0
39048.0
30622.0
35404.0
27620.0
31668.0
28094.0
18480.0
27116.0
51542.0
26952.0
33408.0
27624.0
41744.0
19544.0
16064.0
23078.0
48500.0
34636.0
31520.0
30572.0
39684.0
40334.0
24802.0
28762.0
39734.0
27432.0
35762.0
29546.0
42416.0
25840.0
28930.0
32848.0
31544.0
34408.0
23120.0
25836.0
28252.0
28826.0
27732.0
22834.0
36832.0
27216.0
26626.0
19342.0
15328.0
16474.0
41530.0
31966.0
42770.0
26008.0
27816.0
24036.0
31992.0
25560.0
26034.0
26880.0
27822.0
23178.0
295.0583
54.16
54.16
0
56
98588.93333333332
98588.93333333332
101020.44444444444
102811.33333333331
108974.88888888888
99051.77777777778
90927.77777777778
90746.22222222222
100976.88888888888
101659.33333333331
82081.77777777778
107638.88888888888
102467.6
96170.0
97129.2
93398.26666666666
102832.53333333334
99536.0
100985.33333333331
101320.25
100803.75
111434.92307692308
92240.28571428572
92265.33333333331
101317.11111111112
95977.4
88106.2
95675.71428571428
91214.0
93044.66666666669
92770.4
92913.83333333331
107999.63636363635
143821.16666666666
91500.88888888888
77837.4
78689.81818181818
99836.44444444444
89960.0
99610.0
100650.0
97646.0
107406.0
92198.0
84444.0
142694.0
147246.0
77402.0
157944.0
91314.0
75836.0
90638.0
98966.0
85876.0
113524.0
79459.0
137734.0
94336.0
109962.0
99212.0
155114.0
78998.0
90362.0
62554.0
77034.0
79582.0
114916.0
131740.0
130354.0
95668.0
108414.0
139960.0
83808.66666666667
86070.0
80606.0
75864.0
173766.0
97364.0
88864.0
93282.0
76126.0
80422.0
94942.66666666669
93122.0
91536.0
83955.0
89178.0
109404.0
63112.0
97778.0
80468.0
147138.0
87684.0
99756.0
97088.0
114272.0
137604.0
77660.0
97350.0
116342.0
87078.0
93690.0
95912.0
92442.0
81614.0
94978.0
106514.0
77876.0
91270.0
79852.0
90784.0
128550.0
83272.0
98678.0
66878.0
86472.0
95918.0
100110.0
124526.0
92492.0
89960.0
99610.0
100650.0
97646.0
107406.0
92198.0
84444.0
142694.0
147246.0
77402.0
157944.0
91314.0
75836.0
90638.0
98966.0
85876.0
126652.0
76002.0
137734.0
94336.0
109962.0
99212.0
155114.0
78998.0
90362.0
62554.0
77034.0
79582.0
114916.0
131740.0
130354.0
95668.0
108414.0
139960.0
72486.0
86070.0
80606.0
75864.0
173766.0
97364.0
88864.0
96534.0
93282.0
100396.0
76126.0
80422.0
95340.0
82406.0
82916.0
93122.0
91536.0
88616.0
80908.0
89178.0
87002.0
109404.0
63112.0
97778.0
80468.0
147138.0
87684.0
99756.0
97088.0
114272.0
137604.0
77660.0
97350.0
91726.0
87078.0
93690.0
95912.0
92442.0
81614.0
94978.0
106514.0
100872.0
77876.0
91270.0
79852.0
90784.0
128550.0
83272.0
140958.0
98678.0
66878.0
86472.0
95918.0
100110.0
124526.0
92492.0
267.2559
547.67
547.67
0
10
Suspect related to Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid (predicted molecular formula SIRIUS: C17H33NO / BUDDY: C17H33NO) with delta m/z -12.985 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- - 12.985 Da
8001.777777777777
8001.777777777777
8235.777777777777
8104.0
7868.444444444444
7658.222222222223
8014.0
8228.888888888889
8285.111111111111
8358.666666666666
7398.0
7866.666666666667
7718.466666666666
8384.333333333334
7902.533333333334
7316.533333333334
8247.866666666667
8440.933333333332
8231.111111111111
7907.5
7980.0
7482.307692307692
8267.42857142857
9349.333333333334
7565.777777777777
7445.6
7677.4
8624.57142857143
7738.4
7197.0
7584.8
7065.833333333333
8484.181818181818
8371.666666666666
7452.666666666667
8314.0
9059.09090909091
7991.333333333333
5154.0
8476.0
6816.0
5646.0
9838.0
7650.0
4308.0
7890.0
8178.0
3806.0
7358.0
7800.0
6674.0
5946.0
8630.0
9450.0
9053.0
8715.0
11400.0
7086.0
9408.0
8010.0
6636.0
11792.0
8326.0
8492.0
7000.0
4070.0
7318.0
9906.0
11004.0
8326.0
8366.0
6772.0
8105.333333333333
7150.0
10384.0
8674.0
8338.0
7688.0
9256.0
7366.0
9412.0
7186.0
8028.0
8190.0
7360.0
8616.0
10510.0
9264.0
6658.0
7640.0
9032.0
7656.0
8944.0
9060.0
7976.0
9976.0
8118.0
9532.0
4960.0
8272.0
8770.0
8440.0
8578.0
8782.0
10094.0
8302.0
8016.0
5546.0
8298.0
4386.0
6604.0
10772.0
4448.0
9250.0
3948.0
7658.0
7516.0
7116.0
10508.0
7554.0
5154.0
8476.0
6816.0
5646.0
9838.0
7650.0
4308.0
7890.0
8178.0
3806.0
7358.0
7800.0
6674.0
5946.0
8630.0
9450.0
10420.0
8070.0
11400.0
7086.0
9408.0
8010.0
6636.0
11792.0
8326.0
8492.0
7000.0
4070.0
7318.0
9906.0
11004.0
8326.0
8366.0
6772.0
8254.0
7150.0
10384.0
8674.0
8338.0
7688.0
9256.0
7216.0
7366.0
7686.0
9412.0
7186.0
8864.0
8846.0
9360.0
8190.0
7360.0
7840.0
9512.0
10510.0
7720.0
9264.0
6658.0
7640.0
9032.0
7656.0
8944.0
9060.0
7976.0
9976.0
8118.0
9532.0
4960.0
9314.0
8770.0
8440.0
8578.0
8782.0
10094.0
8302.0
8016.0
7380.0
5546.0
8298.0
4386.0
6604.0
10772.0
4448.0
7230.0
9250.0
3948.0
7658.0
7516.0
7116.0
10508.0
7554.0
277.2402
450.56
450.56
0
10
Suspect related to Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 (predicted molecular formula SIRIUS: C18H33NO2 / BUDDY: C18H33NO2) with delta m/z -0.984 (putative explanation: Amidation|Asp->Asn substitution|Glu->Gln substitution; atomic difference: 1H,1N,-1O|1H,1N,-1O|1H,1N,-1O) [M-H2O+H]+
nan
nan
10746.066666666668
10746.066666666668
9589.555555555557
12573.111111111111
10503.111111111111
9375.111111111111
10178.666666666666
12079.111111111111
11434.666666666666
9023.555555555557
11184.222222222224
11519.555555555557
11069.0
11506.866666666669
9662.333333333334
10943.466666666667
10453.6
10841.133333333331
10152.222222222224
10056.5
10803.0
10673.076923076924
11950.57142857143
11565.333333333334
10147.555555555557
10952.4
10629.0
10752.285714285714
9922.0
10173.333333333334
10096.4
10760.666666666666
11763.636363636364
9663.666666666666
10646.222222222224
11920.2
11020.90909090909
10586.0
8378.0
7168.0
8100.0
13914.0
14028.0
10928.0
11346.0
14270.0
12852.0
10760.0
4874.0
10586.0
9590.0
11102.0
11102.0
13482.0
12279.0
12094.0
12264.0
12046.0
12430.0
11916.0
4168.0
14272.0
11840.0
9730.0
11348.0
10100.0
12014.0
13024.0
10962.0
12360.0
10704.0
12804.0
11501.333333333334
12272.0
12650.0
10944.0
4606.0
9910.0
11506.0
12146.0
12472.0
11278.0
11870.0
11806.0
9170.0
11808.0
11282.0
13674.0
11568.0
11740.0
12076.0
12848.0
8888.0
9426.0
10320.0
12048.0
13198.0
12710.0
8982.0
5132.0
9094.0
8254.0
8852.0
10056.0
8182.0
7766.0
7444.0
9726.0
10648.0
11524.0
8768.0
12400.0
8940.0
8796.0
8860.0
10448.0
10792.0
10894.0
12502.0
8478.0
8378.0
7168.0
8100.0
13914.0
14028.0
10928.0
11346.0
14270.0
12852.0
10760.0
4874.0
10586.0
9590.0
11102.0
11102.0
13482.0
12754.0
11684.0
12264.0
12046.0
12430.0
11916.0
4168.0
14272.0
11840.0
9730.0
11348.0
10100.0
12014.0
13024.0
10962.0
12360.0
10704.0
12804.0
11256.0
12272.0
12650.0
10944.0
4606.0
9910.0
11506.0
9578.0
12146.0
11804.0
12472.0
11278.0
13860.0
13670.0
12504.0
11806.0
9170.0
10140.0
11218.0
11282.0
12398.0
13674.0
11568.0
11740.0
12076.0
12848.0
8888.0
9426.0
10320.0
12048.0
13198.0
12710.0
8982.0
9784.0
9094.0
8254.0
8852.0
10056.0
8182.0
7766.0
7444.0
11610.0
9726.0
10648.0
11524.0
8768.0
12400.0
8940.0
480.0
8796.0
8860.0
10448.0
10792.0
10894.0
12502.0
8478.0
596.2958
448.7
448.7
0
10
Suspect related to NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C35H37N3O5) with delta m/z 119.013 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+
nan
InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30) + 119.013 Da
5116.444444444444
5116.444444444444
4830.444444444444
6226.0
5967.111111111111
5206.888888888889
2731.1111111111118
4144.666666666667
4796.0
6035.555555555556
4495.555555555556
6731.111111111111
5884.466666666666
4747.933333333333
4716.933333333333
4742.8
5672.933333333333
4933.6
5488.0
4895.75
5169.25
6094.0
4388.0
4938.222222222223
6358.888888888889
5048.0
3927.0
4172.285714285715
4126.4
3471.0
3910.4
3877.3333333333335
6870.909090909091
10575.333333333334
3554.0
3809.4
4504.545454545455
3425.333333333333
3314.0
3536.0
4480.0
4146.0
10190.0
3444.0
4080.0
9550.0
10416.0
5834.0
10866.0
4314.0
4012.0
3506.0
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19
Suspect related to Massbank:RP025803 1-Stearoyl-sn-glycero-3-phosphocholine|1-octadecanoyl-sn-glycero-3-phosphocholine|[(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (predicted molecular formula SIRIUS: C26H52NO7P / BUDDY: C26H52NO7P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 - 2.016 Da
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10
Suspect related to NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C35H37N3O5) with delta m/z 119.013 (putative explanation: unspecified; atomic difference: unspecified) [M+NH4]+
nan
InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30) + 119.013 Da
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Suspect related to (2-aminoethoxy)[2-[octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (predicted molecular formula SIRIUS: C37H65N9O5 / BUDDY: C39H74NO8P) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+
nan
nan
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7024.0
6164.0
3394.0
16456.0
0.0
7100.0
7436.0
278.0
7050.0
7158.0
8762.0
7636.0
0.0
4296.0
4126.0
7550.0
8510.0
8772.0
9214.0
8766.0
8882.0
7250.0
8242.0
9900.0
4532.0
6252.0
7050.0
8946.0
7492.0
4248.0
8072.0
8116.0
6752.0
114.0
5696.0
7824.0
8102.0
10084.0
0.0
7742.0
2010.0
8416.0
7698.0
5912.0
7378.0
7466.0
7946.0
8678.0
3808.0
6200.0
9404.0
9022.0
10156.0
8088.0
16600.0
5598.0
82.0
6100.0
6980.0
8506.0
7446.0
6318.0
0.0
6294.0
574.4958
462.35
462.35
0
39
Suspect related to 1,2-Dilinoleoylglycerol (predicted molecular formula SIRIUS: C37H68O5 / BUDDY: C37H68O5) with delta m/z -23.999 (putative explanation: nan (reverse); atomic difference: -2C) [M-H2O+H]+
nan
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18- - 23.999 Da
9381.8
9381.8
9949.333333333334
8782.444444444445
9224.0
9613.333333333334
9876.444444444443
9679.777777777776
9450.666666666666
9560.222222222224
9269.777777777776
8412.0
9533.733333333334
9167.333333333334
9444.333333333334
9363.466666666667
9127.533333333333
9654.4
9038.222222222224
9773.5
9402.75
9422.46153846154
9058.0
10028.666666666666
9372.666666666666
9104.0
9011.8
9705.714285714286
9022.0
8298.666666666666
10723.6
8669.666666666666
10324.545454545454
9751.0
8242.666666666666
9592.0
10033.09090909091
8972.888888888889
9434.0
8286.0
10948.0
10000.0
9454.0
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6232.0
10264.0
8674.0
12654.0
10776.0
9320.0
6376.0
9278.0
11358.0
11314.0
10223.0
10274.0
10172.0
9630.0
10286.0
9008.0
7666.0
11340.0
12384.0
6408.0
11416.0
5690.0
8420.0
10222.0
10012.0
9644.0
10138.0
8732.0
8334.0
5436.0
11830.0
7174.0
10068.0
6286.0
9142.0
9222.0
11502.0
11008.0
9105.333333333334
9190.0
4988.0
9300.0
12476.0
10790.0
7908.0
8870.0
8262.0
10106.0
10864.0
10650.0
9568.0
9978.0
10434.0
8818.0
7494.0
8909.0
12382.0
9734.0
10972.0
9560.0
12016.0
9536.0
9534.0
5680.0
9910.0
10494.0
6990.0
11996.0
8336.0
9736.0
6492.0
10624.0
9518.0
9168.0
9364.0
5606.0
9434.0
8286.0
10948.0
10000.0
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6232.0
10264.0
8674.0
12654.0
10776.0
9320.0
6376.0
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11314.0
10380.0
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10172.0
9630.0
10286.0
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7666.0
11340.0
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6408.0
11416.0
5690.0
8420.0
10222.0
10012.0
9644.0
10138.0
8732.0
6806.0
5436.0
11830.0
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10068.0
6286.0
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8076.0
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11502.0
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9410.0
10120.0
11310.0
9190.0
4988.0
7848.0
10712.0
12476.0
7888.0
10790.0
7908.0
8870.0
8262.0
10106.0
10864.0
10650.0
9568.0
9978.0
10434.0
8818.0
7494.0
8898.0
12382.0
9734.0
10972.0
9560.0
12016.0
9536.0
9534.0
10058.0
5680.0
9910.0
10494.0
6990.0
11996.0
8336.0
8920.0
9736.0
6492.0
10624.0
9518.0
9168.0
9364.0
5606.0
199.1933
476.14
476.14
0
10
1918.0444444444445
1918.0444444444445
227.77777777777777
7642.0
2984.222222222222
370.8888888888889
413.55555555555554
253.55555555555557
624.2222222222222
519.1111111111111
336.22222222222223
5808.888888888889
1611.4
2881.2
1261.5333333333333
3181.866666666667
1712.0
860.2666666666667
2691.777777777778
493.75
2033.0
475.5384615384616
338.57142857142856
194.88888888888889
711.7777777777778
6848.2
119.0
5971.428571428572
594.8
131.33333333333334
198.0
171.0
448.54545454545456
7319.166666666667
254.0
208.0
320.90909090909093
7240.0
0.0
376.0
396.0
0.0
0.0
378.0
648.0
1432.0
1480.0
320.0
0.0
184.0
0.0
0.0
246.0
230.0
36.0
369.0
468.0
166.0
2006.0
144.0
198.0
214.0
176.0
572.0
208.0
0.0
37730.0
282.0
0.0
292.0
200.0
64428.0
241.33333333333331
0.0
156.0
0.0
454.0
1990.0
294.0
0.0
224.0
180.0
540.0
236.0
1440.0
187.0
256.0
326.0
0.0
280.0
612.0
13220.0
312.0
220.0
254.0
188.0
3130.0
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22358.0
1702.0
162.0
278.0
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272.0
264.0
224.0
2692.0
0.0
0.0
0.0
800.0
252.0
0.0
160.0
916.0
342.0
270.0
156.0
0.0
0.0
0.0
376.0
396.0
0.0
0.0
378.0
648.0
1432.0
1480.0
320.0
0.0
184.0
0.0
0.0
246.0
230.0
0.0
488.0
468.0
166.0
2006.0
144.0
198.0
214.0
176.0
572.0
208.0
0.0
37730.0
282.0
0.0
292.0
200.0
64428.0
654.0
0.0
156.0
0.0
454.0
1990.0
294.0
0.0
0.0
72.0
224.0
180.0
122.0
70.0
250.0
236.0
1440.0
306.0
158.0
256.0
216.0
326.0
0.0
280.0
612.0
13220.0
312.0
220.0
254.0
188.0
3130.0
0.0
22358.0
168.0
162.0
278.0
0.0
272.0
264.0
224.0
2692.0
1192.0
0.0
0.0
0.0
800.0
252.0
0.0
3236.0
160.0
916.0
342.0
270.0
156.0
0.0
0.0
484.2797
422.22
422.22
0
10
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C29H40O6 / BUDDY: C29H42O7) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+
nan
nan
1814.888888888889
1814.888888888889
402.8888888888889
3784.0
1611.5555555555557
1184.2222222222222
620.8888888888889
2124.222222222222
2380.6666666666665
1531.111111111111
1177.5555555555557
3331.777777777778
1799.2666666666669
1460.4666666666667
2184.9333333333334
1601.6
2563.266666666667
1279.8
2171.777777777778
1682.0
2410.5
1920.3076923076924
1276.857142857143
607.1111111111111
2352.6666666666665
2163.6
1175.4
2446.285714285714
884.8
1612.6666666666667
1362.4
465.1666666666667
2170.181818181818
3075.333333333333
1901.111111111111
1834.6
2019.4545454545453
2044.4444444444443
100.0
1270.0
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160.0
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4214.0
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0.0
1224.0
2809.0
2569.0
1544.0
94.0
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0.0
6942.0
228.0
96.0
2050.0
140.0
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6562.0
0.0
0.0
356.0
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1568.6666666666667
5506.0
0.0
3978.0
212.0
3928.0
118.0
220.0
0.0
0.0
1307.3333333333333
0.0
4576.0
28.0
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0.0
3398.0
800.0
5052.0
1976.0
278.0
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342.0
244.0
6916.0
5366.0
6114.0
2805.0
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144.0
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936.0
0.0
990.0
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4066.0
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4476.0
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4914.0
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92.0
7412.0
3958.0
100.0
1270.0
1280.0
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3836.0
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4040.0
160.0
0.0
0.0
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4214.0
164.0
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1224.0
5618.0
5038.0
1544.0
94.0
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6942.0
228.0
96.0
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140.0
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6562.0
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356.0
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3978.0
212.0
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118.0
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220.0
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0.0
0.0
212.0
194.0
100.0
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4576.0
944.0
56.0
0.0
0.0
0.0
3398.0
800.0
5052.0
1976.0
278.0
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342.0
244.0
6916.0
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0.0
0.0
144.0
5532.0
936.0
0.0
990.0
0.0
2766.0
4066.0
0.0
4476.0
5392.0
0.0
0.0
5610.0
0.0
4914.0
0.0
0.0
92.0
7412.0
3958.0
585.5119
640.02
640.02
0
10
36765.93333333333
36765.93333333333
36817.55555555556
36514.88888888889
37274.22222222222
36798.66666666666
35489.555555555555
37108.0
37699.77777777778
36527.77777777778
35992.0
37436.88888888889
36066.93333333333
36395.066666666666
37835.8
36498.73333333333
37346.0
36453.066666666666
37499.77777777778
38173.75
35633.0
36454.46153846154
37328.57142857143
36106.444444444445
36478.0
36837.8
36360.6
37218.57142857143
33182.8
37636.66666666666
35114.0
36697.0
37373.81818181818
36829.16666666666
39535.333333333336
34789.2
35761.27272727273
39013.333333333336
31556.0
39138.0
35024.0
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36584.0
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38440.0
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33622.0
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37512.0
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37080.0
34439.333333333336
38976.0
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32898.0
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34804.0
32394.0
32682.0
38298.66666666666
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41702.0
38005.0
36918.0
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32682.0
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34620.0
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35392.0
40240.0
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35692.0
34976.0
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36532.0
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36918.0
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40826.0
35648.0
38392.0
36886.0
37234.0
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38720.0
36614.0
39684.0
145.0226
46.46
46.46
0
36
12264.111111111111
12264.111111111111
31049.11111111111
13303.555555555557
47813.77777777778
11294.666666666666
13825.555555555557
0.0
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0.0
5354.444444444444
9717.066666666668
23221.066666666666
3854.2
10313.0
13842.666666666666
12636.666666666666
15718.666666666666
25321.0
21080.25
0.0
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11171.555555555557
11705.333333333334
11973.2
26546.8
0.0
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23658.666666666668
8842.4
18106.5
0.0
39612.833333333336
0.0
22497.4
0.0
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195.0101
748.77
748.77
0
4
19271.6
19271.6
21518.222222222223
17812.222222222223
16258.222222222224
22151.777777777777
19391.777777777777
19720.0
20784.0
16999.555555555555
17304.0
20776.222222222223
18381.866666666665
18231.2
21201.733333333334
19478.8
19439.4
18896.6
21711.555555555555
20450.5
19134.75
20106.46153846154
19334.571428571428
15197.555555555557
17256.0
19913.6
20150.8
18986.571428571428
17785.2
23315.666666666668
25821.2
22542.666666666668
20174.90909090909
17477.166666666668
23849.777777777777
10087.8
12846.0
24169.33333333333
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16480.666666666668
24338.0
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22992.666666666668
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150.0013
46.36
46.36
0
36
880.8888888888889
880.8888888888889
0.0
3294.222222222222
45.55555555555556
0.0
0.0
2721.777777777778
1573.7777777777778
209.55555555555557
0.0
964.0
1384.4666666666667
76.53333333333333
1181.6666666666667
578.3333333333334
1783.8
280.53333333333336
209.55555555555557
975.25
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1293.3846153846157
2616.285714285714
292.22222222222223
2243.333333333333
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157.16666666666666
4265.454545454545
1401.1666666666667
576.4444444444445
160.6
37.27272727272727
717.3333333333334
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2455.333333333333
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275.6448
466.84
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0
10
20228.68888888889
20228.68888888889
20131.555555555555
20469.11111111111
21245.33333333333
19417.33333333333
20257.11111111111
20693.33333333333
19841.555555555555
20387.555555555555
19516.88888888889
20327.11111111111
20273.6
20294.13333333333
20118.33333333333
19626.8
20462.2
20597.066666666666
19598.666666666668
19806.75
21241.5
20214.76923076923
20188.0
21123.777777777777
19883.777777777777
20151.6
19556.6
20792.85714285714
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18530.666666666668
20431.2
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20727.636363636364
21569.33333333333
19672.444444444445
20775.2
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18530.0
19498.0
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21384.0
18264.0
236.2138
528.56
528.56
0
10
Spectral Match to cis-9-Hexadecenoic acid from NIST14
CCCCCC/C=C\\CCCCCCCC(=O)O
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
2067.488888888889
2067.488888888889
2017.3333333333333
2117.1111111111118
1742.0
2377.333333333333
2008.4444444444443
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4309.111111111111
1198.2222222222222
736.2222222222222
4169.111111111111
2374.0
1869.6666666666667
1958.8
2224.6
2292.8
1685.0666666666666
4758.666666666667
1532.0
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2378.4615384615386
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1026.4444444444443
390.6666666666667
2666.0
5147.0
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2611.6
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1729.6
1854.5
1512.1818181818182
3425.6666666666665
2969.333333333333
1501.0
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307.0137
110.85
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0
7
16940.17777777778
16940.17777777778
18282.0
11695.555555555557
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23683.555555555555
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15258.666666666666
12006.222222222224
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24104.222222222223
9134.444444444443
19404.33333333333
17686.666666666668
13729.533333333333
18202.866666666665
17021.666666666668
15596.0
14525.111111111111
18026.5
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18528.46153846154
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21186.444444444445
17735.8
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14214.857142857143
24107.6
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16692.727272727272
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1864.8618
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0
1
7696.377777777778
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7703.111111111111
7741.777777777777
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7615.555555555556
8087.333333333333
7426.666666666667
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7899.777777777777
7771.111111111111
7369.777777777777
7768.2
7775.6
7545.333333333333
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8144.307692307692
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7355.333333333333
7445.818181818182
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7510.177777777778
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6634.888888888889
7276.222222222223
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25
Suspect related to trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium (predicted molecular formula SIRIUS: C38H82N5O9P / BUDDY: C44H82NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
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4524.0
3958.0
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0.0
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10004.0
0.0
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3696.0
5286.0
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4974.0
10212.0
4256.0
10524.0
4298.0
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4116.0
4218.0
4474.0
9702.0
4484.0
174.0316
726.53
726.53
0
4
11074.68888888889
11074.68888888889
17278.0
10273.555555555557
10312.222222222224
15033.555555555557
7402.222222222223
10392.444444444443
10397.333333333334
9646.0
9602.666666666666
10408.888888888889
10189.533333333333
9712.2
13322.333333333334
10846.933333333332
11357.4
11019.733333333334
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12297.5
10200.25
12323.846153846154
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11846.222222222224
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10670.166666666666
12048.90909090909
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11889.555555555557
7937.2
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16690.0
17700.0
14538.0
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12824.0
294.2193
485.59
485.59
0
10
Spectral Match to Stearidonic acid from NIST14
nan
nan
45414.04444444445
45414.04444444445
48601.77777777778
45184.22222222222
44681.11111111111
49918.0
39019.333333333336
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42350.857142857145
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351.3321
519.33
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0
21
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3118.4
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1
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0
8
Suspect related to Massbank:PR304301 Soyasaponin Ba (predicted molecular formula SIRIUS: C59H70O9 / BUDDY: C55H70O12) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O) [M+H]+
nan
1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61) - 36.021 Da
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1828.0
1682.0
2258.0
2148.0
2014.0
6300.0
1934.0
2100.0
2132.0
1980.0
2034.0
4458.0
7900.0
2016.0
1830.0
2520.0
2072.0
1648.0
1858.0
2054.0
1698.0
215.0203
422.99
422.99
0
4
278.7333333333333
278.7333333333333
751.5555555555555
0.0
0.0
0.0
713.1111111111111
0.0
0.0
1322.6666666666667
0.0
0.0
455.0
155.73333333333332
225.46666666666667
439.4
396.8
0.0
0.0
802.25
0.0
556.3076923076923
0.0
519.1111111111111
751.5555555555555
0.0
0.0
0.0
1352.8
0.0
0.0
0.0
0.0
602.6666666666666
0.0
641.8
424.7272727272728
0.0
0.0
0.0
0.0
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0.0
0.0
0.0
0.0
0.0
0.0
0.0
6418.0
0.0
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7232.0
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0.0
0.0
0.0
0.0
0.0
0.0
2336.0
0.0
0.0
0.0
0.0
0.0
0.0
6764.0
0.0
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6418.0
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0.0
0.0
1917.3278
337.43
337.43
0
1
24111.466666666667
24111.466666666667
23978.222222222223
23961.555555555555
24964.444444444445
22882.666666666668
23832.0
24792.222222222223
23922.444444444445
24700.88888888889
24266.0
23814.222222222223
23923.0
24788.866666666665
23622.533333333333
23369.533333333333
23798.533333333333
25166.33333333333
23404.0
23704.5
24275.5
24311.846153846152
24198.571428571428
25962.444444444445
22946.666666666668
23853.2
23124.2
25736.571428571428
21887.2
20809.0
23622.4
22955.0
24221.272727272728
24603.33333333333
23239.777777777777
26158.4
26076.0
24768.666666666668
19418.0
21382.0
23590.0
24404.0
25726.0
21014.0
20480.0
25530.0
25606.0
18286.0
26424.0
25892.0
21632.0
20482.0
20102.0
28824.0
24354.0
27140.0
26406.0
23402.0
22780.0
24936.0
20884.0
29650.0
30466.0
21230.0
26930.0
16154.0
27990.0
27642.0
25052.0
24578.0
25946.0
19430.0
23842.0
23510.0
29572.0
23716.0
27408.0
19582.0
22388.0
22494.0
31492.0
24856.0
23222.0
22846.0
20592.0
26454.0
31120.0
29430.0
20280.0
23790.0
26020.0
26150.0
27034.0
25876.0
22928.0
30580.0
26274.0
23172.0
20652.0
22288.0
27462.0
21828.0
24734.0
24746.0
27920.0
23906.0
24254.0
18480.0
25032.0
17492.0
21044.0
30386.0
18416.0
26966.0
17252.0
22726.0
25112.0
23488.0
21774.0
21320.0
19418.0
21382.0
23590.0
24404.0
25726.0
21014.0
20480.0
25530.0
25606.0
18286.0
26424.0
25892.0
21632.0
20482.0
20102.0
28824.0
26502.0
23926.0
26406.0
23402.0
22780.0
24936.0
20884.0
29650.0
30466.0
21230.0
26930.0
16154.0
27990.0
27642.0
25052.0
24578.0
25946.0
19430.0
21544.0
23510.0
29572.0
23716.0
27408.0
19582.0
22388.0
22064.0
22494.0
22206.0
31492.0
24856.0
24346.0
27918.0
30354.0
22846.0
20592.0
22074.0
27940.0
31120.0
24968.0
29430.0
20280.0
23790.0
26020.0
26150.0
27034.0
25876.0
22928.0
30580.0
26274.0
23172.0
20652.0
24254.0
27462.0
21828.0
24734.0
24746.0
27920.0
23906.0
24254.0
23246.0
18480.0
25032.0
17492.0
21044.0
30386.0
18416.0
20322.0
26966.0
17252.0
22726.0
25112.0
23488.0
21774.0
21320.0
225.209
487.29
487.29
0
10
Suspect related to (2R,6R)-2-methyl-6-undecylpiperidine (predicted molecular formula SIRIUS: C15H31N / BUDDY: C15H31N) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+
nan
InChI=1S/C17H35N/c1-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(2)18-17/h16-18H,3-15H2,1-2H3/t16-,17-/m0/s1 - 28.031 Da
6072.155555555555
6072.155555555555
4675.777777777777
5901.777777777777
7189.111111111111
6824.444444444444
4394.444444444444
5360.222222222223
4763.111111111111
6858.0
7518.888888888889
7235.777777777777
6597.533333333334
5274.733333333334
6344.2
6017.6
6197.133333333333
6001.733333333334
5546.0
5397.5
5147.5
5868.615384615385
6034.285714285715
5486.888888888889
6780.222222222223
6875.6
6336.8
7308.571428571428
6366.0
6190.0
4818.8
6903.833333333333
5392.363636363636
5595.166666666667
5937.333333333333
5698.2
6877.818181818182
6450.222222222223
6460.0
7452.0
5402.0
7078.0
5508.0
5998.0
7754.0
8206.0
6034.0
6656.0
7704.0
8888.0
3702.0
4036.0
5404.0
5702.0
3605.0
6173.0
3876.0
4932.0
4160.0
7374.0
6806.0
8186.0
8528.0
8328.0
9268.0
6632.0
10188.0
5894.0
0.0
5012.0
5092.0
4722.0
4836.0
5798.0
6156.0
5988.0
3306.0
6112.0
8258.0
4484.0
3924.0
3228.0
5493.333333333333
4006.0
4030.0
6999.0
5824.0
8238.0
5720.0
7810.0
8104.0
5334.0
5002.0
3438.0
4224.0
7106.0
6084.0
6624.0
8832.0
8988.0
8142.0
4966.0
5540.0
7190.0
6376.0
4146.0
4898.0
6424.0
7158.0
5752.0
5432.0
5474.0
7146.0
6474.0
5822.0
7344.0
5920.0
7144.0
5780.0
8236.0
6460.0
7452.0
5402.0
7078.0
5508.0
5998.0
7754.0
8206.0
6034.0
6656.0
7704.0
8888.0
3702.0
4036.0
5404.0
5702.0
4630.0
7140.0
3876.0
4932.0
4160.0
7374.0
6806.0
8186.0
8528.0
8328.0
9268.0
6632.0
10188.0
5894.0
0.0
5012.0
5092.0
4722.0
4198.0
5798.0
6156.0
5988.0
3306.0
6112.0
8258.0
6106.0
4484.0
2580.0
3924.0
3228.0
4080.0
4204.0
5206.0
4006.0
4030.0
6724.0
5496.0
5824.0
8502.0
8238.0
5720.0
7810.0
8104.0
5334.0
5002.0
3438.0
4224.0
7106.0
6084.0
6624.0
8832.0
10284.0
8142.0
4966.0
5540.0
7190.0
6376.0
4146.0
4898.0
5676.0
6424.0
7158.0
5752.0
5432.0
5474.0
7146.0
7692.0
6474.0
5822.0
7344.0
5920.0
7144.0
5780.0
8236.0
1028.5194
371.26
371.26
0
8
Suspect related to Massbank:PR310688 Soyasapogenol B base + O-HexA-Hex-Pen, O-C6H7O3(DDMP) (predicted molecular formula SIRIUS: C62H76O13 / BUDDY: C55H80O18) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H) [M+H]+
nan
1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67) - 40.032 Da
1174.5111111111112
1174.5111111111112
240.22222222222223
2753.555555555556
1866.6666666666667
1888.4444444444443
123.11111111111111
727.5555555555555
1771.7777777777778
120.44444444444444
602.0
1651.3333333333333
663.0
994.5333333333332
1866.0
1323.2666666666669
1426.4
773.8666666666667
2248.222222222222
802.75
2178.75
1395.3846153846157
976.5714285714286
416.6666666666667
727.3333333333334
1471.6
636.0
753.1428571428571
2733.2
712.6666666666666
496.0
76.83333333333333
1676.909090909091
2245.5
168.66666666666666
497.6
545.2727272727273
2942.0
0.0
436.0
438.0
140.0
2652.0
978.0
0.0
202.0
84.0
644.0
284.0
168.0
366.0
154.0
0.0
0.0
1581.0
138.0
1798.0
390.0
2782.0
0.0
150.0
160.0
0.0
882.0
506.0
1804.0
1404.0
456.0
0.0
376.0
496.0
0.0
726.6666666666666
0.0
80.0
1570.0
168.0
11998.0
274.0
0.0
0.0
0.0
1276.6666666666667
0.0
7562.0
136.0
0.0
804.0
2194.0
272.0
0.0
636.0
416.0
0.0
0.0
650.0
16414.0
1894.0
14386.0
0.0
310.0
422.0
1430.0
1650.0
0.0
0.0
438.0
0.0
0.0
2232.0
542.0
364.0
208.0
0.0
410.0
462.0
160.0
0.0
8644.0
1646.0
0.0
436.0
438.0
140.0
2652.0
978.0
0.0
202.0
84.0
644.0
284.0
168.0
366.0
154.0
0.0
0.0
3012.0
0.0
1798.0
390.0
2782.0
0.0
150.0
160.0
0.0
882.0
506.0
1804.0
1404.0
456.0
0.0
376.0
496.0
0.0
2054.0
0.0
80.0
1570.0
168.0
11998.0
274.0
126.0
0.0
150.0
0.0
0.0
234.0
0.0
276.0
0.0
7562.0
294.0
272.0
0.0
0.0
804.0
2194.0
272.0
0.0
636.0
416.0
0.0
0.0
650.0
16414.0
1894.0
14386.0
0.0
310.0
422.0
1430.0
1650.0
0.0
0.0
438.0
3302.0
0.0
0.0
2232.0
542.0
364.0
208.0
0.0
0.0
410.0
462.0
160.0
0.0
8644.0
1646.0
466.2705
391.62
391.62
0
10
Suspect related to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (predicted molecular formula SIRIUS: C22H45O9P / BUDDY: C22H45O9P) with delta m/z 30.996 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+
nan
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 + 30.996 Da
107471.48888888888
107471.48888888888
95538.88888888888
93170.22222222222
121549.11111111112
120307.11111111112
112161.77777777778
108656.0
89906.22222222222
111439.77777777778
103253.77777777778
118732.0
115359.2
101832.06666666668
105223.2
104257.6
110650.86666666668
107506.0
95139.11111111112
113674.5
113912.5
110525.69230769233
108238.57142857143
112363.55555555556
105841.11111111112
102696.6
106619.2
106283.14285714286
103194.0
108769.66666666669
120578.4
111930.16666666669
118089.63636363635
112949.66666666669
104694.0
94500.4
90264.36363636365
113694.66666666669
120444.0
114424.0
116714.0
102804.0
117126.0
102992.0
114782.0
144958.0
136396.0
145746.0
139898.0
124486.0
79034.0
124876.0
113264.0
106260.0
132983.0
83052.0
107484.0
90896.0
105796.0
115178.0
127888.0
124916.0
111950.0
81990.0
98312.0
111812.0
118518.0
140360.0
538.0
106426.0
122458.0
111612.0
89923.33333333333
87326.0
120656.0
93420.0
129684.0
97712.0
109036.0
116790.0
106136.0
116542.0
114674.66666666669
95608.0
80482.0
104357.0
101388.0
135768.0
81740.0
114720.0
84610.0
130268.0
85786.0
102118.0
90942.0
102654.0
97684.0
51542.0
121104.0
118522.0
106720.0
121484.0
115780.0
122026.0
89230.0
115644.0
125340.0
96288.0
105750.0
87990.0
78342.0
91102.0
112356.0
100576.0
71710.0
114714.0
123406.0
128322.0
134546.0
105432.0
120444.0
114424.0
116714.0
102804.0
117126.0
102992.0
114782.0
144958.0
136396.0
145746.0
139898.0
124486.0
79034.0
124876.0
113264.0
106260.0
126824.0
94648.0
107484.0
90896.0
105796.0
115178.0
127888.0
124916.0
111950.0
81990.0
98312.0
111812.0
118518.0
140360.0
538.0
106426.0
122458.0
111612.0
64792.0
87326.0
120656.0
93420.0
129684.0
97712.0
109036.0
106596.0
116790.0
139142.0
106136.0
116542.0
112146.0
98382.0
71456.0
95608.0
80482.0
110814.0
99020.0
101388.0
109694.0
135768.0
81740.0
114720.0
84610.0
130268.0
85786.0
102118.0
90942.0
102654.0
97684.0
51542.0
121104.0
126222.0
106720.0
121484.0
115780.0
122026.0
89230.0
115644.0
125340.0
121064.0
96288.0
105750.0
87990.0
78342.0
91102.0
112356.0
110822.0
100576.0
71710.0
114714.0
123406.0
128322.0
134546.0
105432.0
1068.5511
405.7
405.7
0
8
Suspect related to Massbank:PR310683 Soyasapogenol B base + O-HexA-Pen-dHex, O-C6H7O3(DDMP) (predicted molecular formula SIRIUS: C54H84O21 / BUDDY: C58H84O18) with delta m/z 30.011 (putative explanation: Ala->Thr substitution|Gly->Ser substitution|desmethylation + reduction of sulfoxide|formaldehyde induced modifications|hydroxymethyl; atomic difference: 1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O|1C,2H,1O) [M+H]+
nan
1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65) + 30.011 Da
22242.444444444445
22242.444444444445
0.0
36609.333333333336
21900.0
13923.111111111111
8386.0
30360.666666666668
28642.222222222223
12988.222222222224
33610.88888888889
36004.0
22292.2
18318.4
26116.733333333334
19500.6
28821.866666666665
18404.866666666665
22418.222222222223
17872.0
22775.75
15429.692307692309
29313.14285714286
8367.555555555555
29430.88888888889
24360.8
27090.6
30628.0
11754.0
20693.0
13307.6
5236.666666666667
29426.90909090909
19520.166666666668
28357.555555555555
30860.8
35367.27272727273
19856.666666666668
0.0
0.0
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45
Suspect related to 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine (predicted molecular formula SIRIUS: C44H82NO8P / BUDDY: C44H82NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+Na]+
nan
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 - 2.016 Da
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16944.0
10574.0
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38516.0
15314.0
11144.0
16570.0
19778.0
12558.666666666666
7484.0
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11558.0
18982.0
15506.0
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20448.0
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12024.0
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15814.0
11054.0
17964.0
11732.0
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22834.0
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20626.0
19920.0
6702.0
14868.0
15902.0
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23058.0
20084.0
8532.0
10580.0
16886.0
5348.0
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14222.0
9994.0
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24322.0
13706.0
11480.0
27166.0
9810.0
9200.0
14214.0
5852.0
15086.0
44696.0
5100.0
295.251
484.75
484.75
0
82
Suspect related to NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] (predicted molecular formula SIRIUS: C16H35N4O3 / BUDDY: C18H37NO4) with delta m/z 17.027 (putative explanation: replacement of proton with ammonium ion; atomic difference: 3H,1N) [M-2H2O+H]+
nan
InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) + 17.027 Da
5784.866666666667
5784.866666666667
6126.222222222223
4934.222222222223
4296.222222222223
3918.0
5268.888888888889
6031.111111111111
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6452.666666666667
8193.555555555555
6576.222222222223
4230.733333333334
5035.4
8088.466666666666
5996.6
5512.733333333334
5845.266666666666
4539.777777777777
3791.25
5640.75
5682.769230769231
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5828.666666666667
7756.888888888889
6108.4
5922.6
6444.285714285715
5800.4
4353.666666666667
5526.8
5899.666666666667
5303.818181818182
5604.0
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6736.4
5944.727272727273
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2840.0
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3430.0
3438.0
5138.0
4165.0
6078.0
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4438.0
5398.0
7664.0
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6730.0
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4766.0
5498.0
4414.0
3274.0
3968.0
5304.0
3352.0
3854.0
4068.0
5012.0
2990.0
3420.0
5422.0
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5709.333333333333
4810.0
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4048.0
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7622.0
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6540.0
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9664.0
6564.0
9258.0
8872.0
8012.0
11400.0
10150.0
9300.0
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10212.0
7628.0
3470.0
2532.0
3614.0
5068.0
3966.0
3430.0
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3250.0
4532.0
3430.0
3438.0
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5330.0
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5820.0
13260.0
10326.0
10278.0
7444.0
7268.0
8074.0
5384.0
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4896.0
4048.0
4966.0
7622.0
7404.0
6540.0
7180.0
6910.0
8406.0
9664.0
6564.0
9258.0
8872.0
9220.0
8012.0
11400.0
10150.0
9300.0
9014.0
10212.0
7628.0
103.0632
56.3
56.3
0
4
CHOLINE
C[N+](C)(C)CCO
"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1"
3979.555555555556
3979.555555555556
3487.555555555556
4326.0
3934.444444444444
3741.3333333333335
3564.0
4963.111111111111
4013.3333333333335
4342.666666666667
3737.555555555556
3685.555555555556
4189.466666666666
3828.933333333333
3920.266666666667
4136.866666666667
3824.2
3977.6
3662.0
3980.5
3623.0
4040.923076923077
4840.571428571428
4400.222222222223
4288.666666666667
3800.2
3505.8
3814.0
3905.6
3313.0
3621.2
3531.333333333333
4689.818181818182
4188.166666666667
3324.0
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4551.636363636364
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3506.0
4080.0
3464.0
3102.0
5614.0
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4920.0
3414.0
4438.0
3940.0
4562.0
3162.0
4324.0
2792.0
3298.0
4108.0
4106.0
3306.0
124.9788
47.1
47.1
0
57
1198.6222222222225
1198.6222222222225
0.0
0.0
2256.0
697.7777777777778
1157.111111111111
3000.222222222222
1606.6666666666667
0.0
2007.555555555556
1260.888888888889
1029.3333333333333
1120.2666666666669
1446.2666666666669
1991.0666666666664
556.4
1048.4
697.7777777777778
1995.25
783.5
0.0
2993.428571428572
1549.111111111111
914.4444444444443
983.8
1031.6
2298.0
0.0
0.0
1256.0
0.0
1054.909090909091
522.3333333333334
460.44444444444446
5463.2
1845.8181818181815
516.0
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363.9094
46.7
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9
18735.755555555555
18735.755555555555
21738.88888888889
17760.88888888889
16766.0
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13385.111111111111
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19725.266666666663
17819.933333333334
22302.88888888889
18569.0
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20885.846153846152
17616.85714285714
15458.666666666666
16697.777777777777
20293.2
18460.8
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19201.6
22090.33333333333
28990.0
23912.166666666668
21498.90909090909
19200.33333333333
23946.222222222223
5699.8
5647.818181818182
24915.555555555555
26668.0
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500.9
500.9
0
25
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C44H78NO8P / BUDDY: C44H78NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
9372.2
9372.2
8901.777777777777
6686.888888888889
6480.444444444444
7813.333333333333
12509.555555555557
6940.444444444444
11261.555555555557
11234.888888888889
13554.888888888889
8338.222222222223
9216.933333333332
9551.0
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8784.666666666666
8318.5
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8087.714285714285
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8554.90909090909
7384.333333333333
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12272.4
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15720.0
11410.0
12732.0
0.0
7344.0
7490.0
284.0753
238.5
238.5
0
31
xanthosine
O=c1[nH]c(=O)c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)cn2
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
2138.0
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1843.555555555556
2283.333333333333
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1757.7777777777778
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1991.7777777777776
1942.888888888889
1974.888888888889
2283.6
2184.866666666667
1945.5333333333333
1992.1333333333332
2155.266666666667
2266.6
1999.3333333333333
2927.25
1912.5
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2324.5714285714284
1937.3333333333333
2179.333333333333
2098.6
1712.4
1761.428571428571
1874.0
1667.6666666666667
1740.4
1649.6666666666667
2555.818181818182
3709.6666666666665
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1960.6
1923.8181818181815
1836.2222222222224
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85.9968
373.07
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0
4
6732.977777777778
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6892.0
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5595.555555555556
6664.533333333334
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6356.266666666666
7047.866666666667
6238.133333333333
6912.933333333333
5874.888888888889
7260.25
6754.5
5380.923076923077
7332.571428571428
7634.222222222223
6126.888888888889
6782.0
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8208.285714285714
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5754.666666666667
6731.2
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6030.545454545455
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4812.222222222223
4812.222222222223
3839.777777777778
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5578.0
4181.555555555556
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5920.222222222223
5320.222222222223
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17
Suspect related to Spectral Match to Lyso-PC(16:0) from NIST14 (predicted molecular formula SIRIUS: C48H100N2O14P2 / BUDDY: C51H94N2O16) with delta m/z 495.329 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
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2926.8888888888887
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4814.444444444444
3742.0
4758.666666666667
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4316.666666666667
4523.2
3684.0
4089.0
4193.75
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109639.06666666668
111274.46666666666
110027.53333333334
99897.33333333331
103845.75
108514.5
120166.0
116364.28571428572
115358.22222222222
118543.33333333331
111527.4
100863.0
103506.85714285714
91114.4
90779.0
100734.4
103207.5
119154.36363636365
146744.16666666666
103615.77777777778
109875.6
96583.27272727272
113386.88888888888
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118786.0
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111400.0
129436.0
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124715.33333333331
136168.0
84494.0
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163592.0
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75944.0
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95028.0
86268.0
111638.0
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126686.0
122056.0
87200.0
124480.0
94358.0
98102.0
71154.0
97622.0
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118078.0
123180.0
76408.0
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75020.0
81508.0
118786.0
124374.0
92050.0
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169046.0
157134.0
121166.0
156178.0
96412.0
50794.0
88588.0
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123194.0
120420.0
78202.0
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101100.0
140266.0
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122760.0
73554.0
120490.0
74412.0
106988.0
134208.0
129264.0
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104442.0
172518.0
68040.0
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153098.0
74740.0
106410.0
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111400.0
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151406.0
141138.0
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84494.0
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163592.0
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82184.0
156620.0
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99044.0
141848.0
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75944.0
87916.0
99460.0
92926.0
91276.0
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93528.0
95028.0
86268.0
111638.0
120138.0
92722.0
126686.0
122056.0
87200.0
124480.0
94358.0
134864.0
98102.0
71154.0
97622.0
113104.0
118078.0
123180.0
76408.0
477.2855
479.67
479.67
0
10
570.0222222222222
570.0222222222222
205.33333333333331
228.44444444444449
159.11111111111111
250.22222222222223
144.22222222222223
95.77777777777776
799.5555555555555
1065.111111111111
209.55555555555557
2542.8888888888887
404.3333333333333
315.6666666666667
990.0666666666668
946.9333333333332
250.66666666666663
512.4666666666667
258.6666666666667
876.75
333.0
289.84615384615387
2945.1428571428573
198.22222222222223
578.0
131.2
597.8
90.85714285714286
192.8
162.66666666666666
168.8
2144.0
696.3636363636364
615.5
50.44444444444444
239.8
370.3636363636364
90.88888888888889
402.0
0.0
0.0
1048.0
190.0
0.0
338.0
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146.0
68.0
0.0
136.0
0.0
98.0
656.0
316.0
0.0
323.0
408.0
0.0
6142.0
444.0
0.0
468.0
350.0
162.0
0.0
0.0
0.0
758.0
204.0
0.0
0.0
492.0
312.6666666666667
112.0
254.0
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282.0
334.0
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320.0
224.0
368.0
122.66666666666669
0.0
0.0
425.0
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130.0
394.0
206.0
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102.0
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304.0
710.0
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214.0
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0.0
1973.0
412.0
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476.0
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0.0
0.0
0.0
178.0
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0.0
850.0
264.0
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19820.0
2000.0
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402.0
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0.0
1048.0
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68.0
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646.0
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412.0
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850.0
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19820.0
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273.2666
410.84
410.84
0
10
42559.066666666666
42559.066666666666
16645.555555555555
0.0
0.0
103460.0
75653.11111111111
30555.11111111111
0.0
56668.22222222222
51277.333333333336
91331.33333333331
42651.13333333333
30526.2
54499.86666666667
35583.2
60591.066666666666
31502.93333333333
31121.33333333333
38119.25
151891.25
26622.615384615383
39285.142857142855
24167.11111111111
32501.11111111111
29985.2
0.0
85597.71428571429
0.0
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145950.8
0.0
52722.72727272727
85253.83333333333
0.0
41083.6
60355.81818181818
46979.55555555556
0.0
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149810.0
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217504.0
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91665.33333333331
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161644.0
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384442.0
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161644.0
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0.0
299852.0
0.0
0.0
0.0
0.0
281.2715
575.84
575.84
0
10
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
9426.155555555555
9426.155555555555
8281.555555555555
6315.111111111111
8398.444444444445
15026.444444444443
10146.444444444443
9718.888888888889
6088.222222222223
12469.111111111111
12663.333333333334
5154.0
11621.6
8979.533333333333
7677.333333333333
10055.4
8734.266666666666
9488.8
7693.333333333333
8857.0
7675.25
11438.307692307691
8711.142857142857
9580.222222222224
11507.777777777776
9587.6
9773.0
7683.142857142857
13036.4
8009.666666666667
10269.2
9974.5
9033.636363636364
8232.333333333334
7007.777777777777
11750.8
10258.181818181818
8055.333333333333
12458.0
11224.0
10920.0
8740.0
7018.0
7000.0
11416.0
12496.0
12556.0
19094.0
20562.0
15828.0
9306.0
11252.0
11528.0
13494.0
9491.0
12020.0
7998.0
0.0
6716.0
13398.0
17336.0
17048.0
17592.0
12186.0
16766.0
5080.0
6998.0
4428.0
0.0
0.0
11930.0
7874.0
9100.666666666666
6438.0
11820.0
9620.0
0.0
14172.0
19470.0
12664.0
11702.0
11862.0
9248.0
5578.0
5548.0
12527.0
13140.0
12070.0
11288.0
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5112.0
4102.0
12082.0
7680.0
8240.0
5168.0
4456.0
5882.0
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3734.0
10596.0
11230.0
11022.0
9100.0
7762.0
9390.0
5858.0
4588.0
10240.0
3898.0
8618.0
7454.0
5996.0
11482.0
8720.0
11810.0
7206.0
0.0
7562.0
12458.0
11224.0
10920.0
8740.0
7018.0
7000.0
11416.0
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12556.0
19094.0
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11528.0
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0.0
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12664.0
8614.0
11702.0
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6198.0
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3734.0
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11230.0
11022.0
9100.0
7762.0
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5814.0
5858.0
4588.0
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3898.0
8618.0
7454.0
10788.0
5996.0
11482.0
8720.0
11810.0
7206.0
0.0
7562.0
1948.8752
339.84
339.84
0
12
1596.0
1596.0
400.44444444444446
3129.777777777778
1515.7777777777778
960.0
658.8888888888889
1536.6666666666667
1572.4444444444443
1875.7777777777776
1322.888888888889
2987.333333333333
1590.1333333333334
1398.8
1799.0666666666666
1430.8666666666666
2368.733333333333
988.4
1808.4444444444443
1251.25
2282.5
1519.6923076923076
1791.7142857142858
686.6666666666666
2178.4444444444443
1640.2
1146.8
1877.142857142857
740.0
1427.3333333333333
911.6
466.8333333333333
1929.636363636364
3160.833333333333
1396.2222222222222
1716.0
1270.5454545454545
2039.7777777777776
84.0
992.0
1104.0
156.0
4714.0
128.0
3346.0
0.0
458.0
0.0
288.0
218.0
3962.0
0.0
0.0
910.0
2956.0
135.0
1006.0
148.0
2180.0
0.0
8112.0
228.0
166.0
3558.0
0.0
3462.0
5962.0
402.0
274.0
130.0
106.0
7102.0
1268.6666666666667
4096.0
0.0
3672.0
668.0
3066.0
174.0
294.0
272.0
118.0
1910.6666666666667
0.0
5108.0
0.0
0.0
178.0
3844.0
1108.0
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2570.0
248.0
442.0
224.0
0.0
5616.0
2550.0
5182.0
3649.0
0.0
390.0
3336.0
1168.0
0.0
1196.0
206.0
2300.0
0.0
2246.0
3402.0
0.0
80.0
130.0
4044.0
0.0
116.0
0.0
5860.0
3668.0
84.0
992.0
1104.0
156.0
4714.0
128.0
3346.0
0.0
458.0
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288.0
218.0
3962.0
0.0
0.0
910.0
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208.0
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148.0
2180.0
0.0
8112.0
228.0
166.0
3558.0
0.0
3462.0
5962.0
402.0
274.0
130.0
106.0
7102.0
3806.0
4096.0
0.0
3672.0
668.0
3066.0
174.0
0.0
294.0
0.0
272.0
118.0
112.0
0.0
62.0
0.0
5108.0
1350.0
0.0
0.0
0.0
178.0
3844.0
1108.0
3854.0
2570.0
248.0
442.0
224.0
0.0
5616.0
2550.0
5182.0
316.0
0.0
390.0
3336.0
1168.0
0.0
1196.0
206.0
4270.0
2300.0
0.0
2246.0
3402.0
0.0
80.0
6982.0
130.0
4044.0
0.0
116.0
0.0
5860.0
3668.0
1046.5858
470.15
470.15
0
19
Suspect related to Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C27H46N3O5P / BUDDY: C25H50NO8P) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M+H]+
nan
nan
22911.33333333333
22911.33333333333
19979.11111111111
21120.222222222223
26146.222222222223
24465.33333333333
20458.88888888889
21298.666666666668
21284.222222222223
25298.444444444445
26898.444444444445
22163.777777777777
23509.4
24122.6
21102.0
22823.533333333333
22708.13333333333
23202.33333333333
21592.0
24005.25
22067.75
20263.846153846152
22949.14285714286
25896.666666666668
23553.555555555555
21855.6
23916.6
24608.571428571428
23732.0
19275.33333333333
19874.0
21162.33333333333
22044.727272727272
21288.666666666668
18964.222222222223
29902.6
29674.18181818182
20034.88888888889
19140.0
20080.0
20678.0
18540.0
23132.0
19832.0
22784.0
22386.0
20682.0
26336.0
23746.0
21672.0
28802.0
19730.0
18548.0
28074.0
20831.0
27595.0
21018.0
20356.0
23992.0
23216.0
22030.0
34028.0
31664.0
30966.0
31060.0
20996.0
20482.0
22582.0
19534.0
18702.0
20646.0
19440.0
25118.666666666668
19028.0
32906.0
33140.0
23596.0
21758.0
33436.0
16536.0
25174.0
17248.0
19228.666666666668
19016.0
20602.0
28927.0
31944.0
22790.0
32582.0
22386.0
29634.0
23022.0
24494.0
18308.0
18230.0
19292.0
18400.0
24732.0
21808.0
23021.0
32360.0
26232.0
22714.0
22460.0
23852.0
16246.0
16030.0
15506.0
16802.0
18352.0
18290.0
21022.0
21042.0
21848.0
30816.0
19518.0
19832.0
20018.0
21218.0
19136.0
19140.0
20080.0
20678.0
18540.0
23132.0
19832.0
22784.0
22386.0
20682.0
26336.0
23746.0
21672.0
28802.0
19730.0
18548.0
28074.0
22450.0
26280.0
21018.0
20356.0
23992.0
23216.0
22030.0
34028.0
31664.0
30966.0
31060.0
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22582.0
19534.0
18702.0
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27686.0
19028.0
32906.0
33140.0
23596.0
21758.0
33436.0
21834.0
16536.0
19212.0
25174.0
17248.0
21032.0
25836.0
28910.0
19016.0
20602.0
18194.0
34996.0
31944.0
22858.0
22790.0
32582.0
22386.0
29634.0
23022.0
24494.0
18308.0
18230.0
19292.0
18400.0
24732.0
21808.0
25654.0
32360.0
26232.0
22714.0
22460.0
23852.0
16246.0
16030.0
18460.0
15506.0
16802.0
18352.0
18290.0
21022.0
21042.0
20388.0
21848.0
30816.0
19518.0
19832.0
20018.0
21218.0
19136.0
542.1244
58.18
58.18
0
31
5452.177777777778
5452.177777777778
3285.555555555556
9759.111111111111
5411.333333333333
3166.6666666666665
2896.6666666666665
4551.333333333333
6218.222222222223
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3942.8888888888887
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25.2
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0
17
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 [IIN-based on: CCMSLIB00003137223]
N/ACCCCCCCC/C=C\\\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\\\CCCCCCCC
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
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19010.88888888889
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22751.2
19135.533333333333
21616.4
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19945.11111111111
21622.0
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20701.42857142857
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21412.222222222223
19902.6
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31158.0
17932.0
15624.0
19412.0
15780.0
16622.0
16856.0
16838.0
17150.0
19066.0
12650.0
18586.0
29246.0
6608.0
15544.0
17954.0
17420.0
17430.0
178.9995
725.67
725.67
0
4
15068.155555555555
15068.155555555555
480.44444444444446
26996.444444444445
18362.666666666668
16573.555555555555
2398.8888888888887
18506.88888888889
36294.444444444445
538.0
8195.555555555555
22334.666666666668
16872.2
12499.733333333334
15832.533333333333
17713.866666666665
13969.0
13521.6
18187.33333333333
20487.0
19900.5
7864.461538461538
36614.57142857143
2174.6666666666665
6177.777777777777
16133.2
20586.0
9777.714285714286
13218.4
27519.0
14466.0
8791.666666666666
37666.90909090909
236.33333333333331
24832.444444444445
7609.4
3586.7272727272725
21209.555555555555
0.0
0.0
0.0
0.0
101536.0
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105500.0
160.0
186.0
0.0
156.0
0.0
21590.0
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0.0
0.0
0.0
0.0
0.0
0.0
131722.0
0.0
128.0
4714.0
0.0
0.0
0.0
105044.0
35430.0
0.0
1528.0
0.0
0.0
210.0
13151.333333333334
101768.0
0.0
9044.0
0.0
66092.0
0.0
0.0
0.0
0.0
43696.66666666666
26694.0
53236.0
0.0
0.0
33014.0
40746.0
0.0
0.0
188.0
0.0
2796.0
0.0
0.0
0.0
0.0
50374.0
0.0
0.0
0.0
72330.0
10584.0
0.0
0.0
0.0
33038.0
2434.0
53006.0
61992.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
280.0
60070.0
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0.0
0.0
0.0
101536.0
0.0
105500.0
160.0
186.0
0.0
156.0
0.0
21590.0
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0.0
0.0
0.0
0.0
0.0
0.0
131722.0
0.0
128.0
4714.0
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0.0
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105044.0
35430.0
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1528.0
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0.0
210.0
39454.0
101768.0
0.0
9044.0
0.0
66092.0
0.0
0.0
0.0
0.0
0.0
0.0
3018.0
0.0
0.0
26694.0
53236.0
0.0
0.0
0.0
0.0
33014.0
40746.0
0.0
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188.0
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2796.0
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0.0
0.0
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50374.0
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72330.0
10584.0
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0.0
0.0
128072.0
33038.0
2434.0
53006.0
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0.0
0.0
0.0
0.0
0.0
0.0
280.0
60070.0
781.5614
460.2
460.2
0
25
Suspect related to Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C40H76N7O6P / BUDDY: C44H80NO8P) with delta m/z 48.0 (putative explanation: Val->Phe substitution; atomic difference: 4C) [M+H]+
nan
nan
7189.644444444444
7189.644444444444
7423.333333333333
7070.222222222223
6856.0
6336.666666666667
7496.222222222223
6382.0
4272.0
10554.666666666666
10180.888888888889
5324.444444444444
8646.6
8478.6
4443.733333333334
9706.066666666668
5172.4
6690.466666666666
7448.444444444444
4730.75
4624.25
5588.307692307692
9452.857142857143
6000.666666666667
5528.222222222223
7041.2
14442.6
6825.142857142857
18787.6
13089.0
0.0
14286.0
11.272727272727272
0.0
0.0
10396.0
18098.18181818182
0.0
20620.0
17124.0
0.0
11666.0
0.0
19110.0
15054.0
0.0
0.0
0.0
0.0
0.0
0.0
16524.0
16602.0
20722.0
0.0
20807.0
0.0
15662.0
0.0
14180.0
0.0
0.0
22492.0
21136.0
12932.0
16746.0
0.0
0.0
0.0
0.0
0.0
0.0
18642.666666666668
0.0
18810.0
0.0
0.0
19326.0
19304.0
12400.0
0.0
0.0
4919.333333333333
0.0
0.0
15479.0
21808.0
0.0
20196.0
0.0
18208.0
0.0
15578.0
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13488.0
0.0
0.0
13092.0
0.0
5682.0
16476.0
0.0
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21940.0
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0.0
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0.0
16266.0
12018.0
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12966.0
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20620.0
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16524.0
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18828.0
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15662.0
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22492.0
21136.0
12932.0
16746.0
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19764.0
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18810.0
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0.0
19326.0
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18400.0
12400.0
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17764.0
22786.0
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0.0
14634.0
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21808.0
14872.0
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20196.0
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15578.0
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13488.0
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11364.0
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0.0
0.0
21940.0
0.0
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124.0
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0.0
0.0
0.0
0.0
16266.0
0.0
12018.0
0.0
0.0
0.0
12966.0
0.0
0.0
787.6041
500.65
500.65
0
25
Suspect related to PC(P-16:0/20:5); [M+H]+ C44H79N1O7P1 (predicted molecular formula SIRIUS: C45H82N5O4P / BUDDY: C44H86NO8P) with delta m/z 25.069 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
6940.2
6940.2
7403.555555555556
11773.777777777776
8820.888888888889
8565.111111111111
9814.222222222224
10660.888888888889
4207.111111111111
0.0
8156.444444444444
0.0
9068.333333333334
8239.133333333333
3513.133333333333
4390.466666666666
5730.733333333334
10699.4
0.0
12226.0
15774.0
8952.307692307691
10964.57142857143
13057.777777777776
0.0
4247.8
3093.0
2365.428571428572
8470.0
5947.333333333333
7312.4
2371.333333333333
4701.454545454545
5728.0
3436.6666666666665
13583.8
8961.454545454546
10641.111111111111
0.0
35684.0
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28456.0
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42350.0
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18281.0
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42478.0
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13864.666666666666
0.0
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30930.0
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76.9915
739.36
739.36
0
4
1619.4888888888888
1619.4888888888888
1657.7777777777778
2193.555555555556
1420.0
1609.111111111111
1448.0
1424.888888888889
1944.6666666666667
1376.4444444444443
1436.4444444444443
1684.0
1559.2
1609.4
1689.8666666666666
1622.4
1621.6666666666667
1614.4
1286.6666666666667
1513.5
1517.25
2497.538461538461
1420.857142857143
1447.111111111111
1545.7777777777778
1505.4
1488.6
1519.7142857142858
1248.4
1551.0
1530.4
1416.3333333333333
2031.2727272727277
2479.1666666666665
1306.6666666666667
1421.0
1380.909090909091
1367.111111111111
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10665.0
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11438.866666666669
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6975.714285714285
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12439.8
12452.57142857143
9007.2
11098.666666666666
11808.0
10028.833333333334
9441.454545454546
8136.5
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11327.111111111111
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152.0331
238.43
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2707.0444444444443
2707.0444444444443
2403.555555555556
3255.1111111111118
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414.68888888888887
414.68888888888887
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510.2951
480.14
480.14
0
10
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C31H42O6 / BUDDY: C31H42O6) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+
nan
nan
110043.35555555556
110043.35555555556
96312.0
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111697.11111111112
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12216.0
10862.0
267.0963
60.62
60.62
0
31
Vidarabine
Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
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1016.6824
466.45
466.45
0
17
Suspect related to 1-Palmitoyl-sn-glycero-3-phosphocholine (predicted molecular formula SIRIUS: unknown / BUDDY: C29H48O7) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [2M+H]+
nan
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 26.016 Da
12743.822222222225
12743.822222222225
561.5555555555555
13285.333333333334
15959.555555555557
10790.444444444443
12700.444444444443
9425.555555555557
11538.444444444443
8363.333333333334
16543.11111111111
28270.444444444445
11756.866666666669
12209.866666666669
14264.733333333334
15929.133333333331
12834.6
9467.733333333334
25004.666666666668
10762.25
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16994.0
5431.111111111111
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15039.2
13182.0
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9327.2
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8678.4
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50.54545454545455
0.0
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22584.4
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757.5619
468.49
468.49
0
25
Suspect related to Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C43H76N5O4P / BUDDY: C42H80NO8P) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M+H]+
nan
nan
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7849.777777777777
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6804.888888888889
8924.222222222223
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8155.111111111111
10700.2
7872.2
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8937.75
7080.25
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10202.0
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10085.777777777776
10455.6
8592.2
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9765.2
7469.666666666667
8985.6
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759.5777
724.56
724.56
0
25
Suspect related to Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C40H76N7O6P / BUDDY: C44H80NO8P) with delta m/z 48.0 (putative explanation: Val->Phe substitution; atomic difference: 4C) [M+H]+
nan
nan
377384.7111111111
377384.7111111111
368890.6666666667
367941.1111111111
390901.5555555556
338913.5555555556
385676.8888888889
384552.2222222223
370404.0
387294.6666666667
401044.6666666667
378227.77777777775
380915.6
384532.6666666667
366705.8666666666
368333.3333333333
372896.7333333333
390924.06666666665
358107.3333333333
376671.0
375387.0
362914.3076923077
383260.0
412183.1111111111
390025.3333333333
368660.2
376846.0
378507.1428571429
373594.4
365926.3333333333
306971.6
334381.6666666667
342254.0
383158.6666666667
364911.5555555556
462039.8
466562.5454545455
328240.8888888889
297478.0
388456.0
337704.0
347982.0
330472.0
315324.0
302698.0
407686.0
416704.0
321968.0
364756.0
346222.0
488466.0
334062.0
376644.0
455176.0
361890.0
450422.0
434968.0
373070.0
272016.0
393882.0
346270.0
471822.0
470470.0
466128.0
447254.0
340960.0
260188.0
447418.0
437988.0
369904.0
307840.0
318830.0
400516.0
352742.0
440410.0
449134.0
376776.0
347058.0
462230.0
325404.0
458060.0
300544.0
314893.3333333333
390490.0
329564.0
393764.0
474130.0
326126.0
435700.0
357710.0
479950.0
380138.0
445882.0
360418.0
374346.0
372848.0
372200.0
476682.0
308014.0
321406.0
510568.0
293518.0
279198.0
340606.0
484856.0
390216.0
302518.0
352896.0
361338.0
298928.0
351408.0
440658.0
310130.0
375840.0
466544.0
306546.0
372616.0
347452.0
399210.0
391024.0
297478.0
388456.0
337704.0
347982.0
330472.0
315324.0
302698.0
407686.0
416704.0
321968.0
364756.0
346222.0
488466.0
334062.0
376644.0
455176.0
412914.0
458310.0
434968.0
373070.0
272016.0
393882.0
346270.0
471822.0
470470.0
466128.0
447254.0
340960.0
260188.0
447418.0
437988.0
369904.0
307840.0
318830.0
424390.0
352742.0
440410.0
449134.0
376776.0
347058.0
462230.0
294666.0
325404.0
310866.0
458060.0
300544.0
365396.0
482492.0
442534.0
390490.0
329564.0
307380.0
469510.0
474130.0
318018.0
326126.0
435700.0
357710.0
479950.0
380138.0
445882.0
360418.0
374346.0
372848.0
372200.0
476682.0
308014.0
306124.0
510568.0
293518.0
279198.0
340606.0
484856.0
390216.0
302518.0
271904.0
352896.0
361338.0
298928.0
351408.0
440658.0
310130.0
336688.0
375840.0
466544.0
306546.0
372616.0
347452.0
399210.0
391024.0
281.2716
570.28
570.28
0
10
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
6272.022222222222
6272.022222222222
5570.888888888889
5868.0
7784.666666666667
5917.777777777777
5266.888888888889
7248.0
6235.777777777777
6972.0
6244.444444444444
5611.777777777777
6389.0
6094.933333333333
6332.133333333333
6190.933333333333
6465.8
6159.333333333333
7436.444444444444
5898.75
5789.25
5162.153846153846
6234.857142857143
7128.888888888889
7916.666666666667
5672.4
5339.4
6824.285714285715
5274.8
3368.0
5822.0
5043.833333333333
9267.818181818182
5773.166666666667
6051.777777777777
7328.8
7375.272727272727
5350.888888888889
4224.0
3872.0
6364.0
5794.0
7440.0
4162.0
5588.0
6786.0
9910.0
6090.0
7936.0
4252.0
4210.0
3376.0
3698.0
5342.0
10351.0
6896.0
14448.0
4142.0
6662.0
4616.0
6858.0
8646.0
7030.0
7292.0
6840.0
0.0
6344.0
8704.0
7088.0
5400.0
6914.0
0.0
6558.0
5008.0
6920.0
10362.0
10856.0
4656.0
6236.0
3526.0
7094.0
5546.0
6150.0
4756.0
4984.0
6199.0
8056.0
4304.0
7998.0
9400.0
6896.0
0.0
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4646.0
4534.0
14096.0
0.0
9162.0
5594.0
7938.0
8342.0
7204.0
7500.0
4758.0
7232.0
7368.0
5518.0
6270.0
6174.0
7942.0
5118.0
0.0
5360.0
6034.0
6640.0
4320.0
6894.0
4520.0
9672.0
4970.0
4224.0
3872.0
6364.0
5794.0
7440.0
4162.0
5588.0
6786.0
9910.0
6090.0
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4252.0
4210.0
3376.0
3698.0
5342.0
15322.0
5722.0
14448.0
4142.0
6662.0
4616.0
6858.0
8646.0
7030.0
7292.0
6840.0
0.0
6344.0
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5400.0
6914.0
0.0
7150.0
5008.0
6920.0
10362.0
10856.0
4656.0
6236.0
4628.0
3526.0
5380.0
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5546.0
5836.0
7896.0
8070.0
4756.0
4984.0
5490.0
7516.0
8056.0
4882.0
4304.0
7998.0
9400.0
6896.0
0.0
7096.0
4646.0
4534.0
14096.0
0.0
9162.0
5594.0
5704.0
8342.0
7204.0
7500.0
4758.0
7232.0
7368.0
5518.0
7124.0
6270.0
6174.0
7942.0
5118.0
0.0
5360.0
10172.0
6034.0
6640.0
4320.0
6894.0
4520.0
9672.0
4970.0
211.0003
110.14
110.14
0
59
493.4
493.4
1130.0
0.0
556.2222222222222
0.0
155.77777777777777
0.0
1082.2222222222222
415.55555555555554
515.5555555555555
1078.6666666666667
416.53333333333336
505.8666666666667
557.8
124.66666666666669
1078.7333333333331
276.8
0.0
2134.0
869.0
287.6923076923077
0.0
0.0
0.0
1248.4
0.0
594.0
0.0
1307.3333333333333
928.0
311.6666666666667
172.36363636363637
996.5
1130.0
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462.0
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974.4393
339.86
339.86
0
12
2438.9333333333334
2438.9333333333334
2049.555555555556
2970.4444444444443
2723.777777777778
2244.8888888888887
1837.555555555556
2771.777777777778
2995.555555555556
2516.222222222222
1780.2222222222222
2499.333333333333
2530.266666666667
2437.866666666667
2348.6666666666665
2295.133333333333
2543.0666666666666
2478.6
2314.4444444444443
2403.0
2956.25
3040.769230769231
2247.714285714286
2094.0
2451.555555555556
2559.2
2001.8
2002.2857142857144
1846.0
1841.6666666666667
2547.2
1891.6666666666667
2938.5454545454545
4080.3333333333335
2001.3333333333333
1926.4
2053.818181818182
2514.6666666666665
1682.0
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2166.6666666666665
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2180.6666666666665
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174.0318
326.12
326.12
0
4
5511.311111111111
5511.311111111111
5808.444444444444
6127.777777777777
3913.555555555556
4745.555555555556
6032.888888888889
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5844.222222222223
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4141.333333333333
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5680.266666666666
5069.333333333333
6515.133333333333
4616.4
5402.4
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4715.25
5678.75
5303.692307692308
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5544.888888888889
5199.333333333333
5138.8
7090.2
3978.285714285714
6466.8
5167.666666666667
6338.8
7275.166666666667
5587.272727272727
1763.5
4934.222222222223
8183.4
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2962.4444444444443
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439.4023
546.97
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0
30
665.5333333333333
665.5333333333333
513.1111111111111
1089.5555555555557
696.0
561.1111111111111
87.11111111111111
810.4444444444445
1316.6666666666667
175.77777777777777
258.22222222222223
1147.3333333333333
877.3333333333334
348.26666666666665
771.0
833.6
547.7333333333333
615.2666666666667
1072.0
955.75
1007.5
428.7692307692308
1533.142857142857
73.33333333333333
261.3333333333333
495.6
734.6
417.7142857142857
157.2
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1124.8
571.8333333333334
1691.8181818181818
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1144.4444444444443
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25.818181818181817
740.6666666666666
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2700.0
1276.8966
465.85
465.85
0
17
4064.755555555556
4064.755555555556
2681.777777777778
6113.111111111111
6016.444444444444
4055.3333333333335
3739.777777777778
3679.555555555556
4691.777777777777
2558.4444444444443
3146.8888888888887
3964.444444444444
4178.466666666666
3918.533333333333
4097.266666666666
4189.333333333333
3885.266666666667
4119.666666666667
4218.222222222223
3679.75
5265.0
5128.461538461538
3298.5714285714284
3146.8888888888887
4207.111111111111
4323.0
3271.2
3488.285714285714
3550.4
2572.6666666666665
3654.8
3652.0
5062.727272727273
6637.166666666667
3116.0
3316.8
3683.4545454545455
3719.555555555556
3794.0
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3062.6666666666665
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3496.6666666666665
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8918.0
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3930.0
5464.0
1854.0
4164.0
3014.0
3332.0
3198.0
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3608.0
3394.0
3198.0
5116.0
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2760.0
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3248.0
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3602.0
6628.0
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8918.0
7744.0
3930.0
5464.0
3708.0
4164.0
3014.0
3332.0
3198.0
3986.0
3040.0
3608.0
4172.0
3394.0
3198.0
5116.0
4374.0
9524.0
2760.0
0.0
4016.0
2712.0
3248.0
3342.0
3602.0
6628.0
3250.0
540.0455
271.05
271.05
0
66
1986.555555555556
1986.555555555556
2531.1111111111118
2037.3333333333333
3113.555555555556
1186.6666666666667
1072.4444444444443
1774.6666666666667
2116.0
2860.222222222222
1535.5555555555557
1638.0
1590.0666666666666
2644.6666666666665
1724.9333333333334
1752.0
2071.133333333333
2136.5333333333333
1983.111111111111
2722.0
2119.5
1960.3076923076924
1640.571428571429
1782.2222222222222
2059.555555555556
1126.0
3136.4
1148.857142857143
1217.2
2660.0
1168.8
2741.6666666666665
779.4545454545455
2002.8333333333333
3042.0
1290.4
2072.909090909091
2478.6666666666665
0.0
1282.0
2654.0
1722.0
1364.0
442.0
5570.0
1604.0
0.0
1848.0
814.0
1524.0
0.0
2320.0
1668.0
2674.0
0.0
2400.0
1626.0
1812.0
0.0
2166.0
4346.0
1868.0
0.0
948.0
1462.0
5480.0
0.0
0.0
0.0
9218.0
2016.0
3274.0
2306.0
5702.0
2470.0
1952.0
4720.0
0.0
1938.0
1850.0
0.0
1110.0
2592.6666666666665
1998.0
6400.0
3758.0
4932.0
2752.0
1978.0
1914.0
0.0
2332.0
3706.0
2036.0
1868.0
0.0
0.0
1496.0
2760.0
5437.0
2188.0
0.0
2080.0
2034.0
0.0
2208.0
1606.0
1100.0
2118.0
0.0
2088.0
2828.0
720.0
1676.0
0.0
0.0
1626.0
1148.0
0.0
3868.0
0.0
1282.0
2654.0
1722.0
1364.0
442.0
5570.0
1604.0
0.0
1848.0
814.0
1524.0
0.0
2320.0
1668.0
2674.0
0.0
2508.0
1626.0
1812.0
0.0
2166.0
4346.0
1868.0
0.0
948.0
1462.0
5480.0
0.0
0.0
0.0
9218.0
2016.0
3274.0
4336.0
5702.0
2470.0
1952.0
4720.0
0.0
1938.0
442.0
1850.0
0.0
0.0
1110.0
2602.0
2140.0
2292.0
1998.0
6400.0
3456.0
2462.0
4932.0
5054.0
2752.0
1978.0
1914.0
0.0
2332.0
3706.0
2036.0
1868.0
0.0
0.0
1496.0
2760.0
6758.0
2188.0
0.0
2080.0
2034.0
0.0
2208.0
1606.0
1720.0
1100.0
2118.0
0.0
2088.0
2828.0
720.0
4116.0
1676.0
0.0
0.0
1626.0
1148.0
0.0
3868.0
737.4989
485.75
485.75
0
10
Suspect related to (2-aminoethoxy)[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propoxy]phosphinic acid (predicted molecular formula SIRIUS: C36H71N3O12 / BUDDY: C41H72NO8P) with delta m/z -6.046 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
19734.866666666665
19734.866666666665
31204.222222222223
20004.222222222223
18237.555555555555
29114.444444444445
13302.444444444443
17876.0
18902.444444444445
15660.888888888889
14633.111111111111
18413.33333333333
19067.866666666665
17009.533333333333
23127.2
19325.33333333333
20857.066666666666
19022.2
20678.88888888889
22705.25
18988.25
23267.69230769231
16852.285714285714
17802.0
22347.33333333333
20669.2
15179.2
16600.85714285714
23842.0
16447.666666666668
22082.8
16914.666666666668
25170.90909090909
30024.166666666668
18861.555555555555
13124.4
12589.272727272728
18689.11111111111
31208.0
28160.0
31144.0
13730.0
17922.0
10922.0
15086.0
25632.0
24498.0
33172.0
42988.0
26472.0
9514.0
11872.0
13206.0
15502.0
18450.0
12590.0
22184.0
16074.0
20096.0
12742.0
23976.0
14362.0
11174.0
9156.0
10708.0
11230.0
13978.0
20084.0
44728.0
25220.0
30180.0
23226.0
16685.333333333332
13430.0
19644.0
15998.0
23668.0
25346.0
27786.0
11670.0
10372.0
14558.0
18073.33333333333
12276.0
10874.0
10541.0
10270.0
14460.0
9952.0
11748.0
8532.0
20568.0
23948.0
34504.0
31746.0
31274.0
38492.0
20956.0
12726.0
20601.0
13064.0
27124.0
27230.0
26310.0
13848.0
17280.0
18092.0
17540.0
19840.0
25398.0
21264.0
28988.0
16012.0
15812.0
17034.0
23614.0
24524.0
25088.0
36146.0
18346.0
31208.0
28160.0
31144.0
13730.0
17922.0
10922.0
15086.0
25632.0
24498.0
33172.0
42988.0
26472.0
9514.0
11872.0
13206.0
15502.0
23032.0
12212.0
22184.0
16074.0
20096.0
12742.0
23976.0
14362.0
11174.0
9156.0
10708.0
11230.0
13978.0
20084.0
44728.0
25220.0
30180.0
23226.0
10086.0
13430.0
19644.0
15998.0
23668.0
25346.0
27786.0
25602.0
11670.0
13868.0
10372.0
14558.0
17418.0
14368.0
12968.0
12276.0
10874.0
10388.0
10006.0
10270.0
11076.0
14460.0
9952.0
11748.0
8532.0
20568.0
23948.0
34504.0
31746.0
31274.0
38492.0
20956.0
12726.0
13822.0
13064.0
27124.0
27230.0
26310.0
13848.0
17280.0
18092.0
26414.0
17540.0
19840.0
25398.0
21264.0
28988.0
16012.0
27380.0
15812.0
17034.0
23614.0
24524.0
25088.0
36146.0
18346.0
296.2348
504.06
504.06
0
10
Suspect related to 12,13-Dihydroxy-9Z-octadecenoic acid (predicted molecular formula SIRIUS: C18H30O2 / BUDDY: C18H30O2) with delta m/z -36.021 (putative explanation: 2x water (reverse); atomic difference: -4H,-2O) [M+H]+
nan
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/t16-,17+/m1/s1 - 36.021 Da
4860.222222222223
4860.222222222223
2304.6666666666665
10506.444444444443
10501.333333333334
2019.3333333333333
2337.555555555556
2452.0
5885.555555555556
4087.777777777778
6429.555555555556
2078.0
5225.266666666666
3623.8
5731.6
3193.266666666667
5371.133333333333
6016.266666666666
2304.6666666666665
7089.25
4967.5
4643.692307692308
5030.0
2222.6666666666665
6056.888888888889
7040.2
1795.8
8824.285714285714
4148.4
2590.333333333333
3979.6
3084.5
5151.636363636364
10664.833333333334
1836.0
2000.4
7814.909090909091
4120.666666666667
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20004.0
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17958.0
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0.0
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21038.0
0.0
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0.0
0.0
16786.0
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0.0
19898.0
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0.0
0.0
0.0
193.9227
738.07
738.07
0
4
2795.2444444444445
2795.2444444444445
0.0
4582.0
1881.555555555556
3465.555555555556
2074.6666666666665
3138.8888888888887
4822.666666666667
1686.888888888889
1505.111111111111
4795.111111111111
2750.333333333333
1792.4
3843.0
2297.0
3562.4
2526.333333333333
5034.666666666667
3178.25
2973.25
2974.0
1598.2857142857142
1609.7777777777778
3924.444444444444
2310.8
980.2
3497.1428571428573
0.0
998.0
4418.0
1761.0
5825.818181818182
3432.0
5185.333333333333
1207.4
1764.5454545454545
2104.6666666666665
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474.0
3730.0
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172.0
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0.0
286.6258
393.39
393.39
0
24
5977.733333333334
5977.733333333334
6937.111111111111
7208.0
11923.555555555557
3639.777777777778
3090.4444444444443
5017.555555555556
3458.8888888888887
7961.333333333333
6135.333333333333
4405.333333333333
3543.5333333333333
7417.533333333334
6972.133333333333
5964.866666666667
5896.133333333333
6072.2
7182.888888888889
4088.25
4282.0
5874.615384615385
4521.428571428572
7922.222222222223
6332.0
4852.4
6512.6
8061.428571428572
4998.4
2955.6666666666665
4561.6
7012.833333333333
4298.727272727273
5876.833333333333
5764.444444444444
5762.6
9254.545454545454
6577.111111111111
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10
Suspect related to Spectral Match to N-(Dodecanoyl)-sphing-4-enine-1-phosphate from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain|unspecified; atomic difference: 5C,10H|5C,10H) [200.2]
nan
nan
29149.088888888888
29149.088888888888
23884.88888888889
29093.11111111111
29779.555555555555
35861.333333333336
30189.555555555555
18908.0
44877.333333333336
29227.777777777777
22899.777777777777
26769.555555555555
32244.0
27129.466666666667
28073.8
25032.866666666665
33100.6
29313.8
33466.666666666664
38805.5
29528.25
37086.769230769234
35860.0
21736.222222222223
16481.555555555555
16737.8
28083.8
35746.28571428572
25736.8
40337.66666666666
24616.4
33444.166666666664
27987.81818181818
39949.0
23723.555555555555
18297.6
16042.181818181818
40898.88888888889
35228.0
37754.0
0.0
35712.0
51630.0
31600.0
42350.0
72130.0
0.0
0.0
70512.0
0.0
13936.0
31858.0
48260.0
22794.0
27867.0
19154.0
63782.0
43306.0
77478.0
35366.0
64826.0
22540.0
18254.0
14748.0
17906.0
39330.0
57298.0
0.0
0.0
45004.0
0.0
0.0
22386.666666666668
38646.0
17136.0
14748.0
68730.0
36536.0
13006.0
40142.0
22952.0
0.0
49643.333333333336
37888.0
40898.0
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48136.0
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13322.0
37160.0
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14940.0
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69582.0
27238.0
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16072.0
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36526.0
0.0
33234.0
35228.0
37754.0
0.0
35712.0
51630.0
31600.0
42350.0
72130.0
0.0
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70512.0
0.0
13936.0
31858.0
48260.0
22794.0
0.0
18722.0
63782.0
43306.0
77478.0
35366.0
64826.0
22540.0
18254.0
14748.0
17906.0
39330.0
57298.0
0.0
0.0
45004.0
0.0
0.0
16672.0
38646.0
17136.0
14748.0
68730.0
36536.0
13006.0
33966.0
40142.0
55734.0
22952.0
0.0
53794.0
16522.0
19586.0
37888.0
40898.0
36796.0
13636.0
18434.0
34812.0
48136.0
15572.0
0.0
15186.0
59352.0
12314.0
42172.0
42492.0
0.0
74256.0
13322.0
37160.0
0.0
15762.0
56636.0
67348.0
44748.0
14940.0
0.0
43884.0
58340.0
0.0
0.0
0.0
51376.0
69582.0
27238.0
0.0
44214.0
16072.0
0.0
40598.0
36526.0
0.0
33234.0
351.3319
511.15
511.15
0
21
492.1333333333333
492.1333333333333
583.3333333333334
486.0
983.5555555555557
0.0
650.6666666666666
0.0
0.0
0.0
828.2222222222222
1389.5555555555557
591.8666666666667
738.7333333333333
145.8
315.53333333333336
440.8666666666667
720.0
0.0
0.0
1388.25
336.46153846153845
0.0
1666.6666666666667
345.3333333333333
0.0
1070.4
0.0
0.0
1059.6666666666667
1050.0
259.0
558.9090909090909
364.5
0.0
1905.4
0.0
0.0
0.0
0.0
5250.0
0.0
0.0
0.0
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0.0
0.0
0.0
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6358.0
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8852.0
0.0
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5856.0
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1554.0
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0.0
4346.0
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4374.0
0.0
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0.0
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5250.0
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0.0
0.0
0.0
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0.0
0.0
0.0
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0.0
0.0
6358.0
0.0
6148.0
0.0
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0.0
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0.0
8852.0
0.0
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0.0
5856.0
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3108.0
0.0
4346.0
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0.0
4374.0
0.0
0.0
0.0
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0.0
0.0
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0.0
0.0
0.0
0.0
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0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
950.8987
343.88
343.88
0
1
4447.844444444445
4447.844444444445
3876.0
3794.222222222222
4546.888888888889
5683.555555555556
4397.111111111111
4345.333333333333
3933.777777777778
4967.333333333333
4899.777777777777
4034.444444444444
4661.733333333334
4612.466666666666
4069.3333333333335
4374.6
4363.733333333334
4605.2
3883.555555555556
4681.0
4050.75
4155.538461538462
4466.571428571428
4813.333333333333
4464.222222222223
4703.0
4610.2
4797.428571428572
5096.4
4332.0
4515.6
4191.833333333333
4180.0
3260.6666666666665
4123.111111111111
5534.4
5613.818181818182
4071.1111111111113
4044.0
4662.0
4878.0
3634.0
3806.0
3724.0
4374.0
3722.0
4054.0
5576.0
5182.0
6044.0
5586.0
3312.0
3854.0
5388.0
4315.0
5200.0
3666.0
4364.0
3748.0
4764.0
4652.0
6736.0
5476.0
6208.0
6358.0
4602.0
4126.0
4038.0
0.0
3552.0
4784.0
3398.0
5075.333333333333
3594.0
5880.0
6150.0
3564.0
5666.0
7232.0
4230.0
5632.0
3746.0
3892.0
3722.0
3872.0
4709.0
6462.0
3960.0
5632.0
4426.0
6240.0
4198.0
4816.0
3988.0
4160.0
3158.0
3114.0
4280.0
3808.0
4039.0
5328.0
5616.0
5402.0
5372.0
4862.0
3476.0
4032.0
4852.0
3614.0
3906.0
3752.0
3208.0
4430.0
4000.0
4854.0
3962.0
3690.0
4400.0
0.0
4280.0
4044.0
4662.0
4878.0
3634.0
3806.0
3724.0
4374.0
3722.0
4054.0
5576.0
5182.0
6044.0
5586.0
3312.0
3854.0
5388.0
4040.0
5234.0
3666.0
4364.0
3748.0
4764.0
4652.0
6736.0
5476.0
6208.0
6358.0
4602.0
4126.0
4038.0
0.0
3552.0
4784.0
3398.0
5440.0
3594.0
5880.0
6150.0
3564.0
5666.0
7232.0
5062.0
4230.0
4590.0
5632.0
3746.0
3868.0
4724.0
5166.0
3722.0
3872.0
4166.0
5460.0
6462.0
3958.0
3960.0
5632.0
4426.0
6240.0
4198.0
4816.0
3988.0
4160.0
3158.0
3114.0
4280.0
3808.0
4042.0
5328.0
5616.0
5402.0
5372.0
4862.0
3476.0
4032.0
3642.0
4852.0
3614.0
3906.0
3752.0
3208.0
4430.0
4036.0
4000.0
4854.0
3962.0
3690.0
4400.0
0.0
4280.0
990.3269
64.19
64.19
0
15
Suspect related to Maltotriose (predicted molecular formula SIRIUS: unknown / BUDDY: C30H25NO6) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [2M+H]+
nan
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 - 18.011 Da
11614.533333333333
11614.533333333333
9728.666666666666
15164.666666666666
11072.0
12434.666666666666
2608.6666666666665
8327.555555555555
6731.333333333333
13447.333333333334
18996.222222222223
17634.222222222223
12425.2
11214.8
11203.6
11180.2
11371.733333333334
12291.666666666666
10912.666666666666
9682.5
8040.5
11345.076923076924
12759.42857142857
11722.444444444443
10820.888888888889
13249.0
12933.6
14827.42857142857
10927.2
11237.666666666666
9156.0
12229.166666666666
11322.181818181818
11207.666666666666
10119.333333333334
11918.0
14201.09090909091
11690.444444444443
8538.0
13494.0
10406.0
12280.0
15126.0
15792.0
9884.0
10424.0
11254.0
17568.0
11396.0
11662.0
3574.0
2842.0
3012.0
6228.0
4980.0
13103.0
6022.0
8604.0
5622.0
15912.0
10560.0
16084.0
25138.0
20152.0
18498.0
14722.0
23912.0
16896.0
7270.0
8920.0
12220.0
13188.0
10706.0
18672.0
11140.0
13510.0
8224.0
10256.0
11530.0
2136.0
2556.0
6372.0
9570.0
7374.0
6880.0
14072.0
14040.0
22054.0
21804.0
15218.0
14860.0
17226.0
8520.0
8572.0
9618.0
16044.0
14220.0
17296.0
11674.0
12496.0
10010.0
13672.0
9634.0
13830.0
2628.0
2542.0
1988.0
6010.0
9668.0
6624.0
5922.0
6722.0
12642.0
10910.0
17584.0
17168.0
14754.0
17872.0
12544.0
25458.0
8538.0
13494.0
10406.0
12280.0
15126.0
15792.0
9884.0
10424.0
11254.0
17568.0
11396.0
11662.0
3574.0
2842.0
3012.0
6228.0
7760.0
19394.0
6022.0
8604.0
5622.0
15912.0
10560.0
16084.0
25138.0
20152.0
18498.0
14722.0
23912.0
16896.0
7270.0
8920.0
12220.0
13188.0
13864.0
18672.0
11140.0
13510.0
8224.0
10256.0
11530.0
12364.0
2136.0
2200.0
2556.0
6372.0
6636.0
5890.0
6812.0
7374.0
6880.0
15084.0
14330.0
14040.0
13814.0
22054.0
21804.0
15218.0
14860.0
17226.0
8520.0
8572.0
9618.0
16044.0
14220.0
17296.0
11674.0
13528.0
10010.0
13672.0
9634.0
13830.0
2628.0
2542.0
1988.0
6990.0
6010.0
9668.0
6624.0
5922.0
6722.0
12642.0
11464.0
10910.0
17584.0
17168.0
14754.0
17872.0
12544.0
25458.0
772.2057
282.11
282.11
0
15
Suspect related to NCGC00180501-02!3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (predicted molecular formula SIRIUS: C33H40O21 / BUDDY: C40H36O16) with delta m/z 162.053 (putative explanation: Glucuronidation|Hexose; atomic difference: 6C,10H,5O|6C,10H,5O) [M+H]+
nan
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 + 162.053 Da
1802.6
1802.6
202.0
159.55555555555554
610.6666666666666
469.1111111111111
237.55555555555557
281.77777777777777
308.0
15113.555555555557
261.77777777777777
382.0
2889.866666666667
294.4
2223.5333333333333
186.2
4855.666666666667
365.9333333333333
173.11111111111111
765.5
187.0
6210.923076923077
308.57142857142856
214.88888888888889
6716.888888888889
191.6
249.6
479.4285714285714
124.0
223.0
258.4
223.16666666666663
292.54545454545456
11807.166666666666
271.3333333333333
292.8
222.9090909090909
397.77777777777777
102.0
462.0
194.0
182.0
626.0
196.0
404.0
272.0
246.0
206.0
2702.0
142.0
510.0
174.0
84.0
162.0
81.0
235.0
254.0
0.0
538.0
100.0
76032.0
130.0
140.0
360.0
228.0
0.0
1764.0
210.0
0.0
288.0
166.0
0.0
120.0
0.0
0.0
512.0
3598.0
0.0
150.0
188.0
164.0
182.0
405.3333333333333
80.0
476.0
132.0
220.0
0.0
564.0
196.0
470.0
0.0
172.0
140.0
294.0
0.0
0.0
432.0
0.0
29420.0
258.0
0.0
484.0
360.0
96.0
328.0
432.0
708.0
102.0
600.0
428.0
202.0
272.0
230.0
370.0
270.0
272.0
194.0
0.0
604.0
102.0
462.0
194.0
182.0
626.0
196.0
404.0
272.0
246.0
206.0
2702.0
142.0
510.0
174.0
84.0
162.0
0.0
276.0
254.0
0.0
538.0
100.0
76032.0
130.0
140.0
360.0
228.0
0.0
1764.0
210.0
0.0
288.0
166.0
0.0
0.0
0.0
0.0
512.0
3598.0
0.0
150.0
178.0
188.0
162.0
164.0
182.0
306.0
182.0
194.0
80.0
476.0
292.0
112.0
220.0
152.0
0.0
564.0
196.0
470.0
0.0
172.0
140.0
294.0
0.0
0.0
432.0
0.0
206.0
258.0
0.0
484.0
360.0
96.0
328.0
432.0
618.0
708.0
102.0
600.0
428.0
202.0
272.0
58634.0
230.0
370.0
270.0
272.0
194.0
0.0
604.0
484.2797
451.49
451.49
0
10
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C29H40O6 / BUDDY: C29H42O7) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+
nan
nan
4347.688888888889
4347.688888888889
4095.1111111111113
3804.444444444444
6096.888888888889
4527.111111111111
3635.777777777778
5007.555555555556
4629.777777777777
4279.111111111111
3728.6666666666665
3672.444444444444
4172.866666666667
4555.8
4314.4
4105.133333333333
4115.133333333333
4822.8
4363.777777777777
6168.75
3584.0
4472.769230769231
3360.285714285714
4075.555555555556
5553.555555555556
4178.8
3676.4
3873.428571428572
3488.8
3494.333333333333
3996.8
3512.333333333333
4483.272727272727
6634.833333333333
3682.6666666666665
3962.4
4037.090909090909
4960.0
3136.0
4154.0
3846.0
3382.0
0.0
2890.0
3802.0
5644.0
5968.0
5268.0
6392.0
3576.0
3894.0
2954.0
3064.0
4458.0
4501.0
3903.0
5814.0
3658.0
4682.0
3440.0
6268.0
3674.0
3886.0
4476.0
4254.0
3638.0
4422.0
5454.0
6588.0
3624.0
3884.0
5500.0
4522.666666666667
3278.0
4414.0
4428.0
19092.0
3336.0
3862.0
3304.0
3570.0
3792.0
3487.333333333333
4296.0
3882.0
3793.0
3744.0
3466.0
3950.0
3584.0
3958.0
5652.0
4220.0
4246.0
3158.0
6012.0
5502.0
3466.0
4206.0
5373.0
3454.0
4020.0
5006.0
4178.0
4274.0
3688.0
4328.0
3700.0
12448.0
4964.0
4172.0
6130.0
3352.0
3594.0
3442.0
3694.0
3226.0
3196.0
0.0
3148.0
3136.0
4154.0
3846.0
3382.0
0.0
2890.0
3802.0
5644.0
5968.0
5268.0
6392.0
3576.0
3894.0
2954.0
3064.0
4458.0
5356.0
3736.0
5814.0
3658.0
4682.0
3440.0
6268.0
3674.0
3886.0
4476.0
4254.0
3638.0
4422.0
5454.0
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10
Suspect related to 1-(hexadecanoyloxy)-3-hydroxypropan-2-yl-octadec-9-enoate (predicted molecular formula SIRIUS: C37H68O5 / BUDDY: C37H68O5) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
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235254.0
331744.0
369014.0
236530.0
234096.0
352274.0
222220.0
354226.0
235324.0
369264.0
218740.0
253306.0
309586.0
279976.0
409334.0
229392.0
242056.0
392206.0
188006.0
180832.0
163560.0
327860.0
201952.0
209726.0
297352.0
236648.0
0.0
181364.0
164366.0
195630.0
220106.0
256716.0
243414.0
352576.0
253516.0
237838.0
232884.0
277226.0
257338.0
103.0996
54.37
54.37
0
4
Spectral Match to Choline cation from NIST14
C[N+](C)(C)CCO
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
1435.3555555555556
1435.3555555555556
746.8888888888889
2208.4444444444443
1436.0
1152.2222222222222
877.5555555555555
1580.4444444444443
1717.7777777777778
1078.4444444444443
1162.4444444444443
2393.333333333333
1328.5333333333333
1273.6
1703.9333333333334
1362.6
1701.8666666666666
1241.6
1437.7777777777778
1179.5
1880.5
1244.1538461538462
1642.0
823.5555555555555
1878.6666666666667
1626.0
1179.6
1674.0
836.4
1351.3333333333333
1196.8
795.1666666666666
1887.090909090909
2279.833333333333
1486.6666666666667
1235.2
1214.7272727272727
1572.888888888889
542.0
1082.0
1456.0
674.0
3166.0
266.0
2496.0
978.0
868.0
182.0
1164.0
758.0
2096.0
562.0
448.0
0.0
1851.0
1799.0
2042.0
646.0
3146.0
606.0
0.0
0.0
0.0
2686.0
472.0
2768.0
4038.0
452.0
628.0
410.0
536.0
5218.0
339.3333333333333
3382.0
416.0
3140.0
974.0
2688.0
0.0
494.0
566.0
490.0
1709.3333333333333
560.0
2054.0
487.0
630.0
772.0
3192.0
1248.0
2358.0
3492.0
686.0
622.0
760.0
894.0
3512.0
2642.0
3262.0
3161.0
200.0
742.0
3136.0
1546.0
586.0
1764.0
966.0
2636.0
418.0
3114.0
2462.0
814.0
504.0
508.0
1994.0
486.0
160.0
536.0
3978.0
2670.0
542.0
1082.0
1456.0
674.0
3166.0
266.0
2496.0
978.0
868.0
182.0
1164.0
758.0
2096.0
562.0
448.0
0.0
3286.0
2976.0
2042.0
646.0
3146.0
606.0
0.0
0.0
0.0
2686.0
472.0
2768.0
4038.0
452.0
628.0
410.0
536.0
5218.0
122.0
3382.0
416.0
3140.0
974.0
2688.0
0.0
154.0
494.0
416.0
566.0
490.0
478.0
742.0
622.0
560.0
2054.0
1452.0
274.0
630.0
700.0
772.0
3192.0
1248.0
2358.0
3492.0
686.0
622.0
760.0
894.0
3512.0
2642.0
3262.0
590.0
200.0
742.0
3136.0
1546.0
586.0
1764.0
966.0
3198.0
2636.0
418.0
3114.0
2462.0
814.0
504.0
5732.0
508.0
1994.0
486.0
160.0
536.0
3978.0
2670.0
293.6365
470.11
470.11
0
82
1999.6888888888889
1999.6888888888889
1664.2222222222222
2255.1111111111118
1373.111111111111
1936.0
2586.4444444444443
2646.6666666666665
2082.6666666666665
1439.3333333333333
2031.555555555556
1981.7777777777776
2294.5333333333333
1983.4666666666667
1721.0666666666666
2023.2
2283.6
1692.2666666666669
1191.5555555555557
2127.5
2305.5
2080.4615384615386
3928.571428571429
2292.4444444444443
1030.888888888889
1921.6
2068.2
1347.142857142857
1404.8
849.3333333333334
2706.4
1869.0
2264.0
1615.8333333333333
2792.6666666666665
2983.6
2481.6363636363635
592.2222222222222
3310.0
0.0
4096.0
4546.0
3840.0
3714.0
0.0
0.0
0.0
4286.0
4454.0
4846.0
4032.0
4168.0
0.0
4952.0
2593.0
4528.0
0.0
0.0
0.0
4878.0
4138.0
0.0
0.0
4496.0
0.0
0.0
0.0
3844.0
3150.0
0.0
4422.0
0.0
4056.0
0.0
0.0
4508.0
3750.0
0.0
0.0
0.0
0.0
4250.0
0.0
5222.0
0.0
1969.0
0.0
5330.0
3760.0
0.0
0.0
0.0
0.0
0.0
0.0
3932.0
0.0
0.0
0.0
0.0
4100.0
0.0
0.0
0.0
5264.0
4628.0
0.0
5316.0
0.0
4580.0
5122.0
0.0
0.0
0.0
4698.0
0.0
0.0
4998.0
3898.0
5096.0
3310.0
0.0
4096.0
4546.0
3840.0
3714.0
0.0
0.0
0.0
4286.0
4454.0
4846.0
4032.0
4168.0
0.0
4952.0
0.0
5236.0
0.0
0.0
0.0
4878.0
4138.0
0.0
0.0
4496.0
0.0
0.0
0.0
3844.0
3150.0
0.0
4422.0
0.0
4264.0
0.0
0.0
4508.0
3750.0
0.0
0.0
3838.0
0.0
5186.0
0.0
4250.0
0.0
4066.0
3820.0
5222.0
0.0
0.0
3938.0
0.0
0.0
5330.0
3760.0
0.0
0.0
0.0
0.0
0.0
0.0
3932.0
0.0
0.0
0.0
0.0
4100.0
0.0
0.0
0.0
5264.0
4628.0
0.0
0.0
5316.0
0.0
4580.0
5122.0
0.0
0.0
0.0
0.0
4698.0
0.0
0.0
4998.0
3898.0
5096.0
106.51
733.89
733.89
0
4
7470.888888888889
7470.888888888889
4511.333333333333
11464.222222222224
6584.666666666667
5794.666666666667
5080.222222222223
8454.444444444445
8235.555555555555
7126.444444444444
5983.777777777777
11473.555555555557
7225.733333333334
6611.2
8575.733333333334
6677.666666666667
9285.666666666666
6449.333333333333
9126.0
6543.25
9674.75
7521.692307692308
8087.714285714285
4860.222222222223
7847.555555555556
7655.6
6193.2
7606.857142857143
3415.6
8183.666666666667
6459.6
5129.333333333333
8416.181818181818
9877.166666666666
8531.555555555555
6701.2
7090.181818181818
8828.666666666666
3430.0
7490.0
7432.0
4918.0
17006.0
152.0
12858.0
3712.0
6082.0
2254.0
4842.0
4540.0
12716.0
2756.0
0.0
5696.0
9006.0
5406.0
7920.0
4108.0
12138.0
3432.0
16960.0
3486.0
2182.0
10912.0
3430.0
13618.0
13884.0
3712.0
5682.0
3994.0
2368.0
18042.0
7302.0
18028.0
130.0
11642.0
0.0
10640.0
2650.0
4222.0
5116.0
3560.0
9183.333333333334
4124.0
15780.0
3551.0
2722.0
3426.0
10714.0
7134.0
11560.0
9736.0
206.0
5904.0
4096.0
3042.0
15462.0
10732.0
14558.0
10726.0
4920.0
2476.0
14074.0
8058.0
3380.0
7702.0
6250.0
13428.0
4320.0
14020.0
13492.0
2400.0
4170.0
6478.0
11830.0
3652.0
4342.0
4438.0
19516.0
19664.0
3430.0
7490.0
7432.0
4918.0
17006.0
152.0
12858.0
3712.0
6082.0
2254.0
4842.0
4540.0
12716.0
2756.0
0.0
5696.0
14432.0
10674.0
7920.0
4108.0
12138.0
3432.0
16960.0
3486.0
2182.0
10912.0
3430.0
13618.0
13884.0
3712.0
5682.0
3994.0
2368.0
18042.0
15796.0
18028.0
130.0
11642.0
0.0
10640.0
2650.0
2618.0
4222.0
3580.0
5116.0
3560.0
7278.0
3492.0
138.0
4124.0
15780.0
7062.0
3736.0
2722.0
3366.0
3426.0
10714.0
7134.0
11560.0
9736.0
206.0
5904.0
4096.0
3042.0
15462.0
10732.0
14558.0
5360.0
4920.0
2476.0
14074.0
8058.0
3380.0
7702.0
6250.0
13210.0
13428.0
4320.0
14020.0
13492.0
2400.0
4170.0
16092.0
6478.0
11830.0
3652.0
4342.0
4438.0
19516.0
19664.0
573.2515
395.92
395.92
0
24
3219.955555555556
3219.955555555556
2921.777777777778
4145.777777777777
3923.555555555556
2788.4444444444443
2612.222222222222
2920.222222222222
3435.1111111111118
3350.8888888888887
2267.777777777778
3833.777777777778
3535.5333333333333
2956.8
3167.5333333333333
2901.4
3599.0
3159.4666666666667
3398.4444444444443
2971.25
3760.5
3783.230769230769
3047.714285714286
3098.8888888888887
3923.555555555556
3124.2
2323.4
2451.714285714286
2664.8
2230.0
2549.6
2223.5
4594.0
6473.166666666667
2254.0
2610.2
2591.090909090909
2284.4444444444443
2526.0
2132.0
2640.0
2182.0
6860.0
2686.0
1880.0
6746.0
6840.0
2012.0
5742.0
1822.0
2774.0
2528.0
2766.0
2204.0
5102.0
2410.0
7064.0
2450.0
2636.0
2390.0
6582.0
2524.0
2484.0
2378.0
2072.0
2362.0
2080.0
7178.0
6148.0
2514.0
2522.0
4956.0
2820.0
2020.0
2526.0
2336.0
7212.0
2926.0
2456.0
1932.0
2964.0
2052.0
2264.0
2522.0
2252.0
2394.0
2408.0
1726.0
2670.0
1910.0
2462.0
6804.0
2730.0
2768.0
2316.0
7038.0
5968.0
2356.0
2470.0
4239.0
3234.0
3038.0
2544.0
2286.0
2676.0
2618.0
2266.0
2692.0
2294.0
2816.0
2276.0
6388.0
2330.0
2456.0
2690.0
2526.0
1912.0
2088.0
7882.0
1738.0
2526.0
2132.0
2640.0
2182.0
6860.0
2686.0
1880.0
6746.0
6840.0
2012.0
5742.0
1822.0
2774.0
2528.0
2766.0
2204.0
7218.0
2308.0
7064.0
2450.0
2636.0
2390.0
6582.0
2524.0
2484.0
2378.0
2072.0
2362.0
2080.0
7178.0
6148.0
2514.0
2522.0
4956.0
3246.0
2020.0
2526.0
2336.0
7212.0
2926.0
2456.0
2270.0
1932.0
2986.0
2964.0
2052.0
2418.0
2944.0
2512.0
2522.0
2252.0
2222.0
2836.0
2408.0
1952.0
1726.0
2670.0
1910.0
2462.0
6804.0
2730.0
2768.0
2316.0
7038.0
5968.0
2356.0
2470.0
2068.0
3234.0
3038.0
2544.0
2286.0
2676.0
2618.0
2266.0
2152.0
2692.0
2294.0
2816.0
2276.0
6388.0
2330.0
6410.0
2456.0
2690.0
2526.0
1912.0
2088.0
7882.0
1738.0
129.0004
290.97
290.97
0
11
3077.8
3077.8
2072.6666666666665
2918.6666666666665
3770.222222222222
3024.222222222222
3308.0
3624.0
2939.333333333333
2908.8888888888887
3806.0
2406.0
3153.733333333333
3280.5333333333333
2799.133333333333
3135.6666666666665
2911.133333333333
3186.6
2365.555555555556
3006.25
2813.5
3042.769230769231
3496.8571428571427
3179.555555555556
2999.777777777778
3106.6
3390.0
3505.714285714286
2602.0
2822.6666666666665
2987.2
3029.5
2878.0
2214.833333333333
2724.0
4343.8
3892.181818181818
2973.555555555556
1820.0
2306.0
2480.0
3834.0
2702.0
2076.0
3594.0
3032.0
3222.0
3528.0
2974.0
3102.0
3696.0
3624.0
3160.0
3806.0
2950.0
4419.0
2422.0
2906.0
3066.0
2638.0
2816.0
3932.0
5092.0
3862.0
3940.0
2400.0
3482.0
1926.0
0.0
2190.0
2946.0
2624.0
3947.3333333333335
3004.0
4864.0
5016.0
2974.0
2480.0
3924.0
3664.0
3664.0
3496.0
3160.0
2840.0
3130.0
3256.0
3500.0
3626.0
4570.0
2346.0
3490.0
2682.0
2710.0
2116.0
2086.0
2706.0
1724.0
4306.0
3518.0
2889.0
4074.0
2940.0
2832.0
2484.0
3672.0
2384.0
2622.0
2748.0
2736.0
2796.0
2626.0
2390.0
2840.0
2640.0
3788.0
2842.0
3276.0
2828.0
0.0
2500.0
1820.0
2306.0
2480.0
3834.0
2702.0
2076.0
3594.0
3032.0
3222.0
3528.0
2974.0
3102.0
3696.0
3624.0
3160.0
3806.0
2614.0
4560.0
2422.0
2906.0
3066.0
2638.0
2816.0
3932.0
5092.0
3862.0
3940.0
2400.0
3482.0
1926.0
0.0
2190.0
2946.0
2624.0
3292.0
3004.0
4864.0
5016.0
2974.0
2480.0
3924.0
2954.0
3664.0
3286.0
3664.0
3496.0
3048.0
5596.0
4278.0
2840.0
3130.0
2420.0
3254.0
3500.0
3258.0
3626.0
4570.0
2346.0
3490.0
2682.0
2710.0
2116.0
2086.0
2706.0
1724.0
4306.0
3518.0
3638.0
4074.0
2940.0
2832.0
2484.0
3672.0
2384.0
2622.0
4012.0
2748.0
2736.0
2796.0
2626.0
2390.0
2840.0
2140.0
2640.0
3788.0
2842.0
3276.0
2828.0
0.0
2500.0
484.1319
238.9
238.9
0
3
15264.244444444445
15264.244444444445
5334.888888888889
13843.777777777776
15611.111111111111
19200.444444444445
1344.888888888889
10098.444444444443
21894.666666666668
11061.777777777776
35110.0
19142.444444444445
14044.533333333333
15943.133333333331
15805.066666666668
15181.733333333334
15231.933333333332
15379.066666666668
13982.222222222224
11621.25
10359.25
11607.692307692309
18351.14285714286
11946.888888888889
17284.0
21199.0
19252.6
17878.0
12293.2
10230.666666666666
13723.2
14280.0
15017.818181818182
14092.0
17139.777777777777
18341.0
17828.545454545456
15874.888888888889
4380.0
3704.0
3336.0
17078.0
12120.0
11886.0
13672.0
13896.0
12896.0
20002.0
18658.0
18246.0
1470.0
1144.0
1134.0
9786.0
4141.0
17293.0
18658.0
18262.0
19500.0
7842.0
8470.0
10820.0
34540.0
38186.0
35936.0
14908.0
20140.0
15114.0
5940.0
5566.0
6358.0
13616.0
15548.666666666666
14332.0
18168.0
18384.0
13856.0
17410.0
21742.0
1184.0
1430.0
11132.0
11783.333333333334
23814.0
24386.0
21986.0
13242.0
32628.0
35880.0
19778.0
20602.0
17184.0
6048.0
6058.0
6624.0
11690.0
11552.0
16164.0
17256.0
14413.0
14202.0
19978.0
19544.0
19086.0
1450.0
1286.0
1432.0
8554.0
9246.0
23446.0
20706.0
22538.0
11234.0
13042.0
33006.0
33030.0
41976.0
22522.0
19842.0
22192.0
4380.0
3704.0
3336.0
17078.0
12120.0
11886.0
13672.0
13896.0
12896.0
20002.0
18658.0
18246.0
1470.0
1144.0
1134.0
9786.0
6708.0
8844.0
18658.0
18262.0
19500.0
7842.0
8470.0
10820.0
34540.0
38186.0
35936.0
14908.0
20140.0
15114.0
5940.0
5566.0
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13616.0
16156.0
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18384.0
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17410.0
21742.0
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1184.0
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1430.0
11132.0
12642.0
12352.0
25742.0
23814.0
24386.0
11086.0
13164.0
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13942.857142857143
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3175.3777777777777
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2982.6666666666665
3447.777777777778
3466.0
3219.555555555556
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2995.2
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2807.714285714286
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2439.6666666666665
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1068.5333333333333
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748.6666666666666
324.0
249.33333333333331
214.44444444444449
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383.1111111111111
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540.3333333333334
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1206.6666666666667
519.2
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148.25
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445.5384615384616
44.57142857142857
164.22222222222223
659.5555555555555
3679.6
194.6
3680.285714285714
362.0
196.0
373.6
128.33333333333334
210.1818181818182
4351.166666666667
179.11111111111111
210.2
201.0909090909091
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220.0
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427.32
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10
Suspect related to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (predicted molecular formula SIRIUS: C22H45O9P / BUDDY: C22H45O9P) with delta m/z 30.996 (putative explanation: unspecified; atomic difference: unspecified) [M-H2O+H]+
nan
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 + 30.996 Da
4311.933333333333
4311.933333333333
2596.222222222222
6080.666666666667
4456.666666666667
3392.222222222222
2994.0
3670.6666666666665
4719.555555555556
4993.333333333333
3501.1111111111118
6714.888888888889
4415.333333333333
3760.533333333333
4759.933333333333
4021.866666666667
5669.533333333334
3244.4
4811.111111111111
3952.75
5860.75
4463.076923076923
4384.857142857143
2560.6666666666665
5435.555555555556
4954.8
3137.8
3522.8571428571427
2466.4
4217.0
3496.8
2731.333333333333
5733.636363636364
8208.333333333334
4417.777777777777
3167.2
1783.090909090909
5284.888888888889
3254.0
3338.0
3440.0
1860.0
10784.0
264.0
5928.0
6282.0
3366.0
1828.0
4290.0
2234.0
5686.0
2028.0
2614.0
328.0
5929.0
192.0
6896.0
2660.0
7282.0
2298.0
16742.0
2958.0
1986.0
5492.0
176.0
6090.0
9282.0
3212.0
0.0
2956.0
2474.0
15184.0
1972.6666666666667
7550.0
156.0
5688.0
6032.0
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148.0
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170.0
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186.0
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100.0
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2936.0
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5624.0
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328.0
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156.0
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144.0
3004.0
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4040.0
240.0
232.0
2994.0
8170.0
4114.0
172.0
170.0
2916.0
3078.0
6666.0
4184.0
5038.0
8606.0
2064.0
2852.0
2988.0
4992.0
8372.0
186.0
9780.0
2778.0
100.0
4040.0
7072.0
4172.0
2438.0
3704.0
2936.0
6228.0
6896.0
3254.0
5624.0
6182.0
2436.0
2598.0
13422.0
2466.0
5500.0
2636.0
3060.0
2658.0
13768.0
7596.0
543.3299
495.12
495.12
0
27
Suspect related to 1-Behenoyl-2-hydroxy-sn-glycero-3-phosphocholine (predicted molecular formula SIRIUS: C22H48N7O5P / BUDDY: C33H47NO4) with delta m/z -58.078 (putative explanation: nan (reverse); atomic difference: -4C,-10H) [M+Na]+
nan
InChI=1S/C30H62NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h29,32H,5-28H2,1-4H3/t29-/m1/s1 - 58.078 Da
6423.777777777777
6423.777777777777
5552.444444444444
5789.111111111111
7992.666666666667
5621.777777777777
6470.222222222223
5343.333333333333
6421.777777777777
5870.888888888889
7904.444444444444
7271.111111111111
5769.0
6191.266666666666
7311.066666666667
6663.333333333333
6302.6
6305.4
5953.777777777777
5309.5
6390.0
5719.538461538462
6286.0
6919.333333333333
6738.222222222223
6520.2
6986.8
7802.285714285715
6273.2
6422.333333333333
5658.4
6789.833333333333
5556.909090909091
5598.0
6379.555555555556
6998.2
7533.454545454545
6655.777777777777
5128.0
4428.0
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561.278
285.18
285.18
0
48
3426.777777777778
3426.777777777778
8738.0
8584.444444444445
1673.3333333333333
0.0
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4872.222222222223
1857.555555555556
0.0
3191.777777777778
5350.444444444444
4738.333333333333
3038.4666666666667
2503.5333333333333
2095.9333333333334
4089.6666666666665
4094.733333333333
3685.3333333333335
5718.75
3905.75
2399.846153846154
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6823.111111111111
3390.6666666666665
5843.6
0.0
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2519.6666666666665
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6415.5
1730.2222222222222
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4830.444444444444
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25
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C42H82NO8P / BUDDY: C42H82NO8P) with delta m/z 13.979 (putative explanation: Thr->Asp substitution|Tryptophan oxidation to oxolactone|aldehyde and ketone modifications|hydroxylation difference carboxylation|proline oxidation to pyroglutamic acid|Oxidation, epoxidation; atomic difference: -2H,1O|-2H,1O|-2H,1O|-2H,1O|-2H,1O|1O,-2H) [M+H]+
nan
nan
3934.755555555556
3934.755555555556
4000.6666666666665
6477.777777777777
5044.888888888889
4964.222222222223
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3103.333333333333
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2136.222222222222
3755.1111111111113
5141.533333333334
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3809.266666666667
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15
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3844.0
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3790.444444444444
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3842.5
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283.0913
235.54
235.54
0
31
Massbank:RP031703 Guanosine
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N
1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
5774.777777777777
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7850.222222222223
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5323.333333333333
6830.733333333334
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6298.0
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5601.692307692308
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0.0
0.0
3352.0
3216.0
0.0
754.0
5166.0
0.0
3466.0
0.0
5064.0
0.0
5988.0
5946.0
3382.0
0.0
2622.0
0.0
0.0
0.0
1952.0
2870.0
0.0
0.0
0.0
5302.0
6098.0
0.0
0.0
5348.0
0.0
4042.0
2020.0
7132.0
0.0
5372.0
4908.0
0.0
3310.0
3880.0
0.0
3786.0
0.0
3430.0
4550.0
3510.0
0.0
3860.0
0.0
4800.0
5466.0
0.0
0.0
0.0
0.0
3152.0
3956.0
5588.0
1630.0
0.0
0.0
0.0
0.0
0.0
2670.0
0.0
3670.0
2294.0
2884.0
0.0
3012.0
0.0
5438.0
0.0
3504.0
0.0
3394.0
0.0
0.0
715.5584
525.06
525.06
0
10
Suspect related to (2-aminoethoxy)[2-[octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (predicted molecular formula SIRIUS: C37H65N9O5 / BUDDY: C39H74NO8P) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+
nan
nan
62130.02222222222
62130.02222222222
61008.88888888889
62764.66666666666
63802.0
61032.66666666666
60603.77777777778
66721.33333333333
65005.333333333336
60644.444444444445
58147.77777777778
61569.333333333336
62003.066666666666
63080.13333333333
61306.86666666667
55192.66666666666
65138.26666666667
66059.13333333333
59576.66666666666
63965.0
64795.25
63133.38461538462
62525.71428571428
68171.77777777778
59828.444444444445
62331.6
53575.8
65134.28571428572
50968.4
52697.0
66875.6
52190.333333333336
68454.72727272728
72516.5
59984.22222222222
62661.2
62691.454545454544
64526.66666666666
36824.0
49422.0
71674.0
46348.0
79858.0
48416.0
41148.0
75972.0
70246.0
34056.0
75664.0
68976.0
51952.0
40730.0
59720.0
74942.0
77697.0
66600.0
81122.0
54648.0
83620.0
53370.0
67676.0
79584.0
60624.0
55686.0
60560.0
35552.0
70858.0
75720.0
78514.0
66984.0
65286.0
57820.0
58220.0
61444.0
66250.0
74244.0
79582.0
56748.0
57306.0
65482.0
72996.0
48556.0
63595.333333333336
60646.0
56240.0
61354.0
68032.0
71716.0
40514.0
56676.0
59704.0
71336.0
55548.0
69570.0
55258.0
81344.0
76090.0
60422.0
36394.0
56184.0
71662.0
60212.0
68834.0
71162.0
63176.0
63500.0
61366.0
47956.0
71904.0
37606.0
55838.0
88370.0
34072.0
70726.0
39614.0
78802.0
57838.0
57640.0
75280.0
51358.0
36824.0
49422.0
71674.0
46348.0
79858.0
48416.0
41148.0
75972.0
70246.0
34056.0
75664.0
68976.0
51952.0
40730.0
59720.0
74942.0
88882.0
66242.0
81122.0
54648.0
83620.0
53370.0
67676.0
79584.0
60624.0
55686.0
60560.0
35552.0
70858.0
75720.0
78514.0
66984.0
65286.0
57820.0
53140.0
61444.0
66250.0
74244.0
79582.0
56748.0
57306.0
56336.0
65482.0
66512.0
72996.0
48556.0
71530.0
65184.0
66958.0
60646.0
56240.0
53960.0
64732.0
68032.0
57976.0
71716.0
40514.0
56676.0
59704.0
71336.0
55548.0
69570.0
55258.0
81344.0
76090.0
60422.0
36394.0
58720.0
71662.0
60212.0
68834.0
71162.0
63176.0
63500.0
61366.0
65296.0
47956.0
71904.0
37606.0
55838.0
88370.0
34072.0
53648.0
70726.0
39614.0
78802.0
57838.0
57640.0
75280.0
51358.0
260.2137
516.54
516.54
0
10
Suspect related to Aleuritic acid (predicted molecular formula SIRIUS: C18H35NO3 / BUDDY: C18H37NO4) with delta m/z 27.047 (putative explanation: Thr->Lys substitution|ethyl amino; atomic difference: 2C,5H,1N,-1O|2C,5H,1N,-1O) [M-3H2O+H]+
nan
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m1/s1 + 27.047 Da
3908.533333333333
3908.533333333333
4277.777777777777
3460.8888888888887
4950.444444444444
2858.8888888888887
5227.555555555556
2322.6666666666665
3506.6666666666665
4339.777777777777
5746.666666666667
2394.0
3724.133333333333
4478.0
3523.4666666666667
3591.6
3556.333333333333
4577.666666666667
3428.4444444444443
2929.0
4912.0
4130.615384615385
2446.5714285714284
4473.777777777777
3323.555555555556
4785.8
3907.2
4322.0
4485.2
1965.3333333333333
2645.6
2609.5
2619.2727272727275
4315.0
4058.8888888888887
5359.2
5662.727272727273
4444.888888888889
7104.0
0.0
0.0
0.0
5136.0
0.0
6834.0
0.0
5278.0
0.0
4852.0
6158.0
7712.0
6070.0
0.0
0.0
3268.0
7838.0
0.0
0.0
6428.0
0.0
5742.0
7382.0
8268.0
6582.0
9322.0
5764.0
0.0
5096.0
5274.0
0.0
6840.0
5674.0
2264.6666666666665
6656.0
0.0
8178.0
9292.0
0.0
7926.0
6028.0
6008.0
0.0
4166.666666666667
5408.0
7330.0
3419.0
6846.0
6574.0
0.0
5958.0
0.0
0.0
7396.0
6294.0
5592.0
5312.0
0.0
8370.0
6496.0
3113.0
8476.0
0.0
0.0
0.0
7860.0
0.0
6834.0
6432.0
0.0
0.0
0.0
4714.0
0.0
0.0
8364.0
6692.0
5918.0
0.0
4728.0
0.0
7104.0
0.0
0.0
0.0
5136.0
0.0
6834.0
0.0
5278.0
0.0
4852.0
6158.0
7712.0
6070.0
0.0
0.0
0.0
7996.0
0.0
0.0
6428.0
0.0
5742.0
7382.0
8268.0
6582.0
9322.0
5764.0
0.0
5096.0
5274.0
0.0
6840.0
5674.0
0.0
6656.0
0.0
8178.0
9292.0
0.0
7926.0
6794.0
6028.0
6536.0
6008.0
0.0
6476.0
0.0
7680.0
5408.0
7330.0
6024.0
6838.0
6846.0
0.0
6574.0
0.0
5958.0
0.0
0.0
7396.0
6294.0
5592.0
5312.0
0.0
8370.0
6496.0
0.0
8476.0
0.0
0.0
0.0
7860.0
0.0
6834.0
0.0
6432.0
0.0
0.0
0.0
4714.0
0.0
6226.0
0.0
8364.0
6692.0
5918.0
0.0
4728.0
0.0
84.9991
734.44
734.44
0
4
8570.31111111111
8570.31111111111
8253.333333333334
14207.111111111111
4034.222222222222
10053.555555555557
11289.333333333334
6575.555555555556
9552.888888888889
4608.888888888889
10080.444444444443
7047.777777777777
9405.866666666669
7897.066666666667
8408.0
9105.533333333333
6613.933333333333
9991.466666666667
5137.777777777777
8302.75
9300.25
6954.0
11744.0
6102.666666666667
6596.222222222223
10424.6
8110.0
16002.57142857143
11648.4
5569.333333333333
11102.8
8164.833333333333
14343.454545454546
930.6666666666666
8932.888888888889
9635.0
12492.181818181818
4785.777777777777
21922.0
0.0
20024.0
15856.0
31630.0
7594.0
2844.0
232.0
360.0
14778.0
0.0
16468.0
7072.0
12540.0
13352.0
4204.0
9611.0
9546.0
0.0
3628.0
21796.0
4488.0
146.0
7222.0
13738.0
5606.0
15660.0
6528.0
4188.0
15792.0
0.0
13778.0
4530.0
142.0
7394.666666666667
17076.0
0.0
7084.0
0.0
22922.0
3664.0
7084.0
16336.0
10524.0
4609.333333333333
10830.0
1908.0
7283.0
6946.0
13684.0
10108.0
0.0
20362.0
0.0
2140.0
2158.0
9728.0
15598.0
388.0
33666.0
2652.0
4082.0
15148.0
19018.0
4036.0
4794.0
18840.0
5978.0
5952.0
6290.0
4176.0
25414.0
3320.0
9724.0
5250.0
5898.0
9762.0
6480.0
6656.0
13736.0
0.0
2824.0
21922.0
0.0
20024.0
15856.0
31630.0
7594.0
2844.0
232.0
360.0
14778.0
0.0
16468.0
7072.0
12540.0
13352.0
4204.0
4772.0
9736.0
0.0
3628.0
21796.0
4488.0
146.0
7222.0
13738.0
5606.0
15660.0
6528.0
4188.0
15792.0
0.0
13778.0
4530.0
142.0
5914.0
17076.0
0.0
7084.0
0.0
22922.0
3664.0
4802.0
7084.0
14450.0
16336.0
10524.0
3560.0
11468.0
9356.0
10830.0
1908.0
5818.0
5536.0
6946.0
9030.0
13684.0
10108.0
0.0
20362.0
0.0
2140.0
2158.0
9728.0
15598.0
388.0
33666.0
2652.0
7988.0
15148.0
19018.0
4036.0
4794.0
18840.0
5978.0
5952.0
4450.0
6290.0
4176.0
25414.0
3320.0
9724.0
5250.0
176.0
5898.0
9762.0
6480.0
6656.0
13736.0
0.0
2824.0
797.5564
472.26
472.26
0
25
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C44H78NO8P / BUDDY: C44H78NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
1126.0666666666666
1126.0666666666666
516.2222222222222
1250.888888888889
754.8888888888889
1286.888888888889
3265.777777777778
1366.0
0.0
1739.111111111111
1080.888888888889
0.0
1813.8
774.9333333333333
789.4666666666667
604.4666666666667
1425.6666666666667
1348.0666666666666
0.0
502.0
1581.5
1648.1538461538462
0.0
1855.3333333333333
1600.0
1359.8
1855.6
0.0
0.0
1230.6666666666667
1404.4
1543.6666666666667
980.181818181818
1348.3333333333333
1067.5555555555557
1166.2
1600.7272727272727
286.22222222222223
0.0
0.0
4646.0
0.0
0.0
0.0
0.0
4472.0
0.0
4016.0
3110.0
4456.0
0.0
8850.0
7384.0
0.0
0.0
4859.0
0.0
0.0
0.0
0.0
4106.0
3656.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
8006.0
0.0
0.0
0.0
0.0
7621.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6766.0
4492.0
0.0
0.0
1161.0
0.0
0.0
0.0
0.0
0.0
5152.0
0.0
0.0
2576.0
0.0
0.0
0.0
0.0
0.0
0.0
2376.0
0.0
0.0
0.0
0.0
0.0
0.0
4646.0
0.0
0.0
0.0
0.0
4472.0
0.0
4016.0
3110.0
4456.0
0.0
8850.0
7384.0
0.0
0.0
9718.0
0.0
0.0
0.0
0.0
4106.0
3656.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
8006.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
7890.0
0.0
7352.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
6766.0
4492.0
0.0
0.0
2322.0
0.0
0.0
0.0
0.0
0.0
5152.0
0.0
0.0
0.0
2576.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
2376.0
0.0
0.0
0.0
0.0
958.9142
338.9
338.9
0
1
9055.511111111113
9055.511111111113
8067.111111111111
9650.444444444443
10332.0
10310.444444444443
9435.333333333334
8206.222222222223
6203.777777777777
8008.888888888889
13293.777777777776
7047.111111111111
11168.666666666666
10732.333333333334
5265.533333333334
10275.333333333334
7837.933333333333
9053.266666666666
8230.0
7598.25
7807.25
10186.307692307691
8051.428571428572
10842.666666666666
9415.555555555557
10926.8
9834.8
5565.714285714285
14557.2
8128.666666666667
10274.4
9800.666666666666
9094.90909090909
6446.833333333333
7939.333333333333
12314.4
9457.454545454546
5380.222222222223
18368.0
5092.0
6238.0
17210.0
11068.0
10326.0
16912.0
5436.0
18836.0
19230.0
9700.0
12240.0
4610.0
13648.0
14136.0
13308.0
12182.0
7198.0
10470.0
10954.0
5202.0
400.0
7650.0
15702.0
17818.0
11340.0
19970.0
3818.0
6890.0
9212.0
0.0
5552.0
16636.0
15462.0
9625.333333333334
13788.0
14614.0
16192.0
5528.0
13182.0
17166.0
8762.0
14316.0
16122.0
8664.0
5390.0
4754.0
12828.0
13350.0
8120.0
12360.0
10834.0
8472.0
3198.0
13744.0
2742.0
4232.0
3444.0
4958.0
5452.0
9180.0
3960.0
1268.0
4274.0
2344.0
2264.0
3004.0
7922.0
4484.0
1990.0
1582.0
8344.0
1576.0
3696.0
1884.0
1978.0
12054.0
12632.0
12162.0
14990.0
0.0
6010.0
18368.0
5092.0
6238.0
17210.0
11068.0
10326.0
16912.0
5436.0
18836.0
19230.0
9700.0
12240.0
4610.0
13648.0
14136.0
13308.0
10328.0
8948.0
10470.0
10954.0
5202.0
400.0
7650.0
15702.0
17818.0
11340.0
19970.0
3818.0
6890.0
9212.0
0.0
5552.0
16636.0
15462.0
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13788.0
14614.0
16192.0
5528.0
13182.0
17166.0
12394.0
8762.0
14036.0
14316.0
16122.0
8406.0
11336.0
5448.0
5390.0
4754.0
15750.0
12468.0
13350.0
13188.0
8120.0
12360.0
10834.0
8472.0
3198.0
13744.0
2742.0
4232.0
3444.0
4958.0
5452.0
9180.0
5022.0
1268.0
4274.0
2344.0
2264.0
3004.0
7922.0
4484.0
1836.0
1990.0
1582.0
8344.0
1576.0
3696.0
1884.0
2898.0
1978.0
12054.0
12632.0
12162.0
14990.0
0.0
6010.0
3733.5882
337.89
337.89
0
1
1598.4666666666667
1598.4666666666667
2072.0
1917.111111111111
1409.111111111111
1471.3333333333333
1082.4444444444443
1966.6666666666667
1730.0
989.1111111111112
1491.111111111111
1855.7777777777776
1865.0
1611.0
1319.4
1731.6
1482.6
1581.2
1764.6666666666667
2062.25
908.75
1983.076923076923
2065.714285714286
1560.4444444444443
1894.888888888889
1678.0
908.0
1002.0
914.0
2069.0
1206.8
1391.5
2926.3636363636365
1651.8333333333333
1578.0
1404.4
1306.909090909091
1056.888888888889
0.0
0.0
2026.0
5520.0
4034.0
0.0
0.0
3232.0
0.0
3102.0
4880.0
0.0
2230.0
0.0
2650.0
2154.0
1762.0
1291.0
3610.0
2410.0
0.0
0.0
0.0
2746.0
0.0
2338.0
0.0
2286.0
2662.0
3964.0
4052.0
2058.0
3926.0
0.0
1597.3333333333333
1878.0
5052.0
0.0
4398.0
2704.0
0.0
2878.0
1984.0
1678.0
875.3333333333334
2734.0
0.0
1292.0
0.0
2012.0
0.0
0.0
2340.0
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495.3324
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0
19
Suspect related to Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C24H50NO7P / BUDDY: C24H50NO7P) with delta m/z -264.246 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
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Suspect related to Massbank:PR310685 Soyasapogenol B base + O-HexA-Hex-Pen, O-dHex (predicted molecular formula SIRIUS: C51H84N2O18S / BUDDY: C59H80O16) with delta m/z -30.01 (putative explanation: Decarboxylation|Demethoxylation|Proline oxidation to pyrrolidinone|Ser->Gly substitution|Thr->Ala substitution; atomic difference: -1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O) [M+H]+
nan
1S/C53H86O22/c1-22-31(57)34(60)39(65)45(69-22)72-30-18-48(2,3)17-24-23-9-10-28-50(5)13-12-29(51(6,21-55)27(50)11-14-53(28,8)52(23,7)16-15-49(24,30)4)71-47-42(37(63)36(62)40(73-47)43(66)67)75-46-41(35(61)33(59)26(19-54)70-46)74-44-38(64)32(58)25(56)20-68-44/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67) - 30.010 Da
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19
Suspect related to Massbank:RP025803 1-Stearoyl-sn-glycero-3-phosphocholine|1-octadecanoyl-sn-glycero-3-phosphocholine|[(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (predicted molecular formula SIRIUS: C26H50NO7P / BUDDY: C33H45NO4) with delta m/z -4.031 (putative explanation: x2 reduction (reverse); atomic difference: -4H) [M+H]+
nan
1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 - 4.031 Da
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19
Suspect related to (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C21H46N9O4P / BUDDY: C26H49NO9) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
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275.1777777777778
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301.1333333333333
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568.1505
238.38
238.38
0
31
Suspect related to Spectral Match to Inosine from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+H]+
nan
nan
15824.333333333334
15824.333333333334
15112.222222222224
16040.222222222224
16491.11111111111
14959.777777777776
15714.222222222224
16246.444444444443
15794.222222222224
16066.444444444443
16688.0
15130.666666666666
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16311.733333333334
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15957.4
15772.266666666666
15743.333333333334
15236.888888888889
15683.5
16156.5
15356.615384615385
16187.42857142857
16412.666666666668
16514.222222222223
15431.4
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15735.714285714286
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14550.666666666666
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14516.888888888889
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18811.81818181818
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141.1152
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9
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16626.0
264.1063
58.11
58.11
0
23
L-asparagine
NC(=O)C[C@H](N)C(=O)O
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
69932.75555555556
69932.75555555556
60643.11111111111
61790.88888888889
69424.0
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64448.0
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71525.33333333333
67545.13333333333
70727.8
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73222.66666666667
68844.4
72382.8
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71912.8
65999.33333333333
66724.4
67577.83333333333
62302.0
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65312.0
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0
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11380.955555555556
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10076.0
10470.0
13352.0
9566.0
181.0735
75.96
75.96
0
23
TYROSINE
C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)N
"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"
82567.04444444444
82567.04444444444
80591.55555555556
84633.33333333333
87285.77777777778
82252.22222222222
77954.22222222222
80347.77777777778
81903.55555555556
86219.55555555556
80354.44444444444
84128.0
85857.0
79763.4
82080.73333333334
83710.73333333334
81921.13333333333
82069.26666666666
82570.88888888889
85416.5
83661.75
86711.69230769231
78570.28571428571
79672.66666666667
84719.77777777778
82792.2
79645.2
79160.0
79006.8
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78329.6
83402.5
87294.18181818182
93855.0
76807.77777777778
80528.4
78591.45454545454
79761.11111111111
81534.0
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80924.0
241.2403
538.45
538.45
0
10
Suspect related to N-Lauroyl-D-erythro-sphinganine (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [200.2]
nan
InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1 + 42.047 Da
4200.311111111111
4200.311111111111
3721.3333333333335
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197.0101
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0
10
Suspect related to 3-Hydroxydodecanoic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C11H25NO4) with delta m/z 19.012 (putative explanation: Oxidised 2H(3) labelled Methionine|Gln->Phe substitution; atomic difference: -3H,3H[2],1O|4C,1H,-1N,-1O) [M-2H2O+H]+
nan
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) + 19.012 Da
44509.11111111111
44509.11111111111
43848.444444444445
41918.88888888889
45812.0
49807.55555555556
46042.88888888889
42999.77777777778
39706.88888888889
45470.88888888889
48292.88888888889
41190.88888888889
45615.0
46808.26666666667
41104.066666666666
44420.2
43549.46666666667
45557.66666666666
42784.22222222222
47590.5
44537.25
39268.46153846154
44564.57142857143
47601.77777777778
44231.333333333336
44862.2
45483.2
47335.142857142855
51106.8
41885.66666666666
41504.8
41071.333333333336
40374.90909090909
36394.5
40595.11111111111
56608.8
57664.181818181816
39109.333333333336
43544.0
46282.0
45602.0
39600.0
36786.0
42520.0
41686.0
37192.0
34760.0
52030.0
42228.0
51016.0
61206.0
37800.0
42820.0
55870.0
42152.0
52521.0
37626.0
44298.0
39590.0
43782.0
37770.0
58446.0
55160.0
60948.0
60738.0
43870.0
43448.0
40152.0
35450.0
40236.0
44560.0
37842.0
55792.0
42736.0
59406.0
57228.0
39036.0
48852.0
66670.0
36578.0
61294.0
34686.0
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40100.0
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46833.0
57996.0
35266.0
55872.0
41232.0
56848.0
39260.0
53948.0
41650.0
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33370.0
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48146.0
38092.0
39331.0
63880.0
46206.0
44482.0
46474.0
56244.0
36344.0
37552.0
37718.0
35212.0
33776.0
41422.0
31424.0
38378.0
40742.0
54616.0
38206.0
34552.0
36786.0
31656.0
37466.0
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46282.0
45602.0
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42520.0
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37192.0
34760.0
52030.0
42228.0
51016.0
61206.0
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42820.0
55870.0
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51924.0
37626.0
44298.0
39590.0
43782.0
37770.0
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55160.0
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43870.0
43448.0
40152.0
35450.0
40236.0
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63788.0
42736.0
59406.0
57228.0
39036.0
48852.0
66670.0
50310.0
36578.0
44548.0
61294.0
34686.0
38282.0
53278.0
53118.0
40100.0
36008.0
40102.0
54388.0
57996.0
39278.0
35266.0
55872.0
41232.0
56848.0
39260.0
53948.0
41650.0
43364.0
33370.0
32482.0
48146.0
38092.0
41028.0
63880.0
46206.0
44482.0
46474.0
56244.0
36344.0
37552.0
40272.0
37718.0
35212.0
33776.0
41422.0
31424.0
38378.0
37634.0
40742.0
54616.0
38206.0
34552.0
36786.0
31656.0
37466.0
162.0526
64.27
64.27
0
15
Suspect related to Maltotriose (predicted molecular formula SIRIUS: C13H13N3O6 / BUDDY: C12H22O11) with delta m/z -162.052 (putative explanation: Glucuronidation (reverse)|Hexose (reverse); atomic difference: -6C,-10H,-5O|-6C,-10H,-5O) [M-H2O+H]+
nan
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 - 162.052 Da
69153.06666666667
69153.06666666667
74323.33333333333
68385.55555555556
70192.44444444444
68688.0
70277.77777777778
71026.44444444444
66249.11111111111
69072.22222222222
66267.55555555556
67048.22222222222
71335.8
70457.66666666667
65665.73333333334
68193.13333333333
69243.26666666666
70022.8
66610.66666666667
78412.0
68246.25
67782.61538461539
69266.57142857143
71526.0
68821.77777777778
62494.0
70108.2
70831.71428571429
70826.0
77888.33333333333
52735.6
66285.33333333333
64167.09090909091
66051.66666666667
67590.22222222222
76839.4
78842.18181818182
66754.0
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61304.0
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197.0102
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44447.2
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46381.6
43119.6
44882.4
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44770.75
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141.1151
344.28
344.28
0
23
15337.222222222224
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12602.444444444443
13816.444444444443
18733.777777777777
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15212.0
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14366.533333333333
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12473.75
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15323.42857142857
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22349.33333333333
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14738.57142857143
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12055.666666666666
16595.2
14296.833333333334
19972.18181818182
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307.0834
61.65
61.65
0
7
GLUTATHIONE REDUCED
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1"
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18349.222222222223
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16432.444444444445
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25
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C40H78N7O6P / BUDDY: C44H82NO8P) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+
nan
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25
Suspect related to (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C44H78NO8P / BUDDY: C44H78NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
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26626.0
36854.0
25424.0
22786.0
56800.0
53768.0
24662.0
56824.0
29132.0
28980.0
20070.0
28902.0
30404.0
55604.0
28468.0
59334.0
27174.0
30162.0
27884.0
50814.0
25844.0
30310.0
27332.0
30814.0
23688.0
34876.0
48150.0
45188.0
30432.0
30958.0
47850.0
27694.0
24734.0
35926.0
28630.0
58476.0
27748.0
29010.0
26528.0
25558.0
37028.0
33448.0
27864.0
30408.0
29076.0
30960.0
26442.0
28896.0
25250.0
31754.0
35844.0
25334.0
32810.0
25026.0
28736.0
28906.0
57866.0
31136.0
29880.0
24524.0
34364.0
48016.0
35754.0
29930.0
29278.0
33126.0
31358.0
33950.0
29448.0
35814.0
30692.0
33902.0
31682.0
24564.0
31480.0
26448.0
27956.0
62122.0
20394.0
50580.0
29146.0
28880.0
33728.0
29960.0
30246.0
48460.0
28914.0
309.3029
627.0
627.0
0
10
Suspect related to Erucamide (predicted molecular formula SIRIUS: C20H39NO / BUDDY: C20H39NO) with delta m/z -28.031 (putative explanation: Desethylation, didemethylation, dealkylation|Met->Cys substitution|Val->Ala substitution; atomic difference: -2C,-4H|-2C,-4H|-2C,-4H) [M+H]+
nan
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- - 28.031 Da
53781.35555555556
53781.35555555556
53083.77777777778
56712.444444444445
50003.77777777778
57018.444444444445
45934.444444444445
58359.77777777778
45848.444444444445
54288.444444444445
68614.0
47950.0
55556.53333333333
59057.0
46730.53333333333
54610.066666666666
52833.0
53901.0
50684.66666666666
51918.5
49367.25
52619.53846153846
56125.71428571428
54134.66666666666
55889.333333333336
54640.6
53047.2
61406.57142857143
58236.0
42591.0
51006.4
48799.333333333336
51110.0
44156.16666666666
46168.444444444445
71534.0
72875.45454545454
47600.22222222222
53500.0
50552.0
56022.0
81140.0
49596.0
36458.0
46984.0
43466.0
41954.0
58204.0
58798.0
50896.0
58792.0
39838.0
43854.0
72238.0
50101.0
76743.0
42412.0
41220.0
45858.0
44304.0
39730.0
77246.0
84220.0
80862.0
88498.0
32620.0
73690.0
42916.0
55678.0
52050.0
66524.0
50108.0
63652.0
53958.0
74872.0
66380.0
31434.0
47594.0
88318.0
46160.0
64702.0
49532.0
50805.333333333336
48072.0
44894.0
68035.0
75568.0
62902.0
86576.0
44420.0
69864.0
44138.0
65310.0
37744.0
40374.0
48738.0
46392.0
72236.0
39958.0
42671.0
61636.0
60576.0
53898.0
46220.0
50598.0
30484.0
28942.0
53744.0
47984.0
42888.0
35848.0
38624.0
40202.0
42498.0
61858.0
45540.0
46044.0
45202.0
37560.0
41140.0
53500.0
50552.0
56022.0
81140.0
49596.0
36458.0
46984.0
43466.0
41954.0
58204.0
58798.0
50896.0
58792.0
39838.0
43854.0
72238.0
50162.0
80666.0
42412.0
41220.0
45858.0
44304.0
39730.0
77246.0
84220.0
80862.0
88498.0
32620.0
73690.0
42916.0
55678.0
52050.0
66524.0
50108.0
71786.0
53958.0
74872.0
66380.0
31434.0
47594.0
88318.0
48662.0
46160.0
50040.0
64702.0
49532.0
46068.0
70508.0
72820.0
48072.0
44894.0
52012.0
75044.0
75568.0
61026.0
62902.0
86576.0
44420.0
69864.0
44138.0
65310.0
37744.0
40374.0
48738.0
46392.0
72236.0
39958.0
43350.0
61636.0
60576.0
53898.0
46220.0
50598.0
30484.0
28942.0
54336.0
53744.0
47984.0
42888.0
35848.0
38624.0
40202.0
41992.0
42498.0
61858.0
45540.0
46044.0
45202.0
37560.0
41140.0
267.0963
235.5
235.5
0
31
Massbank:EQ330405 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
5038.911111111112
5038.911111111112
13032.0
0.0
16154.444444444443
12166.888888888889
0.0
0.0
9035.777777777776
0.0
0.0
0.0
3909.6
11207.133333333331
0.0
3650.0666666666666
2710.733333333333
8755.933333333332
0.0
18173.75
14661.0
0.0
11617.42857142857
0.0
0.0
10950.2
0.0
0.0
21900.4
0.0
23457.6
0.0
0.0
12115.833333333334
9035.777777777776
0.0
0.0
0.0
0.0
0.0
117288.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
145390.0
109502.0
0.0
0.0
0.0
0.0
0.0
81322.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
117288.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
145390.0
109502.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
81322.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
141.1151
692.46
692.46
0
23
37542.86666666667
37542.86666666667
28171.33333333333
40620.66666666666
38386.444444444445
32290.444444444445
36423.77777777778
43692.444444444445
39160.88888888889
34175.333333333336
41076.88888888889
41430.444444444445
37410.0
37341.4
37877.2
36418.333333333336
38156.53333333333
38053.73333333333
36729.11111111111
42326.75
42391.5
31065.846153846152
40563.42857142857
36886.22222222222
34506.22222222222
35381.6
40536.2
40148.57142857143
28996.4
37767.333333333336
37224.0
32463.0
36784.36363636364
29866.0
40878.66666666666
48183.0
41349.81818181818
40443.333333333336
36626.0
34688.0
37750.0
23654.0
50146.0
37418.0
46616.0
31560.0
32234.0
31264.0
24838.0
26206.0
58158.0
27536.0
29106.0
49254.0
41988.0
43512.0
37276.0
30114.0
46018.0
20848.0
45364.0
47328.0
25242.0
56422.0
24118.0
40274.0
51272.0
29580.0
0.0
46816.0
4810.0
41014.0
45444.0
55496.0
29398.0
51140.0
30446.0
45368.0
2772.0
37344.0
41044.0
32476.0
41279.333333333336
36820.0
51646.0
34307.0
35982.0
32500.0
67242.0
35048.0
40990.0
39922.0
22798.0
28044.0
42010.0
34774.0
6356.0
54698.0
50720.0
35051.0
36550.0
38084.0
46772.0
41970.0
36080.0
33916.0
26946.0
51832.0
39222.0
39958.0
43710.0
24980.0
29196.0
26348.0
59534.0
31438.0
38064.0
32320.0
48390.0
55078.0
36626.0
34688.0
37750.0
23654.0
50146.0
37418.0
46616.0
31560.0
32234.0
31264.0
24838.0
26206.0
58158.0
27536.0
29106.0
49254.0
46292.0
45098.0
37276.0
30114.0
46018.0
20848.0
45364.0
47328.0
25242.0
56422.0
24118.0
40274.0
51272.0
29580.0
0.0
46816.0
4810.0
41014.0
62030.0
55496.0
29398.0
51140.0
30446.0
45368.0
2772.0
33340.0
37344.0
37684.0
41044.0
32476.0
41670.0
40962.0
41926.0
36820.0
51646.0
35742.0
33482.0
35982.0
35132.0
32500.0
67242.0
35048.0
40990.0
39922.0
22798.0
28044.0
42010.0
34774.0
6356.0
54698.0
50720.0
36814.0
36550.0
38084.0
46772.0
41970.0
36080.0
33916.0
26946.0
46426.0
51832.0
39222.0
39958.0
43710.0
24980.0
29196.0
33288.0
26348.0
59534.0
31438.0
38064.0
32320.0
48390.0
55078.0
521.3479
468.32
468.32
0
19
Suspect related to (2-{[3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C26H52NO7P / BUDDY: C26H52NO7P) with delta m/z 26.016 (putative explanation: Acetaldehyde +26|Ala->Pro substitution|unspecified; atomic difference: 2C,2H|2C,2H|2C,2H) [M+H]+
nan
nan
139789.04444444444
139789.04444444444
136615.77777777778
134707.33333333334
142510.88888888888
129112.22222222222
144866.0
145257.11111111112
138491.77777777778
140124.0
153832.66666666666
132372.66666666666
137736.2
143764.2
137866.73333333334
140737.8
135181.06666666668
143448.26666666666
134032.88888888888
139000.25
141524.0
129548.0
144260.57142857142
152002.88888888888
140416.44444444444
135512.2
143577.6
144843.42857142858
135971.2
129222.33333333331
128976.4
130999.5
133053.27272727274
120233.16666666669
132992.88888888888
173393.2
173252.18181818182
129546.88888888888
116728.0
126260.0
134298.0
127992.0
129838.0
118348.0
130812.0
119778.0
132494.0
129800.0
110434.0
136358.0
172796.0
129868.0
133160.0
172632.0
134189.0
171580.0
137060.0
132406.0
133328.0
133014.0
99194.0
181384.0
154528.0
176040.0
185192.0
124126.0
116030.0
137756.0
140980.0
139744.0
130876.0
114732.0
149794.66666666666
128796.0
176014.0
178254.0
101742.0
118090.0
155528.0
130178.0
178570.0
125552.0
132403.33333333334
132828.0
127878.0
152389.0
177416.0
133498.0
169740.0
133414.0
165190.0
121226.0
171162.0
134664.0
134830.0
134718.0
124966.0
173876.0
126232.0
121405.0
178174.0
129278.0
130178.0
135700.0
177446.0
131698.0
117858.0
131198.0
137206.0
134976.0
125266.0
143798.0
130740.0
132048.0
173502.0
122634.0
137634.0
134666.0
129742.0
129204.0
116728.0
126260.0
134298.0
127992.0
129838.0
118348.0
130812.0
119778.0
132494.0
129800.0
110434.0
136358.0
172796.0
129868.0
133160.0
172632.0
136158.0
164274.0
137060.0
132406.0
133328.0
133014.0
99194.0
181384.0
154528.0
176040.0
185192.0
124126.0
116030.0
137756.0
140980.0
139744.0
130876.0
114732.0
159100.0
128796.0
176014.0
178254.0
101742.0
118090.0
155528.0
116644.0
130178.0
132220.0
178570.0
125552.0
136856.0
173640.0
178886.0
132828.0
127878.0
130556.0
173052.0
177416.0
131726.0
133498.0
169740.0
133414.0
165190.0
121226.0
171162.0
134664.0
134830.0
134718.0
124966.0
173876.0
126232.0
139098.0
178174.0
129278.0
130178.0
135700.0
177446.0
131698.0
117858.0
129798.0
131198.0
137206.0
134976.0
125266.0
143798.0
130740.0
103712.0
132048.0
173502.0
122634.0
137634.0
134666.0
129742.0
129204.0
143.9745
552.18
552.18
0
34
21327.48888888889
21327.48888888889
20904.222222222223
22089.555555555555
22442.666666666668
18931.555555555555
21183.33333333333
21660.222222222223
22060.0
22384.222222222223
21446.222222222223
20172.88888888889
21947.866666666665
20255.066666666666
21779.533333333333
21370.8
22155.533333333333
20456.13333333333
22312.222222222223
21457.75
20388.0
22502.615384615383
21180.285714285717
20765.555555555555
22585.11111111111
20048.8
19862.0
21976.85714285714
18053.6
18579.666666666668
22206.0
17975.666666666668
24004.18181818182
25613.666666666668
19025.11111111111
21313.4
22730.90909090909
20575.555555555555
19394.0
15674.0
27272.0
18788.0
24132.0
17996.0
18552.0
25834.0
27858.0
18260.0
30668.0
17584.0
29262.0
14224.0
17442.0
24602.0
21769.0
21874.0
30266.0
17058.0
24020.0
17014.0
32752.0
17094.0
19862.0
26030.0
20562.0
19674.0
19400.0
18654.0
25338.0
17216.0
20046.0
21650.0
20457.33333333333
13020.0
20908.0
23556.0
26556.0
12182.0
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15836.0
18736.0
23594.0
23740.666666666668
19194.0
14728.0
21546.0
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22622.0
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16812.0
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18832.0
23032.0
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17250.0
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30430.0
15602.0
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18742.0
20180.0
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27272.0
18788.0
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18552.0
25834.0
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18260.0
30668.0
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29262.0
14224.0
17442.0
24602.0
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17058.0
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32752.0
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26030.0
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21650.0
27104.0
13020.0
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15266.0
15836.0
20428.0
18736.0
23594.0
22774.0
19002.0
18350.0
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14728.0
23452.0
23938.0
24994.0
19154.0
22622.0
23928.0
17884.0
20022.0
16812.0
21334.0
18832.0
23032.0
30156.0
23280.0
22680.0
24458.0
17012.0
17250.0
21434.0
19556.0
16072.0
21154.0
23138.0
30430.0
24996.0
15602.0
15864.0
28972.0
25652.0
20300.0
17962.0
30894.0
13358.0
18742.0
20180.0
21936.0
17894.0
25422.0
25794.0
195.0097
770.5
770.5
0
4
6211.422222222222
6211.422222222222
7429.777777777777
4354.444444444444
4198.444444444444
5589.111111111111
6526.888888888889
8595.555555555555
8722.444444444445
5160.444444444444
6223.555555555556
5313.555555555556
6375.066666666667
6086.866666666667
6172.333333333333
6689.2
5650.933333333333
6294.133333333333
6927.111111111111
6482.75
4948.25
5308.461538461538
7266.571428571428
8369.777777777777
6068.0
6501.6
6077.6
4232.571428571428
3616.0
6683.666666666667
6690.8
6455.833333333333
9666.363636363636
2642.5
8094.0
6613.0
5819.272727272727
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10
Suspect related to 2-amino-3-({[3-(hexadecanoyloxy)-2-[octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid (predicted molecular formula SIRIUS: C43H78O15 / BUDDY: C50H74O10) with delta m/z 75.021 (putative explanation: unspecified|unspecified; atomic difference: 1C,3H,2N,2O|6C,3H) [M+H]+
nan
nan
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0.0
143702.0
207204.0
144440.0
139852.0
560.0
378.0
252842.0
194.0
71618.0
39290.0
150270.0
72564.0
85022.0
85182.0
89630.0
186148.0
127674.0
281068.0
178216.0
0.0
5744.0
117668.0
97152.0
106004.0
0.0
52300.0
82568.0
3480.0
115590.0
252220.0
442.0
97431.33333333331
148800.0
88324.0
12590.0
88.0
96074.0
152060.0
104702.0
0.0
176866.0
130826.0
45064.0
75168.0
70382.0
98302.0
43228.0
52812.0
194132.0
155538.0
244.0
0.0
3714.0
169552.0
282464.0
310.0
102106.0
68350.0
42894.0
113778.0
219842.0
124006.0
15882.0
156992.0
0.0
93262.0
48870.0
0.0
153084.0
118396.0
0.0
125240.0
110252.0
89584.0
0.0
284650.0
154458.0
1314.0
103902.0
108864.0
199016.0
0.0
143702.0
207204.0
144440.0
139852.0
560.0
378.0
252842.0
194.0
71618.0
39290.0
150270.0
72564.0
85022.0
0.0
110148.0
186148.0
127674.0
281068.0
178216.0
0.0
5744.0
117668.0
97152.0
106004.0
0.0
52300.0
82568.0
3480.0
115590.0
252220.0
442.0
61860.0
148800.0
88324.0
12590.0
88.0
96074.0
152060.0
139838.0
104702.0
170364.0
0.0
176866.0
3842.0
90596.0
69112.0
45064.0
75168.0
127496.0
140764.0
98302.0
0.0
43228.0
52812.0
194132.0
155538.0
244.0
0.0
3714.0
169552.0
282464.0
310.0
102106.0
68350.0
85646.0
113778.0
219842.0
124006.0
15882.0
156992.0
0.0
93262.0
261140.0
48870.0
0.0
153084.0
118396.0
0.0
125240.0
142.0
110252.0
89584.0
0.0
284650.0
154458.0
1314.0
103902.0
759.578
502.53
502.53
0
25
Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
2032.4444444444443
2032.4444444444443
1364.6666666666667
1635.3333333333333
2129.555555555556
1814.4444444444443
1669.5555555555557
2052.6666666666665
2565.333333333333
2083.555555555556
3726.444444444444
1282.888888888889
2639.6
1133.7333333333331
2324.0
3785.733333333333
1292.2
1019.4
1856.888888888889
2357.0
1566.75
2334.4615384615386
1316.857142857143
668.4444444444445
3285.777777777778
2566.0
2904.8
708.0
1754.8
2166.6666666666665
1411.6
3202.833333333333
2944.909090909091
935.5
1426.4444444444443
3696.0
998.5454545454544
1250.2222222222222
5388.0
796.0
782.0
8676.0
208.0
770.0
8354.0
270.0
746.0
10648.0
170.0
586.0
4656.0
6676.0
460.0
1300.0
421.0
915.0
250.0
2926.0
406.0
926.0
2790.0
1228.0
5862.0
1360.0
3734.0
7420.0
386.0
560.0
240.0
762.0
404.0
2388.0
752.0
0.0
630.0
654.0
0.0
548.0
782.0
942.0
480.0
4634.0
1728.6666666666667
1440.0
796.0
499.0
634.0
360.0
10770.0
500.0
546.0
422.0
1286.0
496.0
2128.0
482.0
418.0
430.0
7262.0
1705.0
680.0
2292.0
636.0
288.0
506.0
530.0
262.0
5576.0
846.0
12638.0
3066.0
262.0
8652.0
638.0
10176.0
492.0
378.0
576.0
680.0
456.0
5388.0
796.0
782.0
8676.0
208.0
770.0
8354.0
270.0
746.0
10648.0
170.0
586.0
4656.0
6676.0
460.0
1300.0
328.0
526.0
250.0
2926.0
406.0
926.0
2790.0
1228.0
5862.0
1360.0
3734.0
7420.0
386.0
560.0
240.0
762.0
404.0
2388.0
1346.0
0.0
630.0
654.0
0.0
548.0
782.0
380.0
942.0
514.0
480.0
4634.0
556.0
530.0
1304.0
1440.0
796.0
452.0
592.0
634.0
406.0
360.0
10770.0
500.0
546.0
422.0
1286.0
496.0
2128.0
482.0
418.0
430.0
7262.0
570.0
680.0
2292.0
636.0
288.0
506.0
530.0
262.0
4178.0
5576.0
846.0
12638.0
3066.0
262.0
8652.0
2840.0
638.0
10176.0
492.0
378.0
576.0
680.0
456.0
215.1517
331.23
331.23
0
5
4450.444444444444
4450.444444444444
4926.0
3851.3333333333335
3966.6666666666665
4393.111111111111
5673.555555555556
4306.222222222223
5845.777777777777
3544.222222222222
4565.333333333333
3432.222222222222
4716.6
4297.466666666666
4337.266666666666
4596.066666666667
4350.866666666667
4404.4
4342.222222222223
5622.5
4519.5
3819.692307692308
5113.714285714285
4728.444444444444
4680.222222222223
4096.2
4358.2
3664.285714285714
3877.2
4711.666666666667
5418.8
3619.6666666666665
6109.090909090909
2200.0
5043.555555555556
6222.4
4290.727272727273
3771.1111111111113
1988.0
9490.0
5692.0
2628.0
5550.0
1758.0
3486.0
3706.0
3694.0
8558.0
2010.0
5554.0
6338.0
5810.0
3228.0
5576.0
6686.0
5062.0
7716.0
2984.0
6260.0
2904.0
0.0
9336.0
3948.0
5378.0
3954.0
4568.0
3254.0
6134.0
0.0
5742.0
6694.0
2600.0
4059.3333333333335
3538.0
4370.0
5926.0
0.0
1962.0
6208.0
4732.0
8048.0
3570.0
3932.0
9656.0
2384.0
3401.0
3896.0
3472.0
5722.0
4252.0
3538.0
2688.0
7470.0
3406.0
3852.0
6760.0
3710.0
4136.0
7586.0
1681.0
3570.0
3660.0
5144.0
3016.0
6704.0
5028.0
4020.0
3692.0
4096.0
5300.0
3974.0
7992.0
3458.0
3672.0
6214.0
5534.0
3956.0
3188.0
0.0
3268.0
1988.0
9490.0
5692.0
2628.0
5550.0
1758.0
3486.0
3706.0
3694.0
8558.0
2010.0
5554.0
6338.0
5810.0
3228.0
5576.0
6218.0
3778.0
7716.0
2984.0
6260.0
2904.0
0.0
9336.0
3948.0
5378.0
3954.0
4568.0
3254.0
6134.0
0.0
5742.0
6694.0
2600.0
3982.0
3538.0
4370.0
5926.0
0.0
1962.0
6208.0
3426.0
4732.0
7154.0
8048.0
3570.0
2706.0
4770.0
6346.0
9656.0
2384.0
4740.0
3892.0
3896.0
2910.0
3472.0
5722.0
4252.0
3538.0
2688.0
7470.0
3406.0
3852.0
6760.0
3710.0
4136.0
7586.0
3362.0
3570.0
3660.0
5144.0
3016.0
6704.0
5028.0
4020.0
4350.0
3692.0
4096.0
5300.0
3974.0
7992.0
3458.0
0.0
3672.0
6214.0
5534.0
3956.0
3188.0
0.0
3268.0
799.5713
497.78
497.78
0
68
Suspect related to Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C42H87O13 / BUDDY: C45H86NO8P) with delta m/z 40.031 (putative explanation: Gly->Pro substitution|Propionaldehyde +40|unspecified; atomic difference: 3C,4H|3C,4H|3C,4H) [M+H]+
nan
nan
781076.2
781076.2
782699.3333333334
780331.3333333334
781721.1111111111
778358.6666666666
783879.1111111111
783671.1111111111
779236.2222222222
781355.1111111111
779182.0
780328.0
780114.1333333333
782092.8
781021.6666666666
776952.6
783262.9333333333
783013.0666666667
777186.4444444445
781048.5
785990.0
782578.4615384615
783534.8571428572
785915.5555555555
778253.3333333334
780954.8
775136.8
781310.2857142857
776372.4
776944.3333333334
783015.6
777420.6666666666
777492.3636363636
785566.5
779579.3333333334
784856.0
786289.4545454546
779559.1111111111
767518.0
781816.0
790818.0
773130.0
782246.0
772736.0
776850.0
780588.0
788620.0
752468.0
782520.0
778092.0
787712.0
778612.0
781318.0
783762.0
780338.0
788939.0
780940.0
781886.0
784872.0
775956.0
787842.0
793786.0
784964.0
784528.0
788636.0
763874.0
766414.0
785384.0
784044.0
781828.0
789460.0
771598.0
779660.6666666666
776338.0
782402.0
777598.0
795302.0
782360.0
789372.0
775776.0
795638.0
779270.0
780706.0
782374.0
777232.0
791074.0
777170.0
778084.0
766032.0
779854.0
786770.0
784312.0
769876.0
791620.0
787314.0
787416.0
789460.0
787826.0
766222.0
782267.0
789090.0
780660.0
789476.0
780628.0
786364.0
785560.0
780328.0
775574.0
787052.0
745602.0
787112.0
783694.0
771632.0
777022.0
782556.0
771910.0
769482.0
786246.0
793102.0
776996.0
767518.0
781816.0
790818.0
773130.0
782246.0
772736.0
776850.0
780588.0
788620.0
752468.0
782520.0
778092.0
787712.0
778612.0
781318.0
783762.0
777072.0
788464.0
780940.0
781886.0
784872.0
775956.0
787842.0
793786.0
784964.0
784528.0
788636.0
763874.0
766414.0
785384.0
784044.0
781828.0
789460.0
771598.0
782232.0
776338.0
782402.0
777598.0
795302.0
782360.0
789372.0
769652.0
775776.0
783604.0
795638.0
779270.0
788452.0
787098.0
789414.0
782374.0
777232.0
767370.0
795702.0
777170.0
786446.0
778084.0
766032.0
779854.0
786770.0
784312.0
769876.0
791620.0
787314.0
787416.0
789460.0
787826.0
766222.0
778818.0
789090.0
780660.0
789476.0
780628.0
786364.0
785560.0
780328.0
786296.0
775574.0
787052.0
745602.0
787112.0
783694.0
771632.0
785716.0
777022.0
782556.0
771910.0
769482.0
786246.0
793102.0
776996.0
253.2404
528.8
528.8
0
10
Suspect related to Palmitelaidic acid (predicted molecular formula SIRIUS: C16H31NO / BUDDY: C16H31NO) with delta m/z -0.984 (putative explanation: Amidation|Asp->Asn substitution|Glu->Gln substitution; atomic difference: 1H,1N,-1O|1H,1N,-1O|1H,1N,-1O) [M+H]+
nan
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ - 0.984 Da
17959.82222222222
17959.82222222222
17018.88888888889
15088.888888888889
13286.222222222224
22070.666666666668
21521.33333333333
18484.88888888889
25199.555555555555
9018.666666666666
16822.444444444445
21086.666666666668
18694.13333333333
16958.533333333333
18226.8
20003.93333333333
14418.333333333334
19457.2
18402.0
19129.25
12988.0
15265.53846153846
21492.85714285714
17601.555555555555
9580.0
18152.6
28312.8
19376.85714285714
17486.0
19979.0
22250.4
16543.666666666668
26684.90909090909
4025.0
29643.777777777777
15378.8
19926.18181818182
13077.777777777776
28840.0
8766.0
23236.0
11312.0
18328.0
24476.0
10790.0
0.0
0.0
44768.0
362.0
39788.0
7130.0
25520.0
24818.0
13546.0
20158.0
29937.0
31632.0
11446.0
39372.0
21258.0
0.0
4430.0
10948.0
22022.0
6432.0
33506.0
31004.0
26162.0
20768.0
19330.0
21988.0
0.0
15231.333333333334
31308.0
33878.0
12262.0
252.0
25700.0
8414.0
10796.0
13660.0
30942.0
10359.333333333334
20350.0
2466.0
17736.0
28210.0
2812.0
31332.0
22742.0
24372.0
0.0
0.0
6082.0
24160.0
22586.0
0.0
15142.0
19842.0
14958.0
12930.0
26550.0
22850.0
19870.0
24902.0
35188.0
22828.0
21108.0
6046.0
26354.0
38144.0
26624.0
11494.0
6296.0
7360.0
5374.0
38836.0
21452.0
0.0
30542.0
28840.0
8766.0
23236.0
11312.0
18328.0
24476.0
10790.0
0.0
0.0
44768.0
362.0
39788.0
7130.0
25520.0
24818.0
13546.0
11466.0
29466.0
31632.0
11446.0
39372.0
21258.0
0.0
4430.0
10948.0
22022.0
6432.0
33506.0
31004.0
26162.0
20768.0
19330.0
21988.0
0.0
12648.0
31308.0
33878.0
12262.0
252.0
25700.0
8414.0
10334.0
10796.0
28850.0
13660.0
30942.0
6750.0
22712.0
30408.0
20350.0
2466.0
0.0
9186.0
28210.0
26286.0
2812.0
31332.0
22742.0
24372.0
0.0
0.0
6082.0
24160.0
22586.0
0.0
15142.0
19842.0
29622.0
12930.0
26550.0
22850.0
19870.0
24902.0
35188.0
22828.0
24328.0
21108.0
6046.0
26354.0
38144.0
26624.0
11494.0
294.0
6296.0
7360.0
5374.0
38836.0
21452.0
0.0
30542.0
741.5296
521.15
521.15
0
10
Suspect related to 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (predicted molecular formula SIRIUS: C41H73N3O7 / BUDDY: C39H78NO8P) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+Na]+
nan
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 + 2.016 Da
7179.422222222222
7179.422222222222
6766.666666666667
8227.333333333334
7878.666666666667
6552.888888888889
6828.222222222223
6582.0
6454.666666666667
8149.555555555556
6915.555555555556
7438.666666666667
7545.666666666667
7092.8
6899.8
6976.6
7313.0
7248.666666666667
7222.0
7399.75
7495.5
7501.076923076923
6892.0
7318.444444444444
7752.0
6921.6
6277.4
6943.714285714285
6744.4
5632.0
4877.2
5953.666666666667
7458.181818181818
10164.833333333334
6038.666666666667
8160.4
8066.181818181818
6011.777777777777
6318.0
6496.0
5840.0
5518.0
10918.0
5710.0
7178.0
9442.0
9628.0
5220.0
10912.0
6242.0
9464.0
5170.0
5554.0
8126.0
6630.0
8119.0
9262.0
4960.0
6690.0
6410.0
10850.0
8576.0
7566.0
8060.0
7916.0
4844.0
7182.0
9258.0
10672.0
6340.0
5628.0
9436.0
7159.333333333333
5168.0
7392.0
8032.0
10176.0
5524.0
8176.0
6218.0
8542.0
4312.0
5736.0
4960.0
4776.0
7587.0
8390.0
5028.0
7492.0
6716.0
7796.0
10758.0
7994.0
6092.0
5520.0
11304.0
9626.0
8672.0
6502.0
8316.0
7296.0
5486.0
4906.0
6686.0
8272.0
6274.0
7146.0
6040.0
4788.0
4782.0
5714.0
9324.0
6196.0
6672.0
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0
31
Suspect related to SUCROSE (predicted molecular formula SIRIUS: C31H38O16 / BUDDY: C37H34N2O10) with delta m/z 324.106 (putative explanation: Lactosylation; atomic difference: 12C,20H,10O) [M+Na]+
nan
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 + 324.106 Da
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2029.3333333333333
2048.0
2066.0
1542.0
4780.0
1588.0
2382.0
2866.0
2304.0
3278.0
2612.6666666666665
1886.0
2080.0
1481.0
2104.0
2984.0
1844.0
2428.0
2338.0
6864.0
1788.0
2114.0
1680.0
3224.0
5560.0
1838.0
2894.0
4319.0
1794.0
3894.0
3490.0
3214.0
1724.0
2788.0
2546.0
1712.0
2862.0
3608.0
1650.0
5122.0
1538.0
2002.0
1684.0
5170.0
2346.0
2092.0
5326.0
1888.0
2060.0
2836.0
3282.0
1976.0
3762.0
2024.0
1676.0
5212.0
7042.0
4360.0
7634.0
2526.0
2318.0
1910.0
2880.0
1632.0
6212.0
1800.0
6770.0
2558.0
2636.0
2066.0
5358.0
1480.0
1660.0
1838.0
1554.0
1990.0
2208.0
6372.0
7212.0
2106.0
3926.0
4800.0
2002.0
2048.0
2066.0
1542.0
4780.0
1588.0
2382.0
1960.0
2866.0
2680.0
2304.0
3278.0
2882.0
2126.0
1850.0
1886.0
2080.0
1784.0
1530.0
2104.0
1432.0
2984.0
1844.0
2428.0
2338.0
6864.0
1788.0
2114.0
1680.0
3224.0
5560.0
1838.0
2894.0
2094.0
1794.0
3894.0
3490.0
3214.0
1724.0
2788.0
2546.0
3172.0
1712.0
2862.0
3608.0
1650.0
5122.0
1538.0
6544.0
2002.0
1684.0
5170.0
2346.0
2092.0
5326.0
1888.0
282.2304
716.16
716.16
0
10
10466.333333333334
10466.333333333334
5903.333333333333
8502.666666666666
9915.777777777776
11239.333333333334
7171.777777777777
14777.555555555557
11864.666666666666
13578.666666666666
15390.0
6319.555555555556
14916.0
4256.8
12226.2
21725.0
6866.333333333333
2807.6666666666665
8686.666666666666
13485.0
6749.5
14584.923076923076
9095.142857142857
700.8888888888889
15862.444444444443
15136.0
12718.2
3004.5714285714284
8150.8
12351.0
9921.2
16287.5
18578.727272727272
7954.166666666667
6974.888888888889
14414.2
2914.181818181818
4807.333333333333
32068.0
2792.0
1416.0
47558.0
352.0
542.0
47372.0
238.0
140.0
72970.0
772.0
2212.0
25962.0
35862.0
320.0
4798.0
654.0
1167.0
362.0
19460.0
492.0
4196.0
34712.0
2328.0
28830.0
8792.0
19224.0
50104.0
362.0
1960.0
300.0
214.0
962.0
23356.0
719.3333333333334
416.0
246.0
302.0
264.0
1782.0
794.0
1312.0
156.0
44194.0
14965.333333333334
5318.0
1088.0
596.0
336.0
184.0
37704.0
174.0
534.0
1948.0
5568.0
282.0
9528.0
1542.0
694.0
412.0
40270.0
15748.0
130.0
19218.0
2814.0
388.0
266.0
180.0
192.0
37436.0
224.0
61012.0
16632.0
356.0
48688.0
404.0
41698.0
886.0
192.0
222.0
1454.0
118.0
32068.0
2792.0
1416.0
47558.0
352.0
542.0
47372.0
238.0
140.0
72970.0
772.0
2212.0
25962.0
35862.0
320.0
4798.0
1012.0
272.0
362.0
19460.0
492.0
4196.0
34712.0
2328.0
28830.0
8792.0
19224.0
50104.0
362.0
1960.0
300.0
214.0
962.0
23356.0
1652.0
416.0
246.0
302.0
264.0
1782.0
794.0
204.0
1312.0
296.0
156.0
44194.0
276.0
302.0
2062.0
5318.0
1088.0
136.0
192.0
336.0
1000.0
184.0
37704.0
174.0
534.0
1948.0
5568.0
282.0
9528.0
1542.0
694.0
412.0
40270.0
280.0
130.0
19218.0
2814.0
388.0
266.0
180.0
192.0
44484.0
37436.0
224.0
61012.0
16632.0
356.0
48688.0
31216.0
404.0
41698.0
886.0
192.0
222.0
1454.0
118.0
152.0835
516.83
516.83
0
13
Suspect related to Undecanedioic acid (predicted molecular formula SIRIUS: unknown / BUDDY: C9H21NO5) with delta m/z 7.009 (putative explanation: unspecified; atomic difference: unspecified) [M-3H2O+H]+
nan
InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) + 7.009 Da
53933.688888888886
53933.688888888886
62012.66666666666
52672.22222222222
46255.77777777778
63038.444444444445
50261.55555555556
51716.66666666666
62010.0
47461.11111111111
43754.444444444445
60154.0
53287.4
47023.73333333333
61489.93333333333
54449.53333333333
55855.46666666667
51496.066666666666
60716.444444444445
54976.25
54294.75
61316.769230769234
52503.71428571428
43734.66666666666
53248.0
56175.6
50563.4
46934.0
42804.8
65830.33333333333
73790.8
66783.83333333333
67946.72727272728
60166.5
69925.55555555556
18582.8
13218.0
71633.11111111111
63674.0
67594.0
76194.0
68282.0
61116.0
64496.0
66544.0
57468.0
58236.0
70550.0
58336.0
72734.0
11094.0
67032.0
65578.0
13658.0
68843.0
13123.0
64054.0
64092.0
70878.0
66898.0
61606.0
13466.0
11334.0
12768.0
12882.0
67118.0
72316.0
62184.0
61194.0
69660.0
70774.0
58244.0
31087.33333333333
70100.0
13048.0
12460.0
60730.0
64106.0
10790.0
63598.0
10692.0
72340.0
71101.33333333333
68764.0
71728.0
37949.0
13458.0
67740.0
13692.0
67810.0
14122.0
59682.0
10958.0
70234.0
67832.0
65440.0
61764.0
12386.0
69390.0
61565.0
13822.0
74572.0
73270.0
75646.0
13640.0
72108.0
73580.0
71274.0
71712.0
71216.0
69532.0
65366.0
65098.0
67858.0
73274.0
72118.0
67348.0
70306.0
60846.0
67002.0
63674.0
67594.0
76194.0
68282.0
61116.0
64496.0
66544.0
57468.0
58236.0
70550.0
58336.0
72734.0
11094.0
67032.0
65578.0
13658.0
62654.0
13786.0
64054.0
64092.0
70878.0
66898.0
61606.0
13466.0
11334.0
12768.0
12882.0
67118.0
72316.0
62184.0
61194.0
69660.0
70774.0
58244.0
12222.0
70100.0
13048.0
12460.0
60730.0
64106.0
10790.0
67342.0
63598.0
75032.0
10692.0
72340.0
72352.0
13698.0
12460.0
68764.0
71728.0
66976.0
13264.0
13458.0
62634.0
67740.0
13692.0
67810.0
14122.0
59682.0
10958.0
70234.0
67832.0
65440.0
61764.0
12386.0
69390.0
64604.0
13822.0
74572.0
73270.0
75646.0
13640.0
72108.0
73580.0
73976.0
71274.0
71712.0
71216.0
69532.0
65366.0
65098.0
58526.0
67858.0
73274.0
72118.0
67348.0
70306.0
60846.0
67002.0
112.9562
733.85
733.85
0
4
2903.6444444444446
2903.6444444444446
2881.777777777778
3485.333333333333
3633.777777777778
2812.222222222222
2343.1111111111118
2375.777777777778
2970.4444444444443
2936.8888888888887
2216.6666666666665
3380.4444444444443
3125.333333333333
2717.4
2868.2
2700.4666666666667
3123.5333333333333
2886.9333333333334
2958.8888888888887
2666.0
3054.25
3448.769230769231
2491.714285714286
2677.1111111111118
3279.555555555556
3125.6
2394.8
2549.428571428572
2502.8
2719.6666666666665
2065.6
2215.0
3393.454545454545
5574.333333333333
2386.6666666666665
2136.6
2082.0
2846.6666666666665
2670.0
2858.0
1980.0
2198.0
4660.0
2344.0
2250.0
5976.0
5928.0
2096.0
6236.0
3294.0
2110.0
1990.0
2854.0
1874.0
3031.0
2208.0
4452.0
3224.0
2042.0
2152.0
5022.0
2288.0
2100.0
1894.0
2210.0
3068.0
2634.0
5384.0
5610.0
2388.0
2652.0
5200.0
2023.3333333333333
2158.0
2790.0
2074.0
5838.0
2796.0
2176.0
2096.0
2442.0
2072.0
2189.333333333333
2110.0
3158.0
2007.0
2522.0
3006.0
1772.0
2206.0
1880.0
5482.0
2528.0
3160.0
2090.0
5344.0
5532.0
2044.0
3192.0
4249.0
2186.0
2530.0
2092.0
2122.0
2054.0
2112.0
3566.0
2404.0
2500.0
1906.0
2364.0
4836.0
2240.0
2298.0
1850.0
2320.0
2444.0
2348.0
5204.0
2218.0
2670.0
2858.0
1980.0
2198.0
4660.0
2344.0
2250.0
5976.0
5928.0
2096.0
6236.0
3294.0
2110.0
1990.0
2854.0
1874.0
4198.0
1774.0
4452.0
3224.0
2042.0
2152.0
5022.0
2288.0
2100.0
1894.0
2210.0
3068.0
2634.0
5384.0
5610.0
2388.0
2652.0
5200.0
1888.0
2158.0
2790.0
2074.0
5838.0
2796.0
2176.0
1968.0
2096.0
1864.0
2442.0
2072.0
2282.0
2214.0
2642.0
2110.0
3158.0
2222.0
1660.0
2522.0
2354.0
3006.0
1772.0
2206.0
1880.0
5482.0
2528.0
3160.0
2090.0
5344.0
5532.0
2044.0
3192.0
2470.0
2186.0
2530.0
2092.0
2122.0
2054.0
2112.0
3566.0
2064.0
2404.0
2500.0
1906.0
2364.0
4836.0
2240.0
6028.0
2298.0
1850.0
2320.0
2444.0
2348.0
5204.0
2218.0
142.9893
725.13
725.13
0
34
8649.288888888888
8649.288888888888
9073.777777777776
8646.0
8804.0
8386.0
8169.777777777777
8986.444444444445
8016.0
9343.111111111111
9195.777777777776
7872.0
8675.933333333332
8446.866666666667
8825.066666666668
9246.733333333334
8446.666666666666
8254.466666666667
9440.888888888889
7353.75
7805.0
8835.538461538461
8171.714285714285
8374.444444444445
10636.888888888889
8502.6
8565.8
8335.42857142857
10307.6
8059.0
7258.0
9770.0
7925.454545454545
7311.833333333333
8468.0
9167.0
9489.09090909091
8647.777777777777
9924.0
8800.0
6972.0
13548.0
6902.0
7110.0
10550.0
8822.0
6808.0
7080.0
7068.0
8902.0
9014.0
9412.0
7410.0
7848.0
7887.0
10275.0
6652.0
8794.0
5868.0
9052.0
8974.0
8858.0
10044.0
9512.0
10126.0
7822.0
9568.0
8022.0
8560.0
6440.0
7974.0
7376.0
8983.333333333334
9856.0
8884.0
8986.0
5984.0
7260.0
13490.0
7980.0
7392.0
8452.0
8930.666666666666
7378.0
7674.0
9164.0
8050.0
8184.0
10428.0
9522.0
7928.0
5914.0
13754.0
8006.0
11234.0
8426.0
5844.0
8340.0
10840.0
9125.0
9248.0
7700.0
8422.0
7796.0
11098.0
7834.0
7380.0
8714.0
10444.0
10906.0
8948.0
6424.0
9650.0
9666.0
10818.0
6436.0
8618.0
7692.0
6832.0
7548.0
9924.0
8800.0
6972.0
13548.0
6902.0
7110.0
10550.0
8822.0
6808.0
7080.0
7068.0
8902.0
9014.0
9412.0
7410.0
7848.0
9766.0
11050.0
6652.0
8794.0
5868.0
9052.0
8974.0
8858.0
10044.0
9512.0
10126.0
7822.0
9568.0
8022.0
8560.0
6440.0
7974.0
7376.0
10412.0
9856.0
8884.0
8986.0
5984.0
7260.0
13490.0
7756.0
7980.0
6008.0
7392.0
8452.0
7938.0
8782.0
9500.0
7378.0
7674.0
10970.0
9732.0
8050.0
8596.0
8184.0
10428.0
9522.0
7928.0
5914.0
13754.0
8006.0
11234.0
8426.0
5844.0
8340.0
10840.0
9114.0
9248.0
7700.0
8422.0
7796.0
11098.0
7834.0
7380.0
7884.0
8714.0
10444.0
10906.0
8948.0
6424.0
9650.0
9136.0
9666.0
10818.0
6436.0
8618.0
7692.0
6832.0
7548.0
315.2041
278.72
278.72
0
76
Suspect related to Massbank:AU252106 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine|1-Piperidineethanol, 4-hydroxy-2,2,6,6-tetramethyl-|1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol (predicted molecular formula SIRIUS: C16H29NO5 / BUDDY: C16H29NO5) with delta m/z 114.031 (putative explanation: Glutarylation|Water-quenched monolink of BS2-G crosslinker; atomic difference: 5C,6H,3O|5C,6H,3O) [M+H]+
nan
1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 + 114.031 Da
1945.4666666666667
1945.4666666666667
1010.8888888888888
1429.111111111111
1796.0
1966.4444444444443
1424.0
2742.8888888888887
2534.8888888888887
1989.3333333333333
3452.0
1109.111111111111
2812.133333333333
900.9333333333332
2123.333333333333
3882.0
1270.0666666666666
684.3333333333334
1324.6666666666667
2543.5
1312.25
2381.3846153846152
1892.0
338.44444444444446
2989.777777777778
3188.4
2327.6
429.7142857142857
1222.0
2305.333333333333
1906.4
2906.833333333333
3185.6363636363635
1046.6666666666667
1651.3333333333333
3314.2
713.0909090909091
809.5555555555555
4028.0
904.0
460.0
8534.0
0.0
0.0
8912.0
232.0
452.0
12352.0
0.0
790.0
5334.0
6084.0
0.0
1566.0
172.0
526.0
0.0
3820.0
0.0
1532.0
3964.0
1432.0
7844.0
2226.0
4448.0
8216.0
0.0
890.0
0.0
0.0
278.0
3112.0
285.3333333333333
0.0
296.0
0.0
0.0
240.0
492.0
892.0
0.0
8262.0
2412.0
2432.0
322.0
195.0
0.0
98.0
7474.0
150.0
0.0
500.0
1350.0
0.0
2078.0
420.0
0.0
140.0
6022.0
2162.0
0.0
2770.0
662.0
192.0
78.0
428.0
0.0
6808.0
652.0
10934.0
4254.0
0.0
6498.0
222.0
8440.0
148.0
0.0
0.0
226.0
0.0
4028.0
904.0
460.0
8534.0
0.0
0.0
8912.0
232.0
452.0
12352.0
0.0
790.0
5334.0
6084.0
0.0
1566.0
344.0
0.0
0.0
3820.0
0.0
1532.0
3964.0
1432.0
7844.0
2226.0
4448.0
8216.0
0.0
890.0
0.0
0.0
278.0
3112.0
656.0
0.0
296.0
0.0
0.0
240.0
492.0
200.0
892.0
0.0
0.0
8262.0
0.0
0.0
1052.0
2432.0
322.0
182.0
0.0
0.0
390.0
98.0
7474.0
150.0
0.0
500.0
1350.0
0.0
2078.0
420.0
0.0
140.0
6022.0
250.0
0.0
2770.0
662.0
192.0
78.0
428.0
0.0
7054.0
6808.0
652.0
10934.0
4254.0
0.0
6498.0
4074.0
222.0
8440.0
148.0
0.0
0.0
226.0
0.0
470.3716
522.62
522.62
0
10
28493.266666666663
28493.266666666663
29026.222222222223
23678.88888888889
29234.0
32019.33333333333
30659.33333333333
27355.33333333333
22832.222222222223
30444.444444444445
35172.0
24510.88888888889
33029.2
30686.2
21764.4
28446.93333333333
28053.066666666666
28979.8
23740.0
29594.25
29157.75
30253.69230769231
28497.714285714286
31665.33333333333
29295.33333333333
27413.0
29903.4
23732.285714285717
35632.0
28733.666666666668
29131.6
28647.166666666668
25292.90909090909
24302.33333333333
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352.5
352.5
0
1
9067.222222222224
9067.222222222224
10734.0
10745.555555555557
8761.555555555555
9404.222222222224
8356.0
7864.888888888889
7615.777777777777
9354.444444444443
9624.666666666666
8211.111111111111
8354.066666666668
9490.4
9357.2
9062.466666666667
8504.066666666668
9635.133333333331
10279.333333333334
8001.5
7402.75
8672.923076923076
8209.142857142857
8733.333333333334
9347.777777777776
8809.6
10400.4
10751.42857142857
10825.6
8545.333333333334
5552.0
9114.5
7359.818181818182
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8823.333333333334
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13719.272727272728
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531.4284
715.88
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0
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393.97777777777776
393.97777777777776
65.55555555555556
1238.0
963.1111111111112
97.55555555555556
85.55555555555556
114.22222222222224
128.0
192.44444444444449
64.66666666666667
990.6666666666666
362.6
486.53333333333336
332.8
689.4666666666667
355.0
137.46666666666667
947.7777777777778
83.25
348.5
173.3846153846154
118.85714285714286
76.22222222222223
158.22222222222223
1094.0
44.4
984.8571428571428
107.6
77.66666666666667
23.6
53.333333333333336
157.45454545454547
1227.0
73.33333333333333
111.0
27.272727272727277
1685.5555555555557
118.0
230.0
118.0
152.0
246.0
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89.33333333333333
186.0
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156.66666666666666
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72.0
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328.0
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2146.0
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124.0
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140.0
7968.0
0.0
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134.0
0.0
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212.0
236.0
226.0
126.0
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252.0
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72.0
510.2953
444.96
444.96
0
10
Suspect related to 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (predicted molecular formula SIRIUS: C31H44O7 / BUDDY: C31H44O7) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+
nan
InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22?,23-/m1/s1 + 18.010 Da
19622.33333333333
19622.33333333333
7668.222222222223
17715.555555555555
19590.666666666668
28202.444444444445
2577.1111111111118
17567.333333333332
33923.555555555555
12193.777777777776
41780.88888888889
15003.777777777776
17490.533333333333
21601.0
19775.466666666667
20041.733333333334
19096.066666666666
19729.2
17069.777777777777
16728.0
12914.25
15637.846153846154
22105.42857142857
13928.666666666666
24658.88888888889
28254.6
23679.2
21512.571428571428
18690.8
11465.666666666666
19198.4
16752.0
21286.545454545456
16010.833333333334
22350.88888888889
25220.4
20811.636363636364
22019.33333333333
7180.0
5642.0
6594.0
18994.0
14936.0
12532.0
16588.0
17868.0
16754.0
28432.0
24152.0
28342.0
2118.0
2532.0
2576.0
18542.0
7410.0
29460.0
28448.0
29398.0
30608.0
8962.0
7988.0
12092.0
37308.0
38724.0
36526.0
13058.0
17860.0
10876.0
8134.0
7684.0
7932.0
16796.0
23897.33333333333
20474.0
23622.0
21732.0
14348.0
28658.0
35632.0
2338.0
3302.0
20920.0
16391.333333333332
35176.0
42212.0
28500.0
16584.0
43668.0
48680.0
16656.0
15700.0
12776.0
9452.0
8484.0
7912.0
19098.0
15128.0
21512.0
22866.0
16399.0
20440.0
28956.0
24564.0
26450.0
2802.0
2020.0
2452.0
14776.0
15910.0
35586.0
30784.0
31500.0
11880.0
12422.0
43744.0
40860.0
45246.0
16340.0
15986.0
15782.0
7180.0
5642.0
6594.0
18994.0
14936.0
12532.0
16588.0
17868.0
16754.0
28432.0
24152.0
28342.0
2118.0
2532.0
2576.0
18542.0
11766.0
17320.0
28448.0
29398.0
30608.0
8962.0
7988.0
12092.0
37308.0
38724.0
36526.0
13058.0
17860.0
10876.0
8134.0
7684.0
7932.0
16796.0
19970.0
20474.0
23622.0
21732.0
14348.0
28658.0
35632.0
28636.0
2338.0
3054.0
3302.0
20920.0
18272.0
23086.0
41600.0
35176.0
42212.0
13388.0
15728.0
16584.0
41272.0
43668.0
48680.0
16656.0
15700.0
12776.0
9452.0
8484.0
7912.0
19098.0
15128.0
21512.0
22866.0
22098.0
20440.0
28956.0
24564.0
26450.0
2802.0
2020.0
2452.0
17514.0
14776.0
15910.0
35586.0
30784.0
31500.0
11880.0
10700.0
12422.0
43744.0
40860.0
45246.0
16340.0
15986.0
15782.0
279.0739
275.08
275.08
0
15
Suspect related to NCGC00384821-01_C16H18O8_Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1R,3R,4S,5R)- (predicted molecular formula SIRIUS: C13H13NO6 / BUDDY: C13H13NO6) with delta m/z -59.025 (putative explanation: nan (reverse); atomic difference: -1C,-3H,-2N,-1O) [M+H]+
nan
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 - 59.025 Da
2458.955555555556
2458.955555555556
2444.4444444444443
2695.333333333333
3154.6666666666665
2156.4444444444443
1903.3333333333333
2426.8888888888887
2973.1111111111118
2194.4444444444443
1779.111111111111
2861.777777777778
2542.6
2288.733333333333
2545.5333333333333
2319.6666666666665
2968.2
2089.0
2820.6666666666665
2389.0
2335.5
2738.4615384615386
2020.571428571429
2120.222222222222
2721.1111111111118
2619.4
2365.4
2137.1428571428573
2023.6
2147.0
2049.6
2381.5
3074.909090909091
4182.666666666667
2593.333333333333
1602.8
1556.1818181818182
2108.6666666666665
3142.0
2140.0
1828.0
1654.0
3442.0
1776.0
1818.0
5032.0
4130.0
1896.0
4200.0
1610.0
1356.0
1928.0
2064.0
4100.0
3196.0
1370.0
5472.0
2278.0
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1992.0
3596.0
1144.0
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1368.0
1248.0
2096.0
2076.0
4018.0
5062.0
2242.0
2650.0
4184.0
1615.3333333333333
2332.0
1610.0
1394.0
3638.0
2020.0
1894.0
2166.0
1220.0
1858.0
2393.333333333333
2546.0
1938.0
1652.0
1266.0
2626.0
1498.0
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3082.0
4068.0
1286.0
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1746.0
3830.0
3714.0
1406.0
1722.0
6072.0
1404.0
2476.0
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2920.0
1890.0
2118.0
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5326.0
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2282.0
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4226.0
2138.0
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2140.0
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3442.0
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5032.0
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1356.0
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2064.0
4100.0
4052.0
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5472.0
2278.0
2128.0
1992.0
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1144.0
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1368.0
1248.0
2096.0
2076.0
4018.0
5062.0
2242.0
2650.0
4184.0
1920.0
2332.0
1610.0
1394.0
3638.0
2020.0
1894.0
1794.0
2166.0
2340.0
1220.0
1858.0
3178.0
1132.0
1310.0
2546.0
1938.0
2060.0
1138.0
1266.0
2166.0
2626.0
1498.0
2330.0
3082.0
4068.0
1286.0
1904.0
1746.0
3830.0
3714.0
1406.0
1722.0
7644.0
1404.0
2476.0
1906.0
1612.0
1246.0
2920.0
1890.0
1942.0
2118.0
2032.0
1918.0
5326.0
3842.0
2282.0
4500.0
1772.0
1610.0
2316.0
1916.0
1722.0
4226.0
2138.0
197.048
796.87
796.87
0
4
14962.022222222222
14962.022222222222
15284.444444444443
17594.0
18377.777777777777
12776.888888888889
18073.777777777777
15100.444444444443
12092.666666666666
12717.555555555557
12141.111111111111
15461.555555555557
15779.2
13163.066666666668
15943.8
16822.333333333332
13673.266666666666
14390.466666666667
15760.444444444443
16728.5
17297.5
15361.384615384615
10281.42857142857
16609.555555555555
15413.777777777776
14044.0
9938.4
18975.42857142857
14890.0
13188.0
13702.4
14743.5
14194.90909090909
15186.0
12884.444444444443
18702.8
17760.545454545456
12315.555555555557
15660.0
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14250.0
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14766.0
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13790.0
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13188.0
16424.0
13806.0
26616.0
15902.0
15894.0
27252.0
14071.0
14009.0
16132.0
12376.0
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26200.0
29676.0
0.0
0.0
13048.0
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16416.0
15790.0
13202.0
12172.0
14898.0
14539.333333333334
13788.0
27742.0
24926.0
15760.0
16634.0
0.0
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25534.0
13314.0
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15210.0
14822.0
15592.0
26824.0
13758.0
12394.0
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15260.0
12832.0
15660.0
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14250.0
15212.0
14766.0
15684.0
13790.0
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13188.0
16424.0
13806.0
26616.0
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27252.0
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28018.0
16132.0
12376.0
13788.0
13974.0
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13202.0
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27758.0
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0.0
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13314.0
12890.0
0.0
0.0
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0.0
0.0
14962.0
11656.0
0.0
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26140.0
14830.0
26472.0
13332.0
14196.0
14150.0
14346.0
27744.0
11424.0
13454.0
28988.0
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10
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C41H73N7O5 / BUDDY: C45H77NO7) with delta m/z -2.032 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
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32586.0
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38335.333333333336
26316.666666666668
28319.555555555555
32539.777777777777
36778.88888888889
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29849.777777777777
32799.555555555555
41060.88888888889
30759.11111111111
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31368.266666666663
31397.533333333333
34992.2
35260.666666666664
35018.0
24346.25
16609.846153846152
26638.85714285714
40066.0
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785.5915
724.6
724.6
0
25
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C45H80N5O4P / BUDDY: C44H84NO8P) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M+H]+
nan
nan
9072.8
9072.8
11839.555555555557
272.8888888888889
15079.333333333334
12130.666666666666
14670.888888888889
11261.555555555557
100.0
11980.888888888889
13217.777777777776
174.44444444444446
10476.4
9860.8
6881.2
8859.0
8560.666666666666
9798.733333333334
6420.666666666667
11377.25
10045.5
10680.923076923076
6704.285714285715
10243.111111111111
11043.777777777776
6523.8
10182.0
6137.428571428572
11994.8
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11393.2
9928.833333333334
5403.090909090909
7844.5
7611.333333333333
12768.6
10354.90909090909
7995.777777777777
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216251.3333333333
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102034.66666666669
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142739.13333333333
217250.0
148849.8
141598.73333333334
150849.86666666667
132792.88888888888
99346.25
131150.0
146707.07692307694
160884.57142857142
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194100.66666666663
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172198.2857142857
116114.4
89782.0
153674.4
132574.33333333334
141980.72727272726
127494.16666666669
170403.11111111112
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115716.0
132744.0
174.1114
52.61
52.61
0
23
Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid
C(CC(C(=O)O)N)CN=C(N)N
1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
2988.6666666666665
2988.6666666666665
2748.4444444444443
3322.222222222222
3285.555555555556
1499.5555555555557
2294.222222222222
4256.0
3803.555555555556
3796.8888888888887
2696.4444444444443
2183.777777777778
1448.4666666666667
2427.733333333333
5089.8
2911.9333333333334
2880.5333333333333
3173.5333333333333
2709.1111111111118
1779.5
2166.0
3162.769230769231
3049.714285714286
2464.4444444444443
4436.222222222223
3420.0
2607.0
4027.714285714286
2594.0
1644.6666666666667
1758.0
3236.1666666666665
2891.6363636363635
2964.333333333333
3366.222222222222
2385.8
3658.5454545454554
4082.222222222222
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131.058
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3916.866666666667
3916.866666666667
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2722.8888888888887
3433.1111111111118
3860.6666666666665
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1944.2222222222224
4844.0
4505.777777777777
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3687.866666666667
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4728.222222222223
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3134.153846153846
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11302.066666666668
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0.0
14704.0
10398.0
11112.0
16806.0
9704.0
11176.0
8700.0
10316.0
20816.0
18406.0
8938.0
6560.0
17850.0
12810.0
13140.0
16312.0
7202.0
17956.0
8376.0
10266.0
20636.0
17020.0
21070.0
16710.0
8752.0
7142.0
10516.0
18194.0
18210.0
33406.0
13050.0
19214.0
8672.0
19828.0
13994.0
11094.0
7552.0
6984.0
15012.0
10414.0
7198.0
13604.0
11172.0
7936.0
13298.0
13816.0
8420.0
7720.0
6312.0
7970.0
7484.0
5766.0
8864.0
10124.0
8686.0
7082.0
7920.0
9596.0
10768.0
8208.0
17948.0
10646.0
6786.0
8100.0
9190.0
15918.0
8456.0
9966.0
13520.0
11990.0
16720.0
8886.0
8262.0
10694.0
9124.0
9296.0
7672.0
8840.0
5450.0
5846.0
9626.0
8008.0
7480.0
7534.0
5748.0
10692.0
11120.0
13566.0
9140.0
0.0
14704.0
10398.0
11112.0
16806.0
9704.0
131.0944
166.2
166.2
0
23
107514.93333333332
107514.93333333332
103285.11111111112
105872.22222222222
112116.88888888888
99665.77777777778
107580.44444444444
110431.77777777778
103360.44444444444
110936.44444444444
114514.22222222222
107386.0
108490.46666666666
109198.4
104855.93333333332
107471.06666666668
107476.86666666668
107596.86666666668
103491.77777777778
105324.5
109682.75
103673.84615384616
108271.42857142857
117365.55555555556
115348.0
105354.2
104888.0
103193.71428571428
106255.6
94539.33333333331
93548.0
93101.33333333331
106543.27272727272
115126.83333333331
97972.0
129788.0
128598.0
93907.77777777778
88298.0
99292.0
92704.0
107810.0
108838.0
80716.0
88132.0
120436.0
112470.0
101652.0
115548.0
103364.0
132968.0
88846.0
97094.0
121532.0
113367.0
121276.0
132960.0
93000.0
87204.0
99728.0
113800.0
127344.0
137362.0
126922.0
122276.0
96134.0
80588.0
131082.0
127214.0
96320.0
84532.0
98310.0
109764.0
93114.0
139684.0
123078.0
109630.0
99432.0
131216.0
86152.0
131472.0
95434.0
97806.0
101620.0
81372.0
111306.0
135894.0
88852.0
143848.0
91978.0
125234.0
118142.0
131616.0
103386.0
106204.0
117118.0
101038.0
121412.0
97318.0
102871.0
126852.0
88032.0
86532.0
93998.0
135626.0
103776.0
91386.0
99886.0
96446.0
100158.0
90628.0
121534.0
89340.0
95608.0
130928.0
92166.0
101062.0
98642.0
129110.0
95564.0
88298.0
99292.0
92704.0
107810.0
108838.0
80716.0
88132.0
120436.0
112470.0
101652.0
115548.0
103364.0
132968.0
88846.0
97094.0
121532.0
125830.0
120784.0
132960.0
93000.0
87204.0
99728.0
113800.0
127344.0
137362.0
126922.0
122276.0
96134.0
80588.0
131082.0
127214.0
96320.0
84532.0
98310.0
124494.0
93114.0
139684.0
123078.0
109630.0
99432.0
131216.0
77218.0
86152.0
100904.0
131472.0
95434.0
111824.0
127580.0
121768.0
101620.0
81372.0
87024.0
135400.0
135894.0
87212.0
88852.0
143848.0
91978.0
125234.0
118142.0
131616.0
103386.0
106204.0
117118.0
101038.0
121412.0
97318.0
91452.0
126852.0
88032.0
86532.0
93998.0
135626.0
103776.0
91386.0
94570.0
99886.0
96446.0
100158.0
90628.0
121534.0
89340.0
114290.0
95608.0
130928.0
92166.0
101062.0
98642.0
129110.0
95564.0
255.2559
575.26
575.26
0
10
Spectral Match to Palmitamide from NIST14
CCCCCCCCCCCCCCCC(=O)N
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
3635.933333333333
3635.933333333333
3381.1111111111118
3370.8888888888887
3874.444444444444
3602.4444444444443
3907.777777777778
3570.0
3423.777777777778
4016.6666666666665
3608.444444444444
3603.777777777778
3828.0666666666666
3512.266666666667
3567.4666666666667
3503.733333333333
3711.133333333333
3692.933333333333
3204.222222222222
4234.5
3615.5
3797.230769230769
3580.285714285714
3546.4444444444443
3878.6666666666665
3659.4
3253.2
3602.5714285714284
3179.6
3158.6666666666665
3303.2
3082.5
3622.363636363637
4902.0
3408.8888888888887
3811.6
3545.454545454545
3601.333333333333
2772.0
3196.0
3520.0
2976.0
3552.0
3368.0
3396.0
4242.0
4040.0
3282.0
7214.0
3850.0
6996.0
2824.0
2808.0
3406.0
3759.0
3173.0
4276.0
3390.0
3212.0
3078.0
4764.0
3910.0
4402.0
3446.0
5060.0
3126.0
4138.0
3514.0
4058.0
3600.0
3160.0
3880.0
3060.0
3360.0
3648.0
3152.0
6786.0
2498.0
3826.0
3138.0
3404.0
3416.0
3751.3333333333335
3398.0
2946.0
3256.0
4394.0
3084.0
3122.0
2872.0
3456.0
5710.0
3434.0
3926.0
2764.0
3546.0
3780.0
2934.0
3210.0
4890.0
3416.0
2840.0
2506.0
3398.0
3428.0
3934.0
5350.0
3368.0
3316.0
2968.0
2814.0
4318.0
3580.0
3258.0
3002.0
3786.0
3484.0
3092.0
3232.0
3294.0
2772.0
3196.0
3520.0
2976.0
3552.0
3368.0
3396.0
4242.0
4040.0
3282.0
7214.0
3850.0
6996.0
2824.0
2808.0
3406.0
4230.0
2854.0
4276.0
3390.0
3212.0
3078.0
4764.0
3910.0
4402.0
3446.0
5060.0
3126.0
4138.0
3514.0
4058.0
3600.0
3160.0
3880.0
2942.0
3360.0
3648.0
3152.0
6786.0
2498.0
3826.0
3008.0
3138.0
3288.0
3404.0
3416.0
3044.0
3230.0
3492.0
3398.0
2946.0
2944.0
3422.0
4394.0
3090.0
3084.0
3122.0
2872.0
3456.0
5710.0
3434.0
3926.0
2764.0
3546.0
3780.0
2934.0
3210.0
2980.0
3416.0
2840.0
2506.0
3398.0
3428.0
3934.0
5350.0
5266.0
3368.0
3316.0
2968.0
2814.0
4318.0
3580.0
6800.0
3258.0
3002.0
3786.0
3484.0
3092.0
3232.0
3294.0
107.5102
487.83
487.83
0
4
7448.888888888889
7448.888888888889
6899.333333333333
5947.555555555556
5059.777777777777
6923.555555555556
7997.333333333333
10205.333333333334
10478.0
6191.111111111111
7986.888888888889
6800.0
7702.2
6972.733333333334
7671.733333333334
7570.2
6900.8
7875.666666666667
6370.666666666667
7908.0
6470.75
6382.923076923077
9112.285714285714
9422.222222222224
7202.666666666667
7785.2
8171.0
6012.0
4593.6
8170.666666666667
9007.2
7748.166666666667
11513.636363636364
1517.3333333333333
9383.111111111111
8375.8
8207.818181818182
6338.222222222223
4282.0
8208.0
8734.0
7008.0
9780.0
3404.0
9344.0
0.0
0.0
11604.0
0.0
10004.0
7702.0
6912.0
8162.0
8278.0
13041.0
8314.0
12198.0
7948.0
10888.0
7464.0
0.0
9130.0
8730.0
8848.0
7858.0
8244.0
3566.0
18094.0
0.0
7984.0
8456.0
0.0
7813.333333333333
8086.0
9420.0
8030.0
0.0
3708.0
5326.0
9244.0
9456.0
9430.0
9155.333333333334
11636.0
5340.0
8227.0
9202.0
4638.0
8316.0
8620.0
7300.0
0.0
6248.0
9882.0
8300.0
10254.0
0.0
7930.0
2126.0
4118.0
8382.0
6856.0
8364.0
8600.0
8606.0
9224.0
3412.0
11056.0
9686.0
11292.0
9044.0
17180.0
7422.0
7412.0
6816.0
9250.0
8794.0
7130.0
1028.0
7218.0
4282.0
8208.0
8734.0
7008.0
9780.0
3404.0
9344.0
0.0
0.0
11604.0
0.0
10004.0
7702.0
6912.0
8162.0
8278.0
16824.0
7852.0
12198.0
7948.0
10888.0
7464.0
0.0
9130.0
8730.0
8848.0
7858.0
8244.0
3566.0
18094.0
0.0
7984.0
8456.0
0.0
7066.0
8086.0
9420.0
8030.0
0.0
3708.0
5326.0
7850.0
9244.0
9258.0
9456.0
9430.0
9794.0
8524.0
8776.0
11636.0
5340.0
7268.0
7822.0
9202.0
8632.0
4638.0
8316.0
8620.0
7300.0
0.0
6248.0
9882.0
8300.0
10254.0
0.0
7930.0
2126.0
8236.0
8382.0
6856.0
8364.0
8600.0
8606.0
9224.0
3412.0
10404.0
11056.0
9686.0
11292.0
9044.0
17180.0
7422.0
0.0
7412.0
6816.0
9250.0
8794.0
7130.0
1028.0
7218.0
834.5252
459.55
459.55
0
10
Suspect related to 2-amino-3-({[3-(hexadecanoyloxy)-2-[octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid (predicted molecular formula SIRIUS: C43H78O15 / BUDDY: C50H74O10) with delta m/z 75.021 (putative explanation: unspecified|unspecified; atomic difference: 1C,3H,2N,2O|6C,3H) [M+H]+
nan
nan
1500.022222222222
1500.022222222222
2730.8888888888887
1544.2222222222222
1666.6666666666667
1018.2222222222222
1277.111111111111
1502.2222222222222
1629.3333333333333
1237.7777777777778
1041.111111111111
1352.6666666666667
1454.0666666666666
1578.6666666666667
1467.3333333333333
1595.9333333333334
1580.0666666666666
1324.0666666666666
2255.1111111111118
1438.75
1168.5
1409.3846153846157
1198.571428571429
2080.8888888888887
1777.111111111111
1228.8
1126.4
1266.0
972.4
1149.6666666666667
1155.6
935.8333333333334
1698.909090909091
2492.1666666666665
1168.4444444444443
1466.8
1317.2727272727273
1996.2222222222224
1116.0
1018.0
1240.0
1362.0
1960.0
1286.0
1292.0
2742.0
2578.0
1356.0
1598.0
1142.0
2186.0
1144.0
1126.0
1086.0
1673.0
2010.0
2550.0
1280.0
1128.0
0.0
2006.0
1352.0
1212.0
1180.0
1106.0
1114.0
1172.0
1940.0
8848.0
1482.0
1214.0
1624.0
862.6666666666666
1082.0
2006.0
1078.0
1988.0
0.0
1060.0
1176.0
1148.0
1154.0
1428.6666666666667
1226.0
1114.0
1222.0
1528.0
1136.0
1190.0
1660.0
1358.0
2316.0
1400.0
7070.0
1190.0
2174.0
1840.0
1214.0
1032.0
1727.0
1200.0
1592.0
1150.0
1266.0
1116.0
1286.0
1190.0
1350.0
2576.0
1188.0
1288.0
1996.0
0.0
1070.0
1290.0
1112.0
0.0
1430.0
0.0
1184.0
1116.0
1018.0
1240.0
1362.0
1960.0
1286.0
1292.0
2742.0
2578.0
1356.0
1598.0
1142.0
2186.0
1144.0
1126.0
1086.0
2224.0
1126.0
2550.0
1280.0
1128.0
0.0
2006.0
1352.0
1212.0
1180.0
1106.0
1114.0
1172.0
1940.0
8848.0
1482.0
1214.0
1624.0
1356.0
1082.0
2006.0
1078.0
1988.0
0.0
1060.0
0.0
1176.0
1122.0
1148.0
1154.0
1410.0
1232.0
2894.0
1226.0
1114.0
1514.0
1300.0
1528.0
1144.0
1136.0
1190.0
1660.0
1358.0
2316.0
1400.0
7070.0
1190.0
2174.0
1840.0
1214.0
1032.0
1084.0
1200.0
1592.0
1150.0
1266.0
1116.0
1286.0
1190.0
1362.0
1350.0
2576.0
1188.0
1288.0
1996.0
0.0
2370.0
1070.0
1290.0
1112.0
0.0
1430.0
0.0
1184.0
87.0156
140.17
140.17
0
4
1553.022222222222
1553.022222222222
204.44444444444449
3907.777777777778
1062.0
735.5555555555555
152.88888888888889
1662.888888888889
1769.5555555555557
2786.4444444444443
539.1111111111111
2709.555555555556
1537.3333333333333
1134.4
1987.3333333333333
1196.5333333333333
2670.0
792.5333333333333
1085.7777777777778
792.0
2863.0
2018.0
1843.142857142857
404.44444444444446
2984.8888888888887
2052.2
798.4
373.4285714285714
412.4
1070.6666666666667
865.6
298.6666666666667
2916.7272727272725
5433.5
1037.7777777777778
723.4
179.63636363636363
837.5555555555555
0.0
826.0
842.0
0.0
9524.0
0.0
2752.0
542.0
100.0
0.0
364.0
0.0
0.0
0.0
0.0
0.0
4511.0
103.0
2034.0
156.0
4192.0
0.0
12436.0
208.0
0.0
0.0
0.0
2538.0
98.0
394.0
0.0
0.0
172.0
12934.0
0.0
2638.0
0.0
2270.0
652.0
2062.0
0.0
0.0
0.0
0.0
1358.0
0.0
3078.0
0.0
0.0
96.0
2406.0
564.0
1770.0
4580.0
0.0
0.0
0.0
0.0
10074.0
0.0
3106.0
5937.0
0.0
156.0
3372.0
666.0
0.0
768.0
494.0
2474.0
0.0
3326.0
2896.0
244.0
0.0
0.0
2350.0
0.0
0.0
0.0
11538.0
2904.0
0.0
826.0
842.0
0.0
9524.0
0.0
2752.0
542.0
100.0
0.0
364.0
0.0
0.0
0.0
0.0
0.0
8908.0
206.0
2034.0
156.0
4192.0
0.0
12436.0
208.0
0.0
0.0
0.0
2538.0
98.0
394.0
0.0
0.0
172.0
12934.0
0.0
2638.0
0.0
2270.0
652.0
2062.0
0.0
0.0
0.0
114.0
0.0
0.0
0.0
0.0
0.0
0.0
3078.0
696.0
0.0
0.0
0.0
96.0
2406.0
564.0
1770.0
4580.0
0.0
0.0
0.0
0.0
10074.0
0.0
3106.0
136.0
0.0
156.0
3372.0
666.0
0.0
768.0
494.0
3378.0
2474.0
0.0
3326.0
2896.0
244.0
0.0
11738.0
0.0
2350.0
0.0
0.0
0.0
11538.0
2904.0
1028.6135
466.8
466.8
0
27
Suspect related to Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C22H44N4O8 / BUDDY: C27H44N2O6) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2]) [M+Na]+
nan
nan
2236.6222222222223
2236.6222222222223
391.1111111111111
4755.555555555556
2555.1111111111118
3257.555555555556
603.3333333333334
2428.8888888888887
3822.0
385.3333333333333
1119.111111111111
3048.222222222222
1630.2666666666669
1792.2
3287.4
2487.733333333333
2704.2
1517.9333333333334
3318.4444444444443
1817.75
3968.25
2406.4615384615386
2804.0
730.4444444444445
1976.6666666666667
2805.6
1085.0
1565.7142857142858
4118.4
1030.3333333333333
1311.2
520.5
4347.454545454545
3387.1666666666665
1258.4444444444443
1085.4
1278.1818181818182
4112.444444444444
196.0
0.0
1558.0
306.0
7456.0
0.0
2086.0
150.0
238.0
754.0
266.0
316.0
1762.0
156.0
698.0
0.0
4303.0
1067.0
3558.0
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164.0
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362.0
410.0
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422.0
0.0
580.0
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714.0
340.0
11506.0
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324.0
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380.0
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0.0
0.0
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130.0
362.0
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554.0
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294.0
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320.0
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750.0
250.0
94.0
182.0
1904.0
910.0
390.0
370.0
15216.0
2078.0
484.2805
382.28
382.28
0
10
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C29H40O6 / BUDDY: C29H42O7) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+
nan
nan
4434.377777777778
4434.377777777778
4380.444444444444
4724.222222222223
4848.444444444444
4433.777777777777
3969.1111111111113
4442.666666666667
4507.555555555556
4439.333333333333
3983.777777777778
4614.444444444444
4337.666666666667
4255.266666666666
4710.2
4364.866666666667
4422.133333333333
4516.133333333333
4634.444444444444
4222.25
4517.25
4460.153846153846
4360.571428571428
4457.333333333333
4700.222222222223
4140.8
4053.0
4943.714285714285
4572.8
3736.3333333333335
4192.0
4104.833333333333
4789.454545454545
5054.833333333333
3997.1111111111113
4161.8
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169.0585
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46.21
0
47
5622.755555555556
5622.755555555556
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4895.333333333333
3750.8888888888887
4955.777777777777
6142.222222222223
6962.888888888889
6755.777777777777
5130.888888888889
6601.333333333333
5090.222222222223
5318.2
5411.6
6138.466666666666
5906.8
5533.133333333333
5428.333333333333
5278.444444444444
5841.75
6191.5
5425.538461538462
6968.571428571428
5796.444444444444
5531.333333333333
5357.6
5321.8
4888.571428571428
2358.0
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6431.111111111111
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283.3237
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13143.91111111111
13143.91111111111
5168.222222222223
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13571.111111111111
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10056.444444444443
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12855.555555555557
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14968.533333333333
11369.0
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13366.866666666669
13026.466666666667
15175.777777777776
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0.0
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6862.0
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0.0
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4752.0
10066.0
64192.0
7758.0
4552.0
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0.0
20934.0
519.3322
362.39
362.39
0
19
Suspect related to Spectral Match to 1-Octadecyl-2-acetyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C26H50NO7P / BUDDY: C29H41N7O2) with delta m/z -32.062 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
13878.288888888888
13878.288888888888
12709.333333333334
14320.666666666666
15392.222222222224
13866.0
14704.444444444443
11658.0
13272.888888888889
13558.0
14604.888888888889
14696.444444444443
14400.8
15219.066666666668
12015.0
13794.733333333334
13693.266666666666
14146.866666666669
13683.333333333334
14370.0
15511.5
13577.076923076924
12952.0
13856.0
13561.111111111111
13185.4
13546.2
15086.857142857143
13990.0
12096.666666666666
13434.8
11292.5
14086.727272727272
15778.0
11119.111111111111
16851.8
16677.272727272728
11944.666666666666
11988.0
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15033.333333333334
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352.01
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1
3696.711111111111
3696.711111111111
2982.6666666666665
4447.333333333333
4208.444444444444
3575.1111111111118
3067.1111111111118
3905.555555555556
3969.3333333333335
3336.8888888888887
4226.0
3248.6666666666665
3293.4666666666667
3955.866666666667
3840.8
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3587.8
3785.4666666666662
3371.777777777778
3154.25
3109.75
3707.692307692308
3888.285714285714
3921.1111111111113
3834.8888888888887
3778.0
3874.6
4356.857142857143
3526.4
3163.6666666666665
3784.4
3751.1666666666665
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227.2247
523.95
523.95
0
10
Suspect related to N-Lauroyl-D-erythro-sphinganine (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H) [200.2]
nan
InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1 + 28.031 Da
311168.2
311168.2
113573.55555555556
513194.8888888889
291411.1111111111
231716.88888888888
163997.33333333334
389727.1111111111
393778.2222222223
234361.3333333333
289890.22222222225
490031.3333333333
317625.13333333336
266153.73333333334
349725.73333333334
295303.4666666667
390844.8666666666
247356.26666666663
364006.2222222223
317305.75
379320.5
267999.53846153844
350403.71428571426
166759.55555555556
356292.44444444444
328988.4
270886.6
359004.8571428572
184609.6
321387.6666666667
237472.8
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495.3326
473.28
473.28
0
19
Suspect related to Spectral Match to 1-Myristoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C23H50N3O6P / BUDDY: C30H45N3O3) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O) [M+H]+
nan
nan
3578.0222222222224
3578.0222222222224
2909.555555555556
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3719.777777777778
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3476.4444444444443
3874.4
3603.4666666666662
3256.2
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3538.866666666667
3497.555555555556
4004.5
3563.25
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3565.714285714286
3489.333333333333
4202.888888888889
3275.4
3052.2
3470.8571428571427
3106.4
2193.6666666666665
2588.8
2400.1666666666665
4212.0
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83.9522
159.44
159.44
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4
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6177.333333333333
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-1
Suspect related to 3-Ketocholesterol (predicted molecular formula SIRIUS: C23H48N4O2 / BUDDY: C23H48N4O2) with delta m/z 28.04 (putative explanation: Gln->Arg substitution; atomic difference: 1C,4H,2N,-1O) [M+H]+
nan
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 + 28.040 Da
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-1
Suspect related to 2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate (predicted molecular formula SIRIUS: C26H40N2O9 / BUDDY: C24H45O10P) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O) [M-H2O+H]+
nan
nan
4101.222222222223
4101.222222222223
4315.111111111111
5458.666666666667
2664.222222222222
5837.333333333333
3116.8888888888887
4110.666666666667
4757.333333333333
3300.8888888888887
4574.444444444444
2876.6666666666665
4426.466666666666
3774.133333333333
4103.066666666667
4865.133333333333
3424.866666666667
4013.6666666666665
4983.777777777777
5624.75
2241.25
3248.769230769231
5117.714285714285
3340.6666666666665
2513.777777777778
5738.8
4114.0
4578.857142857143
5237.6
4225.333333333333
5926.8
4654.5
6789.818181818182
77.83333333333333
5262.222222222223
3835.2
4493.272727272727
2369.1111111111118
8404.0
5504.0
2946.0
6326.0
6878.0
8964.0
3974.0
0.0
0.0
13442.0
0.0
9086.0
3076.0
3382.0
3394.0
4040.0
2404.0
5236.0
1962.0
5352.0
8382.0
3962.0
0.0
2564.0
7366.0
3398.0
5734.0
2832.0
3440.0
2686.0
0.0
8676.0
5888.0
0.0
6024.0
8154.0
4352.0
3436.0
0.0
3594.0
2186.0
4040.0
2218.0
6660.0
5238.0
2908.0
2752.0
3496.0
3858.0
2584.0
4034.0
3428.0
3566.0
0.0
3040.0
1302.0
3076.0
6586.0
0.0
3948.0
2802.0
1642.0
6130.0
8714.0
7338.0
1878.0
3216.0
2232.0
3670.0
4732.0
1600.0
8698.0
5072.0
934.0
3440.0
7696.0
1360.0
9866.0
3072.0
5708.0
0.0
4230.0
8404.0
5504.0
2946.0
6326.0
6878.0
8964.0
3974.0
0.0
0.0
13442.0
0.0
9086.0
3076.0
3382.0
3394.0
4040.0
1984.0
3716.0
1962.0
5352.0
8382.0
3962.0
0.0
2564.0
7366.0
3398.0
5734.0
2832.0
3440.0
2686.0
0.0
8676.0
5888.0
0.0
8272.0
8154.0
4352.0
3436.0
0.0
3594.0
2186.0
6298.0
4040.0
2824.0
2218.0
6660.0
1294.0
3502.0
6756.0
2908.0
2752.0
4952.0
3236.0
3858.0
3756.0
2584.0
4034.0
3428.0
3566.0
0.0
3040.0
1302.0
3076.0
6586.0
0.0
3948.0
2802.0
3284.0
6130.0
8714.0
7338.0
1878.0
3216.0
2232.0
3670.0
9468.0
4732.0
1600.0
8698.0
5072.0
934.0
3440.0
0.0
7696.0
1360.0
9866.0
3072.0
5708.0
0.0
4230.0
755.5459
499.56
499.56
0
-1
Suspect related to (2-{[3-[hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium (predicted molecular formula SIRIUS: C42H78NO8P / BUDDY: C42H78NO8P) with delta m/z 9.948 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
nan
5796.822222222222
5796.822222222222
5576.0
6065.333333333333
5407.777777777777
4488.666666666667
5712.888888888889
7418.0
5531.777777777777
6277.777777777777
6282.222222222223
5207.777777777777
5394.0
5965.533333333334
6030.933333333333
5953.866666666667
5559.0
5877.6
5441.333333333333
5288.0
5366.0
5967.2307692307695
6662.857142857143
5808.666666666667
7244.444444444444
5138.6
5457.6
5693.714285714285
5695.6
4833.0
4348.4
5406.833333333333
5796.545454545455
5617.0
5509.777777777777
7012.2
6884.545454545455
5667.555555555556
4458.0
4854.0
4354.0
4726.0
6066.0
4426.0
3930.0
5624.0
4998.0
4252.0
4280.0
3558.0
6452.0
5098.0
4868.0
6604.0
5782.0
7171.0
4824.0
4652.0
4668.0
5058.0
5482.0
6948.0
6408.0
7642.0
7634.0
5208.0
4466.0
5288.0
4850.0
5458.0
6168.0
5980.0
6500.0
5144.0
6512.0
6006.0
5536.0
4144.0
6322.0
4848.0
7012.0
7722.0
6504.0
5934.0
5608.0
6377.0
6678.0
6102.0
7828.0
5394.0
5892.0
4752.0
9128.0
5220.0
5694.0
6578.0
7028.0
7834.0
5854.0
5996.0
5420.0
4752.0
4462.0
4480.0
6558.0
5986.0
5390.0
7406.0
8116.0
7204.0
5026.0
6162.0
6688.0
6186.0
8610.0
0.0
5682.0
5792.0
5510.0
4568.0
4458.0
4854.0
4354.0
4726.0
6066.0
4426.0
3930.0
5624.0
4998.0
4252.0
4280.0
3558.0
6452.0
5098.0
4868.0
6604.0
6360.0
8634.0
4824.0
4652.0
4668.0
5058.0
5482.0
6948.0
6408.0
7642.0
7634.0
5208.0
4466.0
5288.0
4850.0
5458.0
6168.0
5980.0
6806.0
5144.0
6512.0
6006.0
5536.0
4144.0
6322.0
4148.0
4848.0
5204.0
7012.0
7722.0
5772.0
8546.0
5708.0
5934.0
5608.0
6138.0
6120.0
6678.0
6634.0
6102.0
7828.0
5394.0
5892.0
4752.0
9128.0
5220.0
5694.0
6578.0
7028.0
7834.0
5854.0
4790.0
5420.0
4752.0
4462.0
4480.0
6558.0
5986.0
5390.0
7602.0
7406.0
8116.0
7204.0
5026.0
6162.0
6688.0
7202.0
6186.0
8610.0
0.0
5682.0
5792.0
5510.0
4568.0
146.1053
48.4
48.4
0
-1
764.9777777777778
764.9777777777778
61.55555555555556
1661.7777777777778
1735.3333333333333
859.7777777777778
231.33333333333331
206.44444444444449
656.6666666666666
1233.111111111111
150.0
853.7777777777778
980.2
758.8666666666667
555.8666666666667
540.4
1079.2
675.3333333333334
150.22222222222223
686.5
768.5
1674.3076923076924
277.1428571428572
426.22222222222223
1588.2222222222222
973.6
107.2
458.8571428571428
384.4
454.0
81.2
272.8333333333333
593.6363636363636
3825.3333333333335
204.88888888888889
122.8
178.9090909090909
338.6666666666667
0.0
0.0
0.0
1156.0
0.0
1360.0
0.0
6188.0
4412.0
0.0
5008.0
0.0
0.0
372.0
0.0
0.0
481.0
0.0
428.0
1242.0
672.0
782.0
4552.0
618.0
0.0
0.0
146.0
0.0
1276.0
232.0
0.0
430.0
0.0
6470.0
304.6666666666667
0.0
350.0
0.0
3898.0
0.0
562.0
1330.0
124.0
0.0
298.6666666666667
1158.0
0.0
156.0
298.0
0.0
0.0
0.0
0.0
6024.0
0.0
124.0
0.0
1472.0
3834.0
0.0
260.0
2223.0
510.0
1426.0
0.0
492.0
0.0
256.0
0.0
0.0
0.0
1338.0
0.0
1072.0
402.0
0.0
486.0
406.0
0.0
0.0
0.0
152.0
0.0
0.0
0.0
1156.0
0.0
1360.0
0.0
6188.0
4412.0
0.0
5008.0
0.0
0.0
372.0
0.0
0.0
962.0
0.0
428.0
1242.0
672.0
782.0
4552.0
618.0
0.0
0.0
146.0
0.0
1276.0
232.0
0.0
430.0
0.0
6470.0
664.0
0.0
350.0
0.0
3898.0
0.0
562.0
250.0
1330.0
0.0
124.0
0.0
896.0
0.0
0.0
1158.0
0.0
0.0
0.0
298.0
312.0
0.0
0.0
0.0
0.0
6024.0
0.0
124.0
0.0
1472.0
3834.0
0.0
260.0
0.0
510.0
1426.0
0.0
492.0
0.0
256.0
0.0
0.0
0.0
0.0
1338.0
0.0
1072.0
402.0
4446.0
0.0
486.0
406.0
0.0
0.0
0.0
152.0
1731.6141
6.28
6.28
0
-1
13929.444444444443
13929.444444444443
11209.333333333334
13055.333333333334
13622.666666666666
14811.777777777776
15943.777777777776
15372.0
15131.555555555557
13694.222222222224
14278.0
12175.777777777776
13848.0
14191.533333333333
13748.8
14122.266666666666
13771.2
13894.866666666669
13506.222222222224
13657.5
14136.0
13853.846153846154
14762.0
13456.666666666666
13519.333333333334
13851.4
14195.2
14723.142857142857
12820.0
13046.0
13386.8
13805.166666666666
14031.454545454546
12858.833333333334
13332.444444444443
15130.0
15058.727272727272
14787.555555555557
12198.0
11318.0
10826.0
16132.0
13654.0
11038.0
13402.0
14006.0
12912.0
13704.0
13834.0
13248.0
14472.0
17104.0
13644.0
15156.0
14809.0
17387.0
15082.0
15556.0
14036.0
12312.0
12340.0
14334.0
16590.0
15384.0
14060.0
10612.0
14584.0
11552.0
12666.0
10788.0
12236.0
11766.0
15674.666666666666
11770.0
15090.0
14020.0
11550.0
14662.0
14720.0
16378.0
15472.0
14262.0
14945.333333333334
14428.0
16044.0
15195.0
14864.0
14936.0
15626.0
12758.0
12348.0
11610.0
11482.0
9808.0
9562.0
12898.0
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13830.0
13658.0
13528.0
13638.0
16336.0
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17742.0
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14768.0
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12340.0
11238.0
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13936.0
13012.0
12338.0
10768.0
12198.0
11318.0
10826.0
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13654.0
11038.0
13402.0
14006.0
12912.0
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13834.0
13248.0
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13964.0
18386.0
15082.0
15556.0
14036.0
12312.0
12340.0
14334.0
16590.0
15384.0
14060.0
10612.0
14584.0
11552.0
12666.0
10788.0
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11766.0
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11770.0
15090.0
14020.0
11550.0
14662.0
14720.0
14682.0
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15654.0
15472.0
14262.0
13664.0
18004.0
16388.0
14428.0
16044.0
14632.0
15966.0
14864.0
14424.0
14936.0
15626.0
12758.0
12348.0
11610.0
11482.0
9808.0
9562.0
12898.0
12072.0
13830.0
13658.0
14328.0
13638.0
16336.0
13884.0
18236.0
17742.0
15638.0
17390.0
16540.0
13604.0
14768.0
14344.0
13822.0
16484.0
13732.0
12728.0
12340.0
11238.0
12308.0
13936.0
13012.0
12338.0
10768.0
346.1413
297.66
297.66
0
-1
GA8 CollisionEnergy:102040
C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O
"InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1"
1008.1777777777778
1008.1777777777778
1787.111111111111
1664.0
2675.1111111111118
309.3333333333333
449.1111111111111
327.55555555555554
434.44444444444446
499.77777777777777
285.77777777777777
1649.5555555555557
1160.0666666666666
696.2
1168.2666666666669
748.5333333333333
1628.5333333333333
647.4666666666667
1775.5555555555557
390.75
1862.25
2342.769230769231
384.57142857142856
219.11111111111111
1560.2222222222222
274.6
217.0
379.1428571428572
344.8
312.6666666666667
358.8
361.3333333333333
383.09090909090907
5406.666666666667
377.55555555555554
270.0
284.3636363636364
298.44444444444446
272.0
514.0
326.0
324.0
464.0
232.0
448.0
10920.0
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404.0
188.0
300.0
782.0
322.0
236.0
270.0
533.0
418.0
370.0
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2448.0
0.0
314.0
528.0
364.0
0.0
594.0
172.0
13094.0
466.0
160.0
0.0
138.66666666666666
268.0
0.0
176.0
122.0
310.0
422.0
342.0
294.0
272.0
466.0
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370.0
326.0
130.0
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122.0
376.0
546.0
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488.0
306.0
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216.0
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234.0
288.0
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314.0
528.0
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288.0
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300.0
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757.8133
6.65
6.65
0
-1
2687.4444444444443
2687.4444444444443
2386.6666666666665
3951.3333333333335
3113.777777777778
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1770.2222222222222
2322.0
3044.4444444444443
2815.555555555556
1957.3333333333333
3140.222222222222
2687.333333333333
2681.733333333333
2693.266666666667
2541.6
2808.6
2712.133333333333
2884.8888888888887
2600.25
2663.0
3349.076923076923
2601.714285714286
2597.1111111111118
3023.333333333333
2643.6
1910.6
2274.8571428571427
2132.0
1690.0
1842.8
1892.1666666666667
3786.363636363637
5396.166666666667
1970.0
2107.0
2320.7272727272725
2046.4444444444443
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1908.0
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2132.6666666666665
2222.0
2480.0
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2244.0
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2136.6666666666665
2178.0
1990.0
2268.0
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1934.0
2642.0
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3276.0
2106.0
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1776.0
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2554.0
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1790.0
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1748.0
1510.0
1208.0
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2006.0
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1554.0
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2222.0
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1990.0
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1934.0
2642.0
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430.3451
717.77
717.77
0
-1
Suspect related to Vitamin K1 (predicted molecular formula SIRIUS: C28H46O3 / BUDDY: C28H46O3) with delta m/z -20.006 (putative explanation: Defluorination adjacent to O; atomic difference: -1H,-1F) [M+H]+
nan
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ - 20.006 Da
16077.022222222222
16077.022222222222
28128.88888888889
12700.666666666666
10338.444444444443
22458.444444444445
24561.555555555555
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9820.0
9372.0
202.1426
59.1
59.1
0
-1
N,N-dimethylarginine
CN(C)C(N)=NCCC[C@H](N)C(=O)O
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
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489.1687
58.81
58.81
0
-1
2529.955555555556
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NCGC00347650-02_C17H14O6_6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR,12aR)-
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Suspect related to Spectral Match to Monoelaidin from NIST14 (predicted molecular formula SIRIUS: C18H32O4 / BUDDY: C18H34O5) with delta m/z -26.052 (putative explanation: Leu/Ile->Ser substitution; atomic difference: -3C,-6H,1O) [M-H2O+H]+
nan
nan
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0.0
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347.0627
60.04
60.04
0
-1
116569.2
116569.2
107009.77777777778
113534.66666666669
97058.88888888888
109024.22222222222
142282.66666666666
98370.22222222222
136712.0
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134236.44444444444
122583.11111111112
123927.2
117673.66666666669
108106.73333333334
117849.8
116064.86666666668
115792.93333333332
108119.33333333331
118278.25
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108913.84615384616
115205.42857142857
116281.77777777778
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124505.71428571428
109800.8
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105863.0
114184.72727272728
98305.16666666669
123406.0
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127639.63636363635
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118648.66666666669
114796.0
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91205.33333333331
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136486.0
139626.0
115558.0
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187.0629
263.69
263.69
0
-1
Spectral Match to L-Tryptophan from NIST14
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
2719.6666666666665
2719.6666666666665
2679.555555555556
2352.8888888888887
3158.0
2925.777777777778
2606.4444444444443
2661.555555555556
2819.333333333333
2860.6666666666665
2801.555555555556
2330.8888888888887
2868.4
2683.733333333333
2606.866666666667
2638.133333333333
2710.0
2810.866666666667
2651.555555555556
2596.5
2389.0
2835.3846153846152
2840.8571428571427
2984.222222222222
2975.777777777778
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2935.6
2471.6666666666665
2523.2
2606.333333333333
2825.454545454545
3097.1666666666665
2291.1111111111118
2922.4
2839.090909090909
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3638.0
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106.9593
723.46
723.46
0
-1
7726.622222222222
7726.622222222222
7043.111111111111
9910.888888888889
11461.777777777776
7137.555555555556
6228.888888888889
5670.666666666667
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8150.666666666667
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7403.333333333333
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8616.133333333333
7637.533333333334
6444.444444444444
7646.5
10137.25
10437.23076923077
5449.142857142857
5959.333333333333
9230.444444444443
8074.8
5982.4
6288.285714285715
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5570.333333333333
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5328.166666666667
6442.727272727273
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627.8526
7.07
7.07
0
-1
6012.422222222222
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4713.333333333333
5561.333333333333
6803.333333333333
3979.1111111111113
6817.111111111111
7150.666666666667
4774.444444444444
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8880.0
4341.555555555556
5956.4
6834.066666666667
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4529.111111111111
6544.75
5429.25
4465.076923076923
6755.142857142857
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5422.6
6525.2
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4026.6666666666665
3729.6
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3859.090909090909
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4041.3333333333335
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514.3839
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-1
67202.11111111111
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2420.6666666666665
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2429.155555555556
1514.888888888889
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2265.555555555556
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2547.4666666666667
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2162.75
2478.769230769231
2413.1428571428573
1564.6666666666667
2814.8888888888887
2870.8
1979.4
2882.285714285714
1894.0
2504.333333333333
2606.8
1686.3333333333333
3557.818181818182
2725.0
2456.222222222222
1949.2
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3360.6666666666665
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987.5555555555557
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763.6666666666666
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2002.2
2002.2
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2003.2
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2444.909090909091
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593.8181818181819
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0
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188.0
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415.357
552.58
552.58
0
-1
"Candidate Monohydroxylated bile acid (delta mass 39.0119; sirius atomic difference: 2C, 1H, 1N; buddy atomic difference: 2C, 1H, 1N)"
nan
nan
14104.888888888889
14104.888888888889
19142.666666666668
807.3333333333334
21857.11111111111
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606.2834
581.71
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0
-1
Suspect related to Pheophorbide a (predicted molecular formula SIRIUS: C35H42O9 / BUDDY: C37H38N2O6) with delta m/z 14.002 (putative explanation: unspecified; atomic difference: 1N) [M+H]+
nan
nan
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CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
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Suspect related to N-Acetyl-D-galactosamine (predicted molecular formula SIRIUS: C11H21NO9 / BUDDY: C11H21NO9) with delta m/z 90.031 (putative explanation: unspecified; atomic difference: unspecified) [M-2H2O+H]+
nan
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 + 90.031 Da
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260.124
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0
-1
Suspect related to Gln-Ile (predicted molecular formula SIRIUS: C11H20N2O5 / BUDDY: C11H20N2O5) with delta m/z 0.984 (putative explanation: Asn->Asp substitution|Deamidation|Gln->Glu substitution|Amide hydroxylation; atomic difference: -1H,-1N,1O|-1H,-1N,1O|-1H,-1N,1O|1O,-1N,-1H) [M+H]+
nan
InChI=1S/C11H21N3O4/c1-3-6(2)9(11(17)18)14-10(16)7(12)4-5-8(13)15/h6-7,9H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1 + 0.984 Da
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4862.0
4066.0
4390.0
3882.0
3492.0
3600.0
4266.0
3502.0
3490.0
3202.0
4262.0
2868.0
3424.0
3480.0
2140.0
2260.0
3684.0
3758.0
5230.0
2984.0
3752.0
4306.0
2818.0
4436.0
3488.0
3584.0
3858.0
4024.0
2304.0
3864.0
3696.0
146.0
3062.0
2792.0
3872.0
3620.0
4218.0
2584.0
2912.0
3342.0
3738.0
3494.0
2404.0
3422.0
3550.0
4062.0
3774.0
3324.0
4198.0
3492.0
3464.0
3586.0
4892.0
2192.0
3646.0
2992.0
3866.0
3900.0
3868.0
4392.0
5116.0
3374.0
4274.0
0.0
4090.0
2098.0
2434.0
3642.0
3052.0
3690.0
3584.0
3060.0
5316.0
4684.0
3322.0
3692.0
2992.0
3230.0
2472.0
4386.0
4142.0
3624.0
3706.0
3450.0
3332.0
4978.0
3464.0
3226.0
4862.0
4066.0
4390.0
3882.0
3492.0
3600.0
4266.0
3502.0
3490.0
3202.0
4262.0
2868.0
4202.0
3480.0
2140.0
2260.0
3684.0
3758.0
5230.0
2984.0
2220.0
3752.0
4306.0
2818.0
4436.0
3488.0
3584.0
2646.0
3858.0
4024.0
2304.0
3864.0
3696.0
146.0
3062.0
536.5278
573.95
573.95
0
-1
Suspect related to Spectral Match to 9-Octadecenamide, (Z)- from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [2M+H]+
nan
nan
6773.933333333333
6773.933333333333
6276.888888888889
10702.222222222224
7096.888888888889
7129.111111111111
4132.444444444444
5783.777777777777
10337.111111111111
5204.666666666667
1963.3333333333333
9112.888888888889
7725.466666666666
5017.466666666666
7578.866666666667
5771.933333333333
8605.533333333333
5944.333333333333
7756.0
6555.75
9190.0
10376.615384615385
6234.571428571428
3746.0
9483.111111111111
5645.2
2269.0
5306.0
618.4
3214.6666666666665
9774.8
2249.1666666666665
15724.90909090909
19379.83333333333
4365.555555555556
795.2
728.3636363636364
5624.888888888889
484.0
2476.0
12488.0
2678.0
19606.0
382.0
2668.0
22406.0
13546.0
10924.0
15982.0
3224.0
928.0
2134.0
2650.0
784.0
18779.0
816.0
17324.0
3050.0
14980.0
2128.0
21870.0
654.0
518.0
892.0
580.0
4022.0
11188.0
19524.0
19338.0
4220.0
10514.0
21268.0
758.0
4916.0
398.0
992.0
14372.0
1082.0
650.0
2906.0
714.0
2486.0
6544.0
4564.0
4892.0
1678.0
468.0
5056.0
1312.0
4650.0
764.0
15462.0
494.0
3508.0
2970.0
16362.0
29130.0
1042.0
6860.0
8467.0
574.0
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15986.0
3762.0
572.0
3492.0
6712.0
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4468.0
18182.0
4944.0
24666.0
2032.0
2050.0
1026.0
830.0
4686.0
2582.0
19640.0
4184.0
484.0
2476.0
12488.0
2678.0
19606.0
382.0
2668.0
22406.0
13546.0
10924.0
15982.0
3224.0
928.0
2134.0
2650.0
784.0
20474.0
1200.0
17324.0
3050.0
14980.0
2128.0
21870.0
654.0
518.0
892.0
580.0
4022.0
11188.0
19524.0
19338.0
4220.0
10514.0
21268.0
936.0
4916.0
398.0
992.0
14372.0
1082.0
650.0
746.0
2906.0
17084.0
714.0
2486.0
4178.0
592.0
432.0
4564.0
4892.0
2176.0
586.0
468.0
2770.0
5056.0
1312.0
4650.0
764.0
15462.0
494.0
3508.0
2970.0
16362.0
29130.0
1042.0
6860.0
2056.0
574.0
11806.0
15986.0
3762.0
572.0
3492.0
6712.0
13278.0
4594.0
4468.0
18182.0
4944.0
24666.0
2032.0
14878.0
2050.0
1026.0
830.0
4686.0
2582.0
19640.0
4184.0
519.3324
724.4
724.4
0
-1
Suspect related to Spectral Match to Lyso-PC(16:0) from NIST14 (predicted molecular formula SIRIUS: C21H46N9O4P / BUDDY: C26H49NO9) with delta m/z 24.007 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 24.007 Da
3054.288888888889
3054.288888888889
2532.6666666666665
0.0
3898.6666666666665
8489.777777777777
3778.8888888888887
7728.444444444444
4114.444444444444
0.0
0.0
0.0
1166.3333333333333
2654.9333333333334
5341.6
3344.2
2140.4
3678.266666666667
0.0
4373.75
4251.25
2848.4615384615386
9936.57142857143
2532.6666666666665
4602.0
0.0
0.0
5012.571428571428
8283.6
0.0
0.0
0.0
6028.727272727273
3085.833333333333
0.0
3823.0
6281.636363636364
2532.6666666666665
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0.0
12743.333333333334
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0.0
0.0
0.0
0.0
171.9705
46.53
46.53
0
-1
4264.933333333333
4264.933333333333
3758.8888888888887
4187.333333333333
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4140.666666666667
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4370.222222222223
4144.888888888889
4482.444444444444
5001.777777777777
3680.0
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4419.4
4093.3333333333335
4206.666666666667
4146.666666666667
4441.466666666666
3552.4444444444443
4255.5
3678.0
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4272.571428571428
4609.333333333333
4538.0
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4739.6
4771.714285714285
4579.6
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4344.0
4009.3333333333335
4045.818181818182
3041.5
3815.3333333333335
5500.8
5710.545454545455
3674.6666666666665
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539.7
539.7
0
-1
510.6666666666667
510.6666666666667
76.44444444444444
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273.55555555555554
71.77777777777777
34.44444444444444
60.44444444444444
382.44444444444446
35.333333333333336
1394.0
589.6
418.4
524.0
224.2
831.2
476.6
84.22222222222223
255.0
1485.5
1243.8461538461538
74.85714285714286
0.0
989.7777777777778
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80.85714285714286
179.6
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116.5
82.54545454545455
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1589.6293
6.24
6.24
0
-1
4592.933333333333
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4363.555555555556
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4861.333333333333
3938.0
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4592.444444444444
5078.444444444444
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4790.2
4813.466666666666
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4509.333333333333
4342.222222222223
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4643.75
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3722.0
4634.0
4030.0
4234.0
3794.0
205.0734
289.75
289.75
0
-1
Spectral Match to DL-Indole-3-lactic acid from NIST14
nan
nan
15455.6
15455.6
18023.777777777777
12328.0
14901.111111111111
21058.0
13599.333333333334
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14653.333333333334
16900.75
15023.0
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17386.85714285714
15410.666666666666
15585.555555555557
16178.4
14799.4
14919.714285714286
20403.6
12536.333333333334
21715.6
12706.5
14093.818181818182
11594.333333333334
13038.666666666666
21956.8
19168.727272727272
12308.444444444443
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12107.333333333334
14956.0
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18974.0
16192.0
22022.0
10186.0
13798.0
7364.0
21276.0
11686.0
12324.0
9686.0
8688.0
18120.0
11280.0
9902.0
13744.0
17158.0
21686.0
13728.0
14478.0
8778.0
9496.0
9270.0
9976.0
10846.0
11088.0
9522.0
9776.0
9950.0
17852.0
21880.0
12342.0
12328.0
9582.0
10914.0
19324.0
17794.0
25504.0
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10088.0
9286.0
15182.0
13636.0
15014.0
29438.0
18140.0
19976.0
15254.0
13042.0
12418.0
17804.0
9248.0
23178.0
14602.0
12866.0
15446.0
11638.0
12138.0
24674.0
22374.0
19234.0
25400.0
8970.0
15930.0
5332.0
16062.0
17672.0
20572.0
12056.0
16170.0
13080.0
26146.0
20094.0
8070.0
17188.0
34944.0
17264.0
12256.0
19130.0
17542.0
20378.0
11086.0
40848.0
21104.0
14956.0
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12620.0
21614.0
18974.0
13632.0
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22022.0
10186.0
13798.0
7364.0
21276.0
11686.0
12324.0
9686.0
8688.0
18120.0
11280.0
10944.0
13744.0
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21686.0
13728.0
14478.0
8778.0
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12616.0
9270.0
9976.0
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11088.0
9522.0
9776.0
8860.0
9950.0
17852.0
21880.0
12342.0
12328.0
9582.0
10914.0
612.1517
227.37
227.37
0
-1
Spectral Match to Glutathione, oxidized from NIST14
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
2261.6
2261.6
1800.6666666666667
1933.111111111111
3123.777777777778
2046.2222222222224
2870.8888888888887
2259.555555555556
2221.333333333333
1975.111111111111
1735.7777777777778
2649.555555555556
2285.4666666666667
1797.7333333333331
2701.6
2014.4666666666667
2476.6666666666665
2293.6666666666665
2590.4444444444443
2206.75
1622.5
2042.7692307692307
1915.7142857142856
2379.1111111111118
2286.6666666666665
2065.8
1608.2
4414.0
1610.8
1710.6666666666667
1526.0
1592.8333333333333
2336.3636363636365
2398.6666666666665
2231.1111111111118
1490.4
1673.6363636363635
5622.666666666667
1580.0
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710.0
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1364.0
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368.2174
6.3
6.3
0
-1
4779.222222222223
4779.222222222223
4580.0
5062.666666666667
4623.777777777777
4862.888888888889
5175.111111111111
4945.555555555556
4597.777777777777
4734.222222222223
5168.888888888889
4041.3333333333335
4706.133333333333
4734.933333333333
4896.6
4963.4
4606.2
4768.066666666667
4851.555555555556
5169.25
4686.0
4454.153846153846
5391.142857142857
4714.222222222223
4406.222222222223
4839.2
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4150.333333333333
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5411.272727272727
3502.6666666666665
4704.0
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5590.363636363636
4562.444444444444
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206.0302
634.9
634.9
0
-1
2656.6222222222223
2656.6222222222223
2178.0
2998.6666666666665
2902.222222222222
2820.0
2510.222222222222
2789.1111111111118
2990.222222222222
2734.8888888888887
2154.222222222222
2488.6666666666665
2930.8
2456.6
2582.4666666666667
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2835.4
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2434.0
2507.75
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3375.846153846154
2461.1428571428573
2579.777777777778
3367.1111111111118
2619.4
2274.2
2094.285714285714
3002.8
2447.333333333333
3087.2
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2301.1111111111118
1785.6
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2422.6666666666665
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392.2013
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723.19
0
-1
1154.1333333333334
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0
-1
Suspect related to Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C39H81O13 / BUDDY: C42H80NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
nan
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NCGC00169049-03_C12H16O4_(3Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one
CCC\\C=C\\1OC(=O)\\C2=C1CCC(O)C2O
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-
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NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)- [IIN-based: Match]
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C/5=C(C)/C(=O)O[C@@H]5C[C@@H]24)C1(C)C
InChI=1S/C24H32O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(7-8-24(16)20(19)31-24)22(4,5)17(28-12(2)25)10-18(23)29-13(3)26/h14-18,20H,7-10H2,1-6H3/t14-,15-,16+,17+,18+,20-,23-,24+/m1/s1
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Suspect related to trimethyl(2-{[2-[octadec-11-enoyloxy]-3-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium (predicted molecular formula SIRIUS: C38H82N5O9P / BUDDY: C44H82NO8P) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M+H]+
nan
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0
-1
Suspect related to Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 (predicted molecular formula SIRIUS: C46H71N11O / BUDDY: C49H79NO7) with delta m/z 34.005 (putative explanation: Hydroxylation, epoxidation|unspecified; atomic difference: 2H,2O|2H,2O) [M+Na]+
nan
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0
-1
Suspect related to Arachidoyl ethanolamide (predicted molecular formula SIRIUS: C20H37NO2 / BUDDY: C20H37NO2) with delta m/z -32.062 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
nan
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25) - 32.062 Da
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Suspect related to Massbank:AU100601 Sulfaclozine|4-amino-N-(6-chloropyrazin-2-yl)benzenesulfonamide (predicted molecular formula SIRIUS: C12H14N4O4S / BUDDY: C12H14N4O4S) with delta m/z 26.053 (putative explanation: Ser->Leu/Ile substitution; atomic difference: 3C,6H,-1O) [M+H]+
nan
1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) + 26.053 Da
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Cosine
0.713
211.0
211
0.7295
0
140
143
59
Cosine
0.7295
-0.0
0
0.9133
0
966
813
23
Cosine
0.9133
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0
0.9196
0
966
823
23
Cosine
0.9196
-0.164
0
0.9084
0
966
614
23
Cosine
0.9084
0.0
0
0.9422
0
966
866
23
Cosine
0.9422
0.0
0
0.9921
0
966
941
23
Cosine
0.9921
0.0
0
0.8921
0
966
983
23
Cosine
0.8921
0.0
0
0.9835
0
966
995
23
Cosine
0.9835
0.0
0
0.9804
0
966
1005
23
Cosine
0.9804
0.0
0
0.987
0
966
1011
23
Cosine
0.987
-0.0
0
0.8181
0
966
1051
23
Cosine
0.8181
0.0
0
0.7747
0
1079
765
11
Cosine
0.7747
0.0
0
0.8212
0
1079
621
11
Cosine
0.8212
0.0
0
0.889
0
1079
1072
11
Cosine
0.889
18.969
18
0.6905
0
1079
1078
11
Cosine
0.6905
-0.0
0
0.919
0
1079
1088
11
Cosine
0.919
7.997
7
0.8076
0
1025
549
4
Cosine
0.8076
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-1
0.8359
0
1025
543
4
Cosine
0.8359
68.966
68
0.7891
0
1025
1050
4
Cosine
0.7891
78.99
78
0.8043
0
1025
1067
4
Cosine
0.8043
162.052
162
0.849
0
302
842
8
Cosine
0.849
26.015
26
0.7919
0
931
384
10
Cosine
0.7919
24.001
24
0.8814
0
931
385
10
Cosine
0.8814
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-1
0.8097
0
931
390
10
Cosine
0.8097
24.0
24
0.8657
0
931
503
10
Cosine
0.8657
21.987
21
0.7803
0
931
865
10
Cosine
0.7803
21.986
21
0.7936
0
931
890
10
Cosine
0.7936
21.986
21
0.7902
0
931
914
10
Cosine
0.7902
2.014
2
0.8957
0
931
933
10
Cosine
0.8957
-21.985
-21
0.746
0
931
1015
10
Cosine
0.746
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-27
0.7452
0
957
882
10
Cosine
0.7452
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-26
0.6985
0
957
944
10
Cosine
0.6985
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-29
0.7232
0
957
887
10
Cosine
0.7232
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-28
0.7874
0
957
915
10
Cosine
0.7874
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-29
0.7582
0
957
860
10
Cosine
0.7582
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-43
0.6959
0
957
945
10
Cosine
0.6959
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-28
0.7503
0
957
342
10
Cosine
0.7503
4.033
4
0.7914
0
875
351
17
Cosine
0.7914
21.984
21
0.7543
0
875
876
17
Cosine
0.7543
132.053
132
0.9277
0
688
121
23
Cosine
0.9277
0.984
0
0.9311
0
688
685
23
Cosine
0.9311
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0
0.9296
0
688
687
23
Cosine
0.9296
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-1
0.8093
0
688
706
23
Cosine
0.8093
1.002
1
0.7716
0
279
280
1
Cosine
0.7716
0.0
0
0.9901
0
375
1018
25
Cosine
0.9901
26.015
26
0.9949
0
375
870
25
Cosine
0.9949
-2.015
-2
0.9954
0
375
331
25
Cosine
0.9954
-2.015
-2
0.9933
0
375
354
25
Cosine
0.9933
28.03
28
0.9905
0
375
869
25
Cosine
0.9905
-2.015
-2
0.9911
0
375
374
25
Cosine
0.9911
-0.0
0
0.9938
0
375
350
25
Cosine
0.9938
2.012
2
0.9899
0
375
373
25
Cosine
0.9899
4.03
4
0.9909
0
375
863
25
Cosine
0.9909
28.03
28
0.9895
0
375
905
25
Cosine
0.9895
2.016
2
0.8899
0
879
838
19
Cosine
0.8899
-4.032
-4
0.8945
0
879
899
19
Cosine
0.8945
21.983
21
0.8974
0
879
881
19
Cosine
0.8974
4.031
4
0.8676
0
879
500
19
Cosine
0.8676
32.063
32
0.8866
0
879
358
19
Cosine
0.8866
0.002
0
0.761
0
1046
889
10
Cosine
0.761
0.0
0
0.7767
0
1046
864
10
Cosine
0.7767
-0.052
0
0.9377
0
316
408
4
Cosine
0.9377
191.423
191
0.6617
0
282
233
1
Cosine
0.6617
211.415
211
0.6988
0
282
256
1
Cosine
0.6988
-29.992
-29
0.8531
0
780
128
31
Cosine
0.8531
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-29
0.8788
0
780
158
31
Cosine
0.8788
-106.993
-106
0.7086
0
780
161
31
Cosine
0.7086
-45.987
-45
0.9007
0
780
163
31
Cosine
0.9007
391.116
391
0.6925
0
780
740
31
Cosine
0.6925
0.966
0
0.7522
0
247
241
1
Cosine
0.7522
-0.034
0
0.7579
0
247
243
1
Cosine
0.7579
-4.979
-4
0.6939
0
247
293
1
Cosine
0.6939
1.995
1
0.832
0
1068
624
9
Cosine
0.832
1.995
1
0.8646
0
1068
1066
9
Cosine
0.8646
-106.025
-106
0.842
0
878
833
10
Cosine
0.842
-88.016
-88
0.9226
0
878
845
10
Cosine
0.9226
-106.027
-106
0.8516
0
878
846
10
Cosine
0.8516
24.0
24
0.8417
0
878
855
10
Cosine
0.8417
119.011
119
0.7266
0
878
906
10
Cosine
0.7266
-88.016
-88
0.9094
0
878
856
10
Cosine
0.9094
23.999
23
0.8321
0
878
873
10
Cosine
0.8321
-88.015
-88
0.9325
0
878
832
10
Cosine
0.9325
-953.107
-953
0.7071
0
277
283
1
Cosine
0.7071
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-928
0.7495
0
277
296
1
Cosine
0.7495
3.529
3
0.6981
0
277
297
1
Cosine
0.6981
1.505
1
0.7232
0
277
819
1
Cosine
0.7232
0.251
0
1.0
0
277
827
1
Cosine
1.0
0.501
0
0.7945
0
277
828
1
Cosine
0.7945
-52.968
-52
0.752
0
244
231
1
Cosine
0.752
-1.005
-1
0.8555
0
244
250
1
Cosine
0.8555
-15.527
-15
0.8071
0
244
254
1
Cosine
0.8071
950.901
950
0.7672
0
244
256
1
Cosine
0.7672
-15.026
-15
0.7835
0
244
260
1
Cosine
0.7835
-1.508
-1
0.8694
0
244
267
1
Cosine
0.8694
48.53
48
0.7701
0
244
281
1
Cosine
0.7701
5.054
5
0.7505
0
244
284
1
Cosine
0.7505
48.029
48
0.7652
0
244
292
1
Cosine
0.7652
958.163
958
0.7768
0
244
828
1
Cosine
0.7768
535.297
535
0.8349
0
836
321
27
Cosine
0.8349
-2.016
-2
0.9056
0
836
896
27
Cosine
0.9056
15.995
15
0.837
0
788
772
3
Cosine
0.837
162.052
162
0.8358
0
788
174
3
Cosine
0.8358
-33.961
-33
0.8674
0
788
776
3
Cosine
0.8674
1.137
1
0.8118
0
597
155
4
Cosine
0.8118
0.807
0
0.9051
0
1003
417
34
Cosine
0.9051
0.807
0
0.9268
0
1003
459
34
Cosine
0.9268
0.807
0
0.9293
0
1003
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34
Cosine
0.9293
0.807
0
0.9259
0
1003
990
34
Cosine
0.9259
0.0
0
0.9402
0
1003
996
34
Cosine
0.9402
0.0
0
0.9392
0
1003
999
34
Cosine
0.9392
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0
0.9174
0
1003
1023
34
Cosine
0.9174
0.178
0
0.8351
0
1003
1043
34
Cosine
0.8351
19.042
19
0.8043
0
735
681
23
Cosine
0.8043
-0.0
0
0.7378
0
735
749
23
Cosine
0.7378
130.074
130
0.9345
0
735
111
23
Cosine
0.9345
1.068
1
0.941
0
735
720
23
Cosine
0.941
-18.01
-18
0.7792
0
735
751
23
Cosine
0.7792
1.032
1
0.8111
0
735
146
23
Cosine
0.8111
19.042
19
0.8213
0
735
714
23
Cosine
0.8213
935.893
935
0.7
0
825
228
1
Cosine
0.7
-1.502
-1
0.6836
0
825
229
1
Cosine
0.6836
938.398
938
0.7305
0
825
270
1
Cosine
0.7305
935.393
935
0.6954
0
825
227
1
Cosine
0.6954
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-1
0.6846
0
825
230
1
Cosine
0.6846
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0
0.7911
0
825
272
1
Cosine
0.7911
218.003
218
0.7962
0
93
625
36
Cosine
0.7962
0.0
0
0.8565
0
1083
1073
11
Cosine
0.8565
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0
0.8124
0
1083
767
11
Cosine
0.8124
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-27
0.7198
0
1083
803
11
Cosine
0.7198
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-18
0.7804
0
1083
765
11
Cosine
0.7804
0.001
0
0.8338
0
1083
619
11
Cosine
0.8338
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-18
0.7767
0
1083
621
11
Cosine
0.7767
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-18
0.6716
0
1083
1072
11
Cosine
0.6716
0.958
0
0.8892
0
1083
1078
11
Cosine
0.8892
18.011
18
0.6704
0
1083
1088
11
Cosine
0.6704
-0.0
0
0.9454
0
1007
450
26
Cosine
0.9454
0.0
0
0.9051
0
1007
1013
26
Cosine
0.9051
0.0
0
0.9076
0
1007
427
26
Cosine
0.9076
-0.0
0
0.9183
0
1007
462
26
Cosine
0.9183
352.085
352
0.7
0
745
133
21
Cosine
0.7
-0.752
0
0.6902
0
745
502
21
Cosine
0.6902
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0
0.6517
0
745
859
21
Cosine
0.6517
0.752
0
0.6702
0
745
911
21
Cosine
0.6702
-0.929
0
0.877
0
502
922
21
Cosine
0.877
-0.0
0
0.9047
0
502
911
21
Cosine
0.9047
-0.0
0
0.927
0
502
924
21
Cosine
0.927
-0.931
0
0.8202
0
502
859
21
Cosine
0.8202
0.0
0
0.9189
0
502
935
21
Cosine
0.9189
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-262
0.8736
0
357
351
17
Cosine
0.8736
-2.014
-2
0.9789
0
357
348
17
Cosine
0.9789
-0.0
0
0.8562
0
892
346
39
Cosine
0.8562
0.001
0
0.7863
0
892
1039
39
Cosine
0.7863
-2.16
-2
0.7058
0
690
669
56
Cosine
0.7058
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-23
0.8363
0
913
954
14
Cosine
0.8363
0.0
0
0.8196
0
768
787
4
Cosine
0.8196
1.995
1
0.8299
0
768
1062
4
Cosine
0.8299
-1.087
-1
0.9326
0
768
553
4
Cosine
0.9326
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-97
0.7677
0
768
191
4
Cosine
0.7677
-97.505
-97
0.8834
0
768
308
4
Cosine
0.8834
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-98
0.8243
0
768
552
4
Cosine
0.8243
2.038
2
0.8663
0
768
555
4
Cosine
0.8663
2.038
2
0.8014
0
768
560
4
Cosine
0.8014
0.0
0
0.8242
0
768
851
4
Cosine
0.8242
-10.021
-10
0.7508
0
758
813
23
Cosine
0.7508
-10.021
-10
0.7601
0
758
823
23
Cosine
0.7601
0.0
0
0.9762
0
758
757
23
Cosine
0.9762
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-2
0.7945
0
758
720
23
Cosine
0.7945
0.0
0
0.9572
0
758
144
23
Cosine
0.9572
-2.052
-2
0.8326
0
758
146
23
Cosine
0.8326
-34.005
-34
0.785
0
807
274
61
Cosine
0.785
0.0
0
0.8111
0
307
555
4
Cosine
0.8111
98.524
98
0.8288
0
307
612
4
Cosine
0.8288
2.038
2
0.8419
0
307
1075
4
Cosine
0.8419
2.015
2
0.9094
0
500
838
19
Cosine
0.9094
-0.001
0
0.9038
0
500
899
19
Cosine
0.9038
15.995
15
0.8909
0
500
332
19
Cosine
0.8909
26.015
26
0.8997
0
500
881
19
Cosine
0.8997
525.238
525
0.8969
0
500
356
19
Cosine
0.8969
28.032
28
0.9142
0
500
358
19
Cosine
0.9142
-2.016
-2
0.8202
0
860
882
10
Cosine
0.8202
-77.052
-77
0.7018
0
860
379
10
Cosine
0.7018
-0.0
0
0.8314
0
860
887
10
Cosine
0.8314
-1.032
-1
0.833
0
860
915
10
Cosine
0.833
1.032
1
0.8621
0
860
342
10
Cosine
0.8621
-0.564
0
0.7579
0
860
353
10
Cosine
0.7579
-2.016
-2
0.7372
0
860
908
10
Cosine
0.7372
13.979
13
0.8086
0
860
945
10
Cosine
0.8086
-2.016
-2
0.7087
0
877
970
10
Cosine
0.7087
-2.016
-2
0.7626
0
877
976
10
Cosine
0.7626
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-80
0.6937
0
877
379
10
Cosine
0.6937
-0.0
0
0.8578
0
877
944
10
Cosine
0.8578
12.0
12
0.7104
0
877
980
10
Cosine
0.7104
26.016
26
0.7362
0
877
937
10
Cosine
0.7362
-2.016
-2
0.7044
0
877
342
10
Cosine
0.7044
16.031
16
0.7435
0
877
443
10
Cosine
0.7435
12.0
12
0.8188
0
877
958
10
Cosine
0.8188
7.996
7
0.7286
0
240
228
1
Cosine
0.7286
-2.506
-2
0.7868
0
240
292
1
Cosine
0.7868
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-1866
0.703
0
240
243
1
Cosine
0.703
7.495
7
0.7049
0
240
227
1
Cosine
0.7049
-2.004
-2
0.8159
0
240
281
1
Cosine
0.8159
932.144
932
0.7854
0
240
287
1
Cosine
0.7854
76.962
76
0.9064
0
1050
549
4
Cosine
0.9064
89.983
89
0.8563
0
1050
551
4
Cosine
0.8563
102.988
102
0.8073
0
1050
539
4
Cosine
0.8073
87.016
87
0.8356
0
1050
527
4
Cosine
0.8356
8.986
8
0.7897
0
1050
526
4
Cosine
0.7897
2.503
2
0.8851
0
1050
533
4
Cosine
0.8851
84.978
84
0.8556
0
1050
544
4
Cosine
0.8556
10.024
10
0.8809
0
1050
1067
4
Cosine
0.8809
-9.005
-9
0.8647
0
1050
1091
4
Cosine
0.8647
-162.053
-162
0.8757
0
703
705
31
Cosine
0.8757
-12.995
-12
0.7146
0
784
770
37
Cosine
0.7146
974.425
974
0.6946
0
226
256
1
Cosine
0.6946
-21.99
-21
0.7004
0
532
534
41
Cosine
0.7004
-2.011
-2
0.837
0
532
531
41
Cosine
0.837
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-342
0.7199
0
728
734
15
Cosine
0.7199
-162.053
-162
0.8978
0
728
727
15
Cosine
0.8978
-191.089
-191
0.7836
0
728
182
15
Cosine
0.7836
123.995
123
0.8274
0
728
200
15
Cosine
0.8274
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-324
0.7185
0
728
725
15
Cosine
0.7185
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-79
0.7572
0
376
887
10
Cosine
0.7572
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0
0.9544
0
144
757
23
Cosine
0.9544
2.016
2
0.7373
0
144
720
23
Cosine
0.7373
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-33
0.7474
0
144
769
23
Cosine
0.7474
2.052
2
0.805
0
144
146
23
Cosine
0.805
18.011
18
0.7192
0
917
916
13
Cosine
0.7192
-0.0
0
0.905
0
851
787
4
Cosine
0.905
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-1
0.8588
0
851
553
4
Cosine
0.8588
2.038
2
0.7996
0
851
555
4
Cosine
0.7996
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-97
0.8707
0
851
191
4
Cosine
0.8707
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-97
0.8983
0
851
258
4
Cosine
0.8983
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-96
0.8124
0
851
556
4
Cosine
0.8124
142.99
142
0.8601
0
141
751
23
Cosine
0.8601
15.88
15
0.7581
0
486
464
4
Cosine
0.7581
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-15
0.8273
0
486
988
4
Cosine
0.8273
0.0
0
0.9751
0
486
408
4
Cosine
0.9751
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-87
0.9666
0
486
491
4
Cosine
0.9666
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3
0.7903
0
486
761
4
Cosine
0.7903
14.016
14
0.9039
0
486
397
4
Cosine
0.9039
86.964
86
0.794
0
486
223
4
Cosine
0.794
14.016
14
0.9147
0
486
469
4
Cosine
0.9147
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14
0.8995
0
486
481
4
Cosine
0.8995
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3
0.8165
0
486
759
4
Cosine
0.8165
343.65
343
0.6883
0
359
871
40
Cosine
0.6883
26.014
26
0.8985
0
503
933
10
Cosine
0.8985
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-4
0.8024
0
503
366
10
Cosine
0.8024
2.015
2
0.8726
0
503
914
10
Cosine
0.8726
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2
0.873
0
503
865
10
Cosine
0.873
2.015
2
0.8168
0
503
1015
10
Cosine
0.8168
2.015
2
0.8844
0
503
890
10
Cosine
0.8844
0.0
0
0.9044
0
503
385
10
Cosine
0.9044
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4
0.7797
0
503
921
10
Cosine
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2
0.7346
0
503
384
10
Cosine
0.7346
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0
0.8627
0
882
342
10
Cosine
0.8627
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-79
0.7689
0
882
379
10
Cosine
0.7689
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-79
0.7433
0
882
829
10
Cosine
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2
0.7107
0
882
887
10
Cosine
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0
0.8484
0
882
915
10
Cosine
0.8484
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-1
0.7753
0
882
944
10
Cosine
0.7753
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15
0.7684
0
882
945
10
Cosine
0.7684
21.986
21
0.789
0
921
933
10
Cosine
0.789
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0
0.9704
0
921
366
10
Cosine
0.9704
2.014
2
0.9315
0
921
914
10
Cosine
0.9315
2.015
2
0.9188
0
921
865
10
Cosine
0.9188
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-2
0.6998
0
921
1015
10
Cosine
0.6998
2.014
2
0.8897
0
921
890
10
Cosine
0.8897
4.029
4
0.893
0
921
385
10
Cosine
0.893
6.044
6
0.7284
0
921
384
10
Cosine
0.7284
18.011
18
0.6809
0
1088
1073
11
Cosine
0.6809
0.0
0
0.8388
0
1088
765
11
Cosine
0.8388
0.0
0
0.87
0
1088
621
11
Cosine
0.87
0.0
0
0.9212
0
1088
1072
11
Cosine
0.9212
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18
0.71
0
1088
1078
11
Cosine
0.71
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0
0.9261
0
813
614
23
Cosine
0.9261
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-10
0.7647
0
813
757
23
Cosine
0.7647
-0.0
0
0.9438
0
813
823
23
Cosine
0.9438
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0
0.9554
0
813
866
23
Cosine
0.9554
-0.0
0
0.9263
0
813
941
23
Cosine
0.9263
-0.0
0
0.8822
0
813
995
23
Cosine
0.8822
-0.0
0
0.8876
0
813
1005
23
Cosine
0.8876
-0.0
0
0.8953
0
813
1011
23
Cosine
0.8953
6.483
6
0.7755
0
526
533
4
Cosine
0.7755
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-74
0.7705
0
533
549
4
Cosine
0.7705
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-87
0.9278
0
533
551
4
Cosine
0.9278
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-100
0.8796
0
533
539
4
Cosine
0.8796
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-107
0.8337
0
533
560
4
Cosine
0.8337
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-5
0.8206
0
533
1060
4
Cosine
0.8206
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0
0.8271
0
533
1063
4
Cosine
0.8271
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-6
0.8843
0
533
1091
4
Cosine
0.8843
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-2
0.8935
0
337
344
29
Cosine
0.8935
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9
0.9663
0
419
961
34
Cosine
0.9663
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-1
0.9353
0
419
468
34
Cosine
0.9353
23.016
23
0.912
0
961
459
34
Cosine
0.912
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-23
0.9144
0
961
990
34
Cosine
0.9144
23.016
23
0.9248
0
961
417
34
Cosine
0.9248
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-23
0.9102
0
961
982
34
Cosine
0.9102
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-23
0.9293
0
961
1023
34
Cosine
0.9293
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-1
0.7569
0
639
644
47
Cosine
0.7569
-0.0
0
0.9378
0
714
681
23
Cosine
0.9378
111.032
111
0.7384
0
714
111
23
Cosine
0.7384
17.974
17
0.8788
0
714
720
23
Cosine
0.8788
1.032
1
0.7562
0
714
751
23
Cosine
0.7562
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-18
0.7582
0
714
146
23
Cosine
0.7582
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-24
0.7158
0
531
534
41
Cosine
0.7158
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-17
0.7338
0
925
808
13
Cosine
0.7338
-0.0
0
0.9081
0
925
806
13
Cosine
0.9081
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-2
0.7343
0
925
916
13
Cosine
0.7343
2.016
2
0.7582
0
925
926
13
Cosine
0.7582
17.027
17
0.7556
0
925
928
13
Cosine
0.7556
1.993
1
0.8418
0
167
764
13
Cosine
0.8418
24.001
24
0.8581
0
865
933
10
Cosine
0.8581
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-23
0.7054
0
865
390
10
Cosine
0.7054
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-2
0.9246
0
865
366
10
Cosine
0.9246
0.001
0
0.9617
0
865
914
10
Cosine
0.9617
4.029
4
0.7907
0
865
384
10
Cosine
0.7907
2.014
2
0.9765
0
865
385
10
Cosine
0.9765
0.001
0
0.968
0
865
890
10
Cosine
0.968
-1884.805
-1884
0.6552
0
295
269
1
Cosine
0.6552
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-31
0.6809
0
295
271
1
Cosine
0.6809
0.035
0
0.8811
0
295
286
1
Cosine
0.8811
1.003
1
0.9168
0
295
288
1
Cosine
0.9168
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-1892
0.8019
0
295
291
1
Cosine
0.8019
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-48
0.8413
0
295
293
1
Cosine
0.8413
83.961
83
0.7006
0
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663
35
Cosine
0.7006
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-70
0.8368
0
225
330
10
Cosine
0.8368
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-10
0.7005
0
225
389
10
Cosine
0.7005
-56.063
-56
0.722
0
225
844
10
Cosine
0.722
30.047
30
0.9704
0
358
838
19
Cosine
0.9704
-26.016
-26
0.9463
0
358
345
19
Cosine
0.9463
28.031
28
0.9607
0
358
899
19
Cosine
0.9607
-12.037
-12
0.9245
0
358
332
19
Cosine
0.9245
54.046
54
0.9565
0
358
881
19
Cosine
0.9565
497.207
497
0.9336
0
358
356
19
Cosine
0.9336
-0.0
0
0.992
0
459
417
34
Cosine
0.992
0.807
0
0.9332
0
459
475
34
Cosine
0.9332
0.0
0
0.9965
0
459
982
34
Cosine
0.9965
0.0
0
0.9961
0
459
990
34
Cosine
0.9961
0.807
0
0.9286
0
459
996
34
Cosine
0.9286
0.807
0
0.9793
0
459
999
34
Cosine
0.9793
0.0
0
0.9914
0
459
1023
34
Cosine
0.9914
0.985
0
0.8238
0
459
1043
34
Cosine
0.8238
14.016
14
0.848
0
330
844
10
Cosine
0.848
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-2
0.7145
0
535
537
81
Cosine
0.7145
2.015
2
0.8704
0
313
839
8
Cosine
0.8704
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-126
0.7537
0
313
840
8
Cosine
0.7537
324.108
324
0.751
0
313
214
8
Cosine
0.751
86.001
86
0.8019
0
313
304
8
Cosine
0.8019
102.032
102
0.8182
0
313
312
8
Cosine
0.8182
20.026
20
0.6816
0
313
841
8
Cosine
0.6816
2.087
2
0.8777
0
659
663
35
Cosine
0.8777
-0.0
0
0.981
0
478
468
34
Cosine
0.981
-0.0
0
0.9672
0
478
457
34
Cosine
0.9672
30.994
30
0.7011
0
382
339
10
Cosine
0.7011
30.994
30
0.7041
0
382
365
10
Cosine
0.7041
197.071
197
0.745
0
382
986
10
Cosine
0.745
26.016
26
0.8669
0
382
906
10
Cosine
0.8669
197.071
197
0.7113
0
382
962
10
Cosine
0.7113
197.071
197
0.7152
0
382
1010
10
Cosine
0.7152
197.071
197
0.7096
0
382
994
10
Cosine
0.7096
0.0
0
0.9923
0
1023
990
34
Cosine
0.9923
-0.807
0
0.9705
0
1023
999
34
Cosine
0.9705
0.0
0
0.9879
0
1023
417
34
Cosine
0.9879
-0.807
0
0.9278
0
1023
475
34
Cosine
0.9278
0.0
0
0.9912
0
1023
982
34
Cosine
0.9912
-0.807
0
0.9187
0
1023
996
34
Cosine
0.9187
0.985
0
0.8176
0
1023
1043
34
Cosine
0.8176
21.983
21
0.783
0
834
835
58
Cosine
0.783
13.979
13
0.7201
0
945
887
10
Cosine
0.7201
15.011
15
0.8309
0
945
915
10
Cosine
0.8309
15.011
15
0.7884
0
945
342
10
Cosine
0.7884
13.415
13
0.6984
0
945
353
10
Cosine
0.6984
-26.016
-26
0.7182
0
945
938
10
Cosine
0.7182
122.96
122
0.7599
0
542
987
51
Cosine
0.7599
121.96
121
0.9725
0
542
1061
51
Cosine
0.9725
26.015
26
0.9945
0
350
870
25
Cosine
0.9945
-2.015
-2
0.9951
0
350
331
25
Cosine
0.9951
2.015
2
0.9964
0
350
354
25
Cosine
0.9964
4.03
4
0.9929
0
350
904
25
Cosine
0.9929
6.046
6
0.9905
0
350
874
25
Cosine
0.9905
2.015
2
0.9939
0
350
374
25
Cosine
0.9939
4.03
4
0.9925
0
350
863
25
Cosine
0.9925
28.03
28
0.9902
0
350
905
25
Cosine
0.9902
4.03
4
0.9905
0
350
1014
25
Cosine
0.9905
0.0
0
0.9208
0
1013
450
26
Cosine
0.9208
0.0
0
0.8781
0
1013
427
26
Cosine
0.8781
-0.0
0
0.921
0
1013
462
26
Cosine
0.921
957.412
957
0.7092
0
237
818
1
Cosine
0.7092
-0.501
0
1.0
0
237
239
1
Cosine
1.0
920.224
920
0.7319
0
299
231
1
Cosine
0.7319
988.217
988
0.7412
0
299
260
1
Cosine
0.7412
2.799
2
0.7278
0
299
232
1
Cosine
0.7278
968.138
968
0.7105
0
299
284
1
Cosine
0.7105
-179.527
-179
0.7353
0
299
289
1
Cosine
0.7353
3.013
3
0.7667
0
299
290
1
Cosine
0.7667
944.137
944
0.7543
0
299
296
1
Cosine
0.7543
-6.261
-6
0.7675
0
299
824
1
Cosine
0.7675
14.016
14
0.8802
0
443
970
10
Cosine
0.8802
-42.047
-42
0.7381
0
443
473
10
Cosine
0.7381
14.016
14
0.8735
0
443
976
10
Cosine
0.8735
16.031
16
0.7357
0
443
944
10
Cosine
0.7357
-70.078
-70
0.8044
0
443
367
10
Cosine
0.8044
-14.016
-14
0.7943
0
443
453
10
Cosine
0.7943
42.047
42
0.7947
0
443
937
10
Cosine
0.7947
28.031
28
0.8166
0
443
958
10
Cosine
0.8166
-57.899
-57
0.6882
0
188
189
44
Cosine
0.6882
99.543
99
0.7715
0
152
191
4
Cosine
0.7715
0.0
0
0.8219
0
152
555
4
Cosine
0.8219
98.524
98
0.8347
0
152
556
4
Cosine
0.8347
-279.14
-279
0.7734
0
206
207
67
Cosine
0.7734
24.0
24
0.8443
0
890
933
10
Cosine
0.8443
-23.956
-23
0.7117
0
890
390
10
Cosine
0.7117
-2.016
-2
0.9062
0
890
366
10
Cosine
0.9062
0.0
0
0.9373
0
890
914
10
Cosine
0.9373
4.03
4
0.8291
0
890
384
10
Cosine
0.8291
2.015
2
0.9706
0
890
385
10
Cosine
0.9706
21.984
21
0.7918
0
933
366
10
Cosine
0.7918
26.015
26
0.8637
0
933
385
10
Cosine
0.8637
119.01
119
0.787
0
933
864
10
Cosine
0.787
24.0
24
0.8622
0
933
914
10
Cosine
0.8622
-24.0
-24
0.7967
0
933
1015
10
Cosine
0.7967
151.015
151
0.7906
0
138
750
5
Cosine
0.7906
109.88
109
0.7098
0
138
816
5
Cosine
0.7098
1.966
1
0.7374
0
1059
1069
11
Cosine
0.7374
30.994
30
0.7594
0
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845
10
Cosine
0.7594
171.055
171
0.7495
0
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986
10
Cosine
0.7495
30.995
30
0.7723
0
906
832
10
Cosine
0.7723
30.994
30
0.7588
0
906
856
10
Cosine
0.7588
171.055
171
0.7182
0
906
962
10
Cosine
0.7182
171.055
171
0.7473
0
906
994
10
Cosine
0.7473
171.055
171
0.7447
0
906
1010
10
Cosine
0.7447
-68.495
-68
0.7402
0
254
231
1
Cosine
0.7402
0.501
0
0.8024
0
254
260
1
Cosine
0.8024
14.019
14
0.7911
0
254
267
1
Cosine
0.7911
-14.522
-14
0.7615
0
254
250
1
Cosine
0.7615
966.428
966
0.8114
0
254
256
1
Cosine
0.8114
-0.156
0
0.7502
0
971
442
16
Cosine
0.7502
-60.213
-60
0.653
0
971
422
16
Cosine
0.653
-0.156
0
0.6761
0
971
423
16
Cosine
0.6761
48.037
48
0.8208
0
286
293
1
Cosine
0.8208
-31.038
-31
0.6626
0
286
271
1
Cosine
0.6626
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0
0.8808
0
286
288
1
Cosine
0.8808
1892.836
1892
0.7558
0
286
291
1
Cosine
0.7558
956.636
956
0.7246
0
297
283
1
Cosine
0.7246
956.137
956
0.7568
0
297
284
1
Cosine
0.7568
42.012
42
0.656
0
187
779
15
Cosine
0.656
162.053
162
0.8308
0
187
182
15
Cosine
0.8308
-14.016
-14
0.886
0
187
199
15
Cosine
0.886
15.995
15
0.8069
0
187
793
15
Cosine
0.8069
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-946
0.7068
0
234
233
1
Cosine
0.7068
24.001
24
0.7551
0
291
292
1
Cosine
0.7551
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-24
0.767
0
291
281
1
Cosine
0.767
19.474
19
0.7672
0
291
283
1
Cosine
0.7672
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0.7427
0
291
287
1
Cosine
0.7427
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1893
0.7795
0
291
288
1
Cosine
0.7795
946.65
946
0.7605
0
291
294
1
Cosine
0.7605
5.027
5
0.8029
0
291
296
1
Cosine
0.8029
0.0
0
0.9269
0
153
741
23
Cosine
0.9269
15.995
15
0.7573
0
153
769
23
Cosine
0.7573
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-1
0.8118
0
253
249
1
Cosine
0.8118
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-30
0.7652
0
253
281
1
Cosine
0.7652
-0.5
0
1.0
0
253
252
1
Cosine
1.0
-923.144
-923
0.7521
0
253
242
1
Cosine
0.7521
165.078
165
0.8013
0
776
171
3
Cosine
0.8013
15.994
15
0.6647
0
776
763
3
Cosine
0.6647
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-162
0.867
0
776
777
3
Cosine
0.867
144.042
144
0.7495
0
732
727
15
Cosine
0.7495
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-2
0.8703
0
397
680
4
Cosine
0.8703
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-1
0.8299
0
397
464
4
Cosine
0.8299
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-1
0.812
0
397
479
4
Cosine
0.812
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-1
0.872
0
397
988
4
Cosine
0.872
14.016
14
0.8964
0
397
408
4
Cosine
0.8964
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-73
0.8362
0
397
491
4
Cosine
0.8362
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-2
0.9133
0
397
392
4
Cosine
0.9133
0.0
0
0.9921
0
397
469
4
Cosine
0.9921
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0
0.9968
0
397
481
4
Cosine
0.9968
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-306
0.7759
0
142
136
7
Cosine
0.7759
306.944
306
0.7019
0
142
716
7
Cosine
0.7019
307.014
307
0.7188
0
142
753
7
Cosine
0.7188
0.0
0
0.704
0
737
752
46
Cosine
0.704
-0.948
0
0.8641
0
737
710
46
Cosine
0.8641
-0.959
0
1.0
0
1090
1089
70
Cosine
1.0
18.011
18
0.7654
0
880
855
10
Cosine
0.7654
18.01
18
0.7786
0
880
873
10
Cosine
0.7786
18.01
18
0.9344
0
332
838
19
Cosine
0.9344
13.98
13
0.9299
0
332
345
19
Cosine
0.9299
15.994
15
0.9321
0
332
899
19
Cosine
0.9321
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-509
0.914
0
332
356
19
Cosine
0.914
42.01
42
0.9319
0
332
881
19
Cosine
0.9319
13.518
13
0.7545
0
267
260
1
Cosine
0.7545
-0.502
0
0.8271
0
267
250
1
Cosine
0.8271
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-952
0.7562
0
267
256
1
Cosine
0.7562
959.67
959
0.7347
0
267
828
1
Cosine
0.7347
-0.503
0
0.8118
0
252
249
1
Cosine
0.8118
78.045
78
0.7
0
252
239
1
Cosine
0.7
-922.645
-922
0.7584
0
252
242
1
Cosine
0.7584
-2.016
-2
0.7368
0
944
970
10
Cosine
0.7368
-2.015
-2
0.7594
0
944
976
10
Cosine
0.7594
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-80
0.7082
0
944
379
10
Cosine
0.7082
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-2
0.7118
0
944
915
10
Cosine
0.7118
-26.016
-26
0.7662
0
944
937
10
Cosine
0.7662
12.0
12
0.8063
0
944
958
10
Cosine
0.8063
-114.031
-114
0.7876
0
220
196
76
Cosine
0.7876
929.711
929
0.7511
0
287
231
1
Cosine
0.7511
-934.65
-934
0.8585
0
287
292
1
Cosine
0.8585
942.644
942
0.7551
0
287
270
1
Cosine
0.7551
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-953
0.7298
0
287
296
1
Cosine
0.7298
934.148
934
0.851
0
287
281
1
Cosine
0.851
3.747
3
0.7508
0
287
272
1
Cosine
0.7508
-0.0
0
0.9367
0
941
823
23
Cosine
0.9367
-0.0
0
0.9535
0
941
866
23
Cosine
0.9535
0.0
0
0.8114
0
941
1051
23
Cosine
0.8114
0.0
0
0.9819
0
941
1011
23
Cosine
0.9819
0.0
0
0.9737
0
941
1005
23
Cosine
0.9737
-0.164
0
0.9268
0
941
614
23
Cosine
0.9268
0.0
0
0.8678
0
941
983
23
Cosine
0.8678
0.0
0
0.976
0
941
995
23
Cosine
0.976
0.0
0
0.9944
0
883
898
68
Cosine
0.9944
257.616
257
0.8193
0
362
363
2
Cosine
0.8193
162.053
162
0.7595
0
700
701
31
Cosine
0.7595
178.026
178
0.7488
0
700
740
31
Cosine
0.7488
-29.037
-29
0.6907
0
727
182
15
Cosine
0.6907
-162.053
-162
0.8106
0
727
725
15
Cosine
0.8106
-2.016
-2
0.8683
0
469
680
4
Cosine
0.8683
1.864
1
0.8297
0
469
464
4
Cosine
0.8297
-1.864
-1
0.788
0
469
479
4
Cosine
0.788
-1.864
-1
0.8715
0
469
988
4
Cosine
0.8715
-14.016
-14
0.9072
0
469
408
4
Cosine
0.9072
-73.052
-73
0.8385
0
469
491
4
Cosine
0.8385
-2.016
-2
0.9157
0
469
392
4
Cosine
0.9157
-0.0
0
0.9937
0
469
481
4
Cosine
0.9937
936.895
936
0.7255
0
230
228
1
Cosine
0.7255
-0.5
0
0.7385
0
230
229
1
Cosine
0.7385
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-939
0.7456
0
230
270
1
Cosine
0.7456
936.395
936
0.7516
0
230
227
1
Cosine
0.7516
-0.502
0
0.7307
0
230
272
1
Cosine
0.7307
17.027
17
0.7944
0
806
808
13
Cosine
0.7944
2.016
2
0.7336
0
806
916
13
Cosine
0.7336
17.027
17
0.7424
0
806
928
13
Cosine
0.7424
2.016
2
0.7487
0
806
926
13
Cosine
0.7487
3.025
3
0.9037
0
171
777
3
Cosine
0.9037
162.053
162
0.6923
0
701
705
31
Cosine
0.6923
-0.984
0
0.8839
0
929
916
13
Cosine
0.8839
-0.984
0
0.8395
0
929
926
13
Cosine
0.8395
4.03
4
0.9601
0
345
838
19
Cosine
0.9601
4.03
4
0.9705
0
345
383
19
Cosine
0.9705
-523.223
-523
0.944
0
345
356
19
Cosine
0.944
28.03
28
0.9525
0
345
881
19
Cosine
0.9525
2.015
2
0.9672
0
345
899
19
Cosine
0.9672
-14.016
-14
0.8364
0
682
673
23
Cosine
0.8364
0.984
0
0.8217
0
682
125
23
Cosine
0.8217
46.005
46
0.7323
0
932
808
13
Cosine
0.7323
24.0
24
0.9935
0
354
870
25
Cosine
0.9935
-0.0
0
0.994
0
354
331
25
Cosine
0.994
-0.0
0
0.9929
0
354
374
25
Cosine
0.9929
26.015
26
0.9938
0
354
869
25
Cosine
0.9938
4.031
4
0.993
0
354
874
25
Cosine
0.993
2.015
2
0.9932
0
354
904
25
Cosine
0.9932
26.015
26
0.9935
0
354
905
25
Cosine
0.9935
2.016
2
0.9927
0
354
1014
25
Cosine
0.9927
-102.031
-102
0.8795
0
388
927
54
Cosine
0.8795
-26.016
-26
0.8883
0
388
936
54
Cosine
0.8883
0.0
0
0.8344
0
519
858
4
Cosine
0.8344
-0.0
0
0.8533
0
519
329
4
Cosine
0.8533
2.001
2
0.8636
0
519
541
4
Cosine
0.8636
-107.51
-107
0.843
0
519
336
4
Cosine
0.843
-107.51
-107
0.9279
0
519
369
4
Cosine
0.9279
1.995
1
0.9648
0
519
510
4
Cosine
0.9648
-107.51
-107
0.9582
0
519
515
4
Cosine
0.9582
0.0
0
0.865
0
519
885
4
Cosine
0.865
2.015
2
0.9956
0
905
870
25
Cosine
0.9956
26.015
26
0.994
0
905
331
25
Cosine
0.994
24.0
24
0.9907
0
905
904
25
Cosine
0.9907
0.0
0
0.9937
0
905
869
25
Cosine
0.9937
21.984
21
0.9895
0
905
874
25
Cosine
0.9895
24.0
24
0.9941
0
905
863
25
Cosine
0.9941
-24.0
-24
0.9894
0
905
1014
25
Cosine
0.9894
-97.505
-97
0.9102
0
787
191
4
Cosine
0.9102
0.0
0
0.8173
0
787
246
4
Cosine
0.8173
-97.505
-97
0.8778
0
787
258
4
Cosine
0.8778
-98.048
-98
0.7875
0
787
552
4
Cosine
0.7875
-1.087
-1
0.8824
0
787
553
4
Cosine
0.8824
2.038
2
0.8372
0
787
555
4
Cosine
0.8372
-96.486
-96
0.8493
0
787
556
4
Cosine
0.8493
-0.0
0
0.7792
0
787
1075
4
Cosine
0.7792
-0.0
0
0.9166
0
136
716
7
Cosine
0.9166
0.07
0
0.8024
0
136
753
7
Cosine
0.8024
0.0
0
0.8874
0
926
916
13
Cosine
0.8874
468.174
468
0.8644
0
210
209
65
Cosine
0.8644
-0.5
0
0.8183
0
228
227
1
Cosine
0.8183
937.395
937
0.7302
0
228
229
1
Cosine
0.7302
-2.505
-2
0.7719
0
228
270
1
Cosine
0.7719
936.393
936
0.7782
0
228
272
1
Cosine
0.7782
-2.016
-2
0.9314
0
914
366
10
Cosine
0.9314
4.03
4
0.7497
0
914
384
10
Cosine
0.7497
2.015
2
0.9569
0
914
385
10
Cosine
0.9569
0.0
0
0.7692
0
914
1015
10
Cosine
0.7692
-33.962
-33
0.6848
0
216
224
43
Cosine
0.6848
2.014
2
0.856
0
396
395
45
Cosine
0.856
-0.0
0
0.9461
0
145
155
4
Cosine
0.9461
1.137
1
0.8219
0
145
642
4
Cosine
0.8219
198.075
198
0.8201
0
214
840
8
Cosine
0.8201
238.107
238
0.7081
0
214
304
8
Cosine
0.7081
222.076
222
0.7328
0
214
312
8
Cosine
0.7328
344.134
344
0.7293
0
214
841
8
Cosine
0.7293
198.076
198
0.6781
0
214
842
8
Cosine
0.6781
15.995
15
0.9292
0
163
158
31
Cosine
0.9292
15.995
15
0.8929
0
163
128
31
Cosine
0.8929
2.0
2
0.8489
0
551
514
4
Cosine
0.8489
13.005
13
0.9484
0
551
539
4
Cosine
0.9484
-23.016
-23
0.7782
0
551
543
4
Cosine
0.7782
-5.006
-5
0.8008
0
551
544
4
Cosine
0.8008
81.997
81
0.7807
0
551
1060
4
Cosine
0.7807
87.059
87
0.7742
0
551
1063
4
Cosine
0.7742
80.978
80
0.815
0
551
1091
4
Cosine
0.815
-77.039
-77
0.8497
0
675
669
56
Cosine
0.8497
65.076
65
0.7507
0
675
730
56
Cosine
0.7507
-14.016
-14
0.9431
0
958
970
10
Cosine
0.9431
70.078
70
0.7889
0
958
473
10
Cosine
0.7889
-14.016
-14
0.8741
0
958
976
10
Cosine
0.8741
-42.047
-42
0.8649
0
958
367
10
Cosine
0.8649
12.0
12
0.701
0
958
974
10
Cosine
0.701
42.047
42
0.8447
0
958
453
10
Cosine
0.8447
-14.016
-14
0.9553
0
958
937
10
Cosine
0.9553
78.083
78
0.6945
0
342
379
10
Cosine
0.6945
1.032
1
0.7261
0
342
887
10
Cosine
0.7261
-0.0
0
0.8603
0
342
915
10
Cosine
0.8603
78.083
78
0.7182
0
342
829
10
Cosine
0.7182
-238.232
-238
0.753
0
855
889
10
Cosine
0.753
-238.229
-238
0.7806
0
855
864
10
Cosine
0.7806
0.0
0
0.8724
0
855
873
10
Cosine
0.8724
-94.49
-94
0.7784
0
556
1062
4
Cosine
0.7784
-96.486
-96
0.8024
0
556
1052
4
Cosine
0.8024
-96.486
-96
0.9291
0
556
1075
4
Cosine
0.9291
98.524
98
0.9891
0
556
555
4
Cosine
0.9891
-1.019
-1
0.8872
0
556
308
4
Cosine
0.8872
-98.524
-98
0.806
0
556
560
4
Cosine
0.806
112.126
112
0.91
0
986
939
10
Cosine
0.91
138.141
138
0.9174
0
986
948
10
Cosine
0.9174
1.093
1
0.7862
0
986
907
10
Cosine
0.7862
1.057
1
0.7237
0
986
460
10
Cosine
0.7237
1.093
1
0.856
0
986
940
10
Cosine
0.856
-0.0
0
0.9453
0
986
962
10
Cosine
0.9453
-0.0
0
0.9786
0
986
994
10
Cosine
0.9786
-0.0
0
0.9713
0
986
1010
10
Cosine
0.9713
74.038
74
0.7593
0
1063
549
4
Cosine
0.7593
-2.016
-2
0.98
0
899
838
19
Cosine
0.98
525.238
525
0.9474
0
899
356
19
Cosine
0.9474
-26.016
-26
0.981
0
899
881
19
Cosine
0.981
60.058
60
0.7009
0
442
985
16
Cosine
0.7009
60.058
60
0.7184
0
442
993
16
Cosine
0.7184
-60.058
-60
0.7293
0
442
422
16
Cosine
0.7293
0.0
0
0.7937
0
442
423
16
Cosine
0.7937
60.058
60
0.7128
0
442
477
16
Cosine
0.7128
954.361
954
0.7283
0
283
818
1
Cosine
0.7283
0.499
0
0.7632
0
283
284
1
Cosine
0.7632
953.358
953
0.7071
0
283
827
1
Cosine
0.7071
953.608
953
0.7542
0
283
828
1
Cosine
0.7542
6.059
6
0.7295
0
284
250
1
Cosine
0.7295
953.109
953
0.7583
0
284
828
1
Cosine
0.7583
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0.7799
0
873
889
10
Cosine
0.7799
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238
0.78
0
873
864
10
Cosine
0.78
14.016
14
0.7937
0
792
212
10
Cosine
0.7937
33.984
33
0.857
0
792
208
10
Cosine
0.857
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-130
0.7378
0
1016
458
10
Cosine
0.7378
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-262
0.8093
0
1016
303
10
Cosine
0.8093
24.0
24
0.8524
0
1016
1015
10
Cosine
0.8524
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-33
0.7677
0
731
722
23
Cosine
0.7677
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-48
0.7928
0
731
769
23
Cosine
0.7928
0.0
0
0.9097
0
462
450
26
Cosine
0.9097
0.0
0
0.8763
0
462
427
26
Cosine
0.8763
41.026
41
0.6922
0
1066
545
9
Cosine
0.6922
0.0
0
0.8266
0
1066
624
9
Cosine
0.8266
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41
0.6938
0
1066
649
9
Cosine
0.6938
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-14
0.8498
0
711
669
56
Cosine
0.8498
2.052
2
0.9752
0
711
730
56
Cosine
0.9752
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-56
0.7839
0
361
974
10
Cosine
0.7839
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-70
0.8194
0
361
989
10
Cosine
0.8194
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-68
0.6997
0
361
980
10
Cosine
0.6997
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-28
0.8132
0
361
389
10
Cosine
0.8132
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-84
0.8012
0
361
460
10
Cosine
0.8012
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-42
0.8545
0
361
952
10
Cosine
0.8545
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-56
0.8355
0
361
968
10
Cosine
0.8355
26.016
26
0.9065
0
845
339
10
Cosine
0.9065
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-18
0.8702
0
845
833
10
Cosine
0.8702
26.015
26
0.9078
0
845
365
10
Cosine
0.9078
0.001
0
0.9803
0
845
832
10
Cosine
0.9803
18.011
18
0.8955
0
845
846
10
Cosine
0.8955
0.0
0
0.9657
0
845
856
10
Cosine
0.9657
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-108
0.7252
0
845
919
10
Cosine
0.7252
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5
0.7023
0
458
960
10
Cosine
0.7023
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-154
0.7834
0
458
1015
10
Cosine
0.7834
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3
0.8479
0
636
632
36
Cosine
0.8479
154.98
154
0.7955
0
636
96
36
Cosine
0.7955
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-36
0.8192
0
636
625
36
Cosine
0.8192
9.984
9
0.846
0
636
629
36
Cosine
0.846
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-4
0.8797
0
636
637
36
Cosine
0.8797
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-1
0.8341
0
1070
1062
4
Cosine
0.8341
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-1
0.9625
0
1070
553
4
Cosine
0.9625
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-98
0.9564
0
1070
552
4
Cosine
0.9564
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-98
0.929
0
1070
1053
4
Cosine
0.929
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0
0.8155
0
637
641
36
Cosine
0.8155
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-1
0.9311
0
637
632
36
Cosine
0.9311
150.001
150
0.8873
0
637
96
36
Cosine
0.8873
5.005
5
0.9631
0
637
629
36
Cosine
0.9631
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0
0.7237
0
353
887
10
Cosine
0.7237
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-1
0.7161
0
353
915
10
Cosine
0.7161
0.07
0
0.7145
0
753
716
7
Cosine
0.7145
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-53
0.7613
0
231
250
1
Cosine
0.7613
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-12
0.7334
0
231
270
1
Cosine
0.7334
925.964
925
0.7468
0
231
272
1
Cosine
0.7468
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-4
0.7633
0
231
281
1
Cosine
0.7633
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-4
0.7625
0
231
292
1
Cosine
0.7625
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905
0.738
0
231
828
1
Cosine
0.738
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-26
0.9529
0
948
939
10
Cosine
0.9529
50.0
50
0.9577
0
948
387
10
Cosine
0.9577
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-137
0.7101
0
948
907
10
Cosine
0.7101
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-137
0.7882
0
948
940
10
Cosine
0.7882
138.141
138
0.9391
0
948
962
10
Cosine
0.9391
138.141
138
0.9146
0
948
994
10
Cosine
0.9146
138.141
138
0.9254
0
948
1010
10
Cosine
0.9254
0.0
0
0.9534
0
988
464
4
Cosine
0.9534
-0.0
0
0.807
0
988
479
4
Cosine
0.807
71.084
71
0.8054
0
988
223
4
Cosine
0.8054
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-15
0.7915
0
988
408
4
Cosine
0.7915
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-1
0.8542
0
988
481
4
Cosine
0.8542
71.188
71
0.8171
0
988
491
4
Cosine
0.8171
24.0
24
0.9887
0
374
870
25
Cosine
0.9887
2.015
2
0.9951
0
374
904
25
Cosine
0.9951
2.015
2
0.9905
0
374
863
25
Cosine
0.9905
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-96
0.8176
0
552
1062
4
Cosine
0.8176
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-96
0.9875
0
552
553
4
Cosine
0.9875
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-98
0.9263
0
552
1052
4
Cosine
0.9263
0.543
0
0.8438
0
552
191
4
Cosine
0.8438
100.049
100
0.7883
0
552
517
4
Cosine
0.7883
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-100
0.8081
0
552
560
4
Cosine
0.8081
0.454
0
0.9296
0
552
1053
4
Cosine
0.9296
0.095
0
0.8074
0
736
673
23
Cosine
0.8074
130.074
130
0.771
0
749
111
23
Cosine
0.771
1.032
1
0.8656
0
749
146
23
Cosine
0.8656
5.027
5
0.8168
0
749
685
23
Cosine
0.8168
5.063
5
0.7442
0
749
706
23
Cosine
0.7442
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-18
0.8284
0
749
751
23
Cosine
0.8284
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0
0.7313
0
1085
1072
11
Cosine
0.7313
76.016
76
0.9024
0
936
927
54
Cosine
0.9024
-41.136
-41
0.7899
0
750
816
5
Cosine
0.7899
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-14
0.8112
0
612
1055
4
Cosine
0.8112
95.002
95
0.9141
0
1060
539
4
Cosine
0.9141
97.002
97
0.8284
0
1060
508
4
Cosine
0.8284
2.503
2
0.7758
0
1060
258
4
Cosine
0.7758
102.046
102
0.8221
0
1060
560
4
Cosine
0.8221
1.505
1
0.8014
0
1060
1053
4
Cosine
0.8014
-1.019
-1
0.8963
0
1060
1091
4
Cosine
0.8963
-0.0
0
0.7009
0
1058
151
9
Cosine
0.7009
-0.0
0
0.6927
0
1058
149
9
Cosine
0.6927
23.016
23
0.7944
0
1058
545
9
Cosine
0.7944
22.993
22
0.702
0
1058
649
9
Cosine
0.702
-0.0
0
0.7227
0
1058
760
9
Cosine
0.7227
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-21
0.7476
0
303
343
10
Cosine
0.7476
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-26
0.9297
0
303
326
10
Cosine
0.9297
0.0
0
0.8237
0
303
934
10
Cosine
0.8237
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-24
0.9677
0
303
884
10
Cosine
0.9677
71.084
71
0.7468
0
464
223
4
Cosine
0.7468
0.0
0
0.7797
0
464
479
4
Cosine
0.7797
1.864
1
0.8065
0
464
481
4
Cosine
0.8065
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-71
0.7482
0
464
491
4
Cosine
0.7482
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-24
0.7049
0
212
974
10
Cosine
0.7049
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928
0.7495
0
827
296
1
Cosine
0.7495
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-1
0.7142
0
827
819
1
Cosine
0.7142
0.25
0
0.7945
0
827
828
1
Cosine
0.7945
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-9
0.841
0
549
543
4
Cosine
0.841
8.015
8
0.7572
0
549
544
4
Cosine
0.7572
86.987
86
0.8825
0
549
1067
4
Cosine
0.8825
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-1
0.7911
0
887
915
10
Cosine
0.7911
0.929
0
0.9078
0
924
922
21
Cosine
0.9078
-0.0
0
0.9415
0
924
911
21
Cosine
0.9415
0.931
0
0.8093
0
924
859
21
Cosine
0.8093
0.0
0
0.9545
0
924
935
21
Cosine
0.9545
33.961
33
0.8726
0
777
174
3
Cosine
0.8726
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-15
0.8156
0
222
797
48
Cosine
0.8156
2.015
2
0.8515
0
222
810
48
Cosine
0.8515
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-83
0.6518
0
222
814
48
Cosine
0.6518
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0
0.7504
0
828
818
1
Cosine
0.7504
910.134
910
0.7586
0
828
292
1
Cosine
0.7586
0.929
0
0.9015
0
935
922
21
Cosine
0.9015
0.0
0
0.9223
0
935
911
21
Cosine
0.9223
0.931
0
0.8063
0
935
859
21
Cosine
0.8063
-0.164
0
0.9551
0
614
823
23
Cosine
0.9551
9.857
9
0.7688
0
614
757
23
Cosine
0.7688
-0.164
0
0.9552
0
614
866
23
Cosine
0.9552
-0.164
0
0.7625
0
614
1051
23
Cosine
0.7625
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0
0.8814
0
614
1011
23
Cosine
0.8814
-0.164
0
0.8698
0
614
1005
23
Cosine
0.8698
-0.164
0
0.8647
0
614
995
23
Cosine
0.8647
1136.687
1136
0.6886
0
269
289
1
Cosine
0.6886
950.899
950
0.7788
0
269
824
1
Cosine
0.7788
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-954
0.6653
0
269
232
1
Cosine
0.6653
4.031
4
0.751
0
326
343
10
Cosine
0.751
2.015
2
0.9323
0
326
884
10
Cosine
0.9323
26.016
26
0.8086
0
326
934
10
Cosine
0.8086
60.058
60
0.6507
0
423
993
16
Cosine
0.6507
60.058
60
0.6503
0
423
477
16
Cosine
0.6503
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-922
0.7279
0
249
242
1
Cosine
0.7279
-2.016
-2
0.8626
0
343
884
10
Cosine
0.8626
24.001
24
0.8086
0
934
884
10
Cosine
0.8086
-0.0
0
0.7891
0
767
1073
11
Cosine
0.7891
0.001
0
0.9101
0
767
619
11
Cosine
0.9101
-18.01
-18
0.8955
0
767
765
11
Cosine
0.8955
46.005
46
0.7146
0
767
785
11
Cosine
0.7146
46.005
46
0.7259
0
767
800
11
Cosine
0.7259
27.995
27
0.6929
0
767
803
11
Cosine
0.6929
18.01
18
0.6984
0
767
1072
11
Cosine
0.6984
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0
0.8044
0
767
1078
11
Cosine
0.8044
1.093
1
0.8021
0
994
907
10
Cosine
0.8021
-0.0
0
0.9477
0
994
962
10
Cosine
0.9477
1.057
1
0.7607
0
994
460
10
Cosine
0.7607
1.093
1
0.855
0
994
940
10
Cosine
0.855
0.0
0
0.981
0
994
1010
10
Cosine
0.981
287.645
287
0.6689
0
319
318
24
Cosine
0.6689
146.059
146
0.8581
0
841
840
8
Cosine
0.8581
122.058
122
0.7098
0
841
312
8
Cosine
0.7098
112.064
112
0.745
0
751
111
23
Cosine
0.745
-16.979
-16
0.8118
0
751
146
23
Cosine
0.8118
988.443
988
0.6758
0
261
262
12
Cosine
0.6758
28.512
28
0.7842
0
261
263
12
Cosine
0.7842
29.014
29
0.7039
0
261
264
12
Cosine
0.7039
1002.948
1002
0.7225
0
261
821
12
Cosine
0.7225
-82.053
-82
0.965
0
650
631
4
Cosine
0.965
-0.0
0
0.9897
0
445
457
34
Cosine
0.9897
107.51
107
0.8705
0
329
336
4
Cosine
0.8705
107.51
107
0.8843
0
329
369
4
Cosine
0.8843
-1.996
-1
0.8443
0
329
510
4
Cosine
0.8443
107.51
107
0.8493
0
329
515
4
Cosine
0.8493
2.0
2
0.9092
0
329
541
4
Cosine
0.9092
0.0
0
0.868
0
329
885
4
Cosine
0.868
958.414
958
0.7007
0
238
818
1
Cosine
0.7007
-56.063
-56
0.9101
0
367
970
10
Cosine
0.9101
-112.125
-112
0.7427
0
367
473
10
Cosine
0.7427
-56.062
-56
0.8271
0
367
976
10
Cosine
0.8271
-84.094
-84
0.8079
0
367
453
10
Cosine
0.8079
-28.031
-28
0.8784
0
367
937
10
Cosine
0.8784
-40.032
-40
0.8348
0
304
840
8
Cosine
0.8348
-16.031
-16
0.8515
0
304
312
8
Cosine
0.8515
18.01
18
0.8621
0
833
832
10
Cosine
0.8621
0.001
0
0.9216
0
833
846
10
Cosine
0.9216
-18.009
-18
0.8603
0
833
856
10
Cosine
0.8603
-24.0
-24
0.8255
0
840
312
8
Cosine
0.8255
-0.0
0
0.9588
0
866
823
23
Cosine
0.9588
0.0
0
0.779
0
866
983
23
Cosine
0.779
0.0
0
0.9167
0
866
995
23
Cosine
0.9167
0.0
0
0.929
0
866
1005
23
Cosine
0.929
0.0
0
0.9284
0
866
1011
23
Cosine
0.9284
-0.0
0
0.7871
0
866
1051
23
Cosine
0.7871
1.137
1
0.8298
0
642
155
4
Cosine
0.8298
0.0
0
0.7391
0
642
150
4
Cosine
0.7391
-0.0
0
0.7536
0
642
759
4
Cosine
0.7536
1.995
1
0.8143
0
510
858
4
Cosine
0.8143
3.996
3
0.8288
0
510
541
4
Cosine
0.8288
-109.506
-109
0.8391
0
510
336
4
Cosine
0.8391
-109.506
-109
0.9114
0
510
369
4
Cosine
0.9114
109.506
109
0.9458
0
510
515
4
Cosine
0.9458
1.996
1
0.9108
0
510
885
4
Cosine
0.9108
0.0
0
0.8205
0
619
1073
11
Cosine
0.8205
18.011
18
0.8714
0
619
765
11
Cosine
0.8714
18.011
18
0.829
0
619
621
11
Cosine
0.829
-0.958
0
0.7818
0
619
1078
11
Cosine
0.7818
-1.019
-1
0.8427
0
786
305
4
Cosine
0.8427
-0.0
0
0.8615
0
786
756
4
Cosine
0.8615
2.017
2
0.7548
0
786
1057
4
Cosine
0.7548
-18.01
-18
0.7044
0
803
785
11
Cosine
0.7044
-18.01
-18
0.6838
0
803
800
11
Cosine
0.6838
18.01
18
0.6787
0
803
1069
11
Cosine
0.6787
-14.016
-14
0.6564
0
218
815
61
Cosine
0.6564
0.0
0
0.8775
0
995
823
23
Cosine
0.8775
-0.0
0
0.8184
0
995
1051
23
Cosine
0.8184
-0.0
0
0.9909
0
995
1011
23
Cosine
0.9909
-0.0
0
0.9864
0
995
1005
23
Cosine
0.9864
-0.0
0
0.9322
0
995
983
23
Cosine
0.9322
290.64
290
0.797
0
871
323
40
Cosine
0.797
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0
0.7756
0
871
852
40
Cosine
0.7756
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-965
0.7727
0
256
260
1
Cosine
0.7727
951.906
951
0.7315
0
256
250
1
Cosine
0.7315
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0
0.7191
0
264
263
12
Cosine
0.7191
973.934
973
0.714
0
264
821
12
Cosine
0.714
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-1
0.675
0
886
355
82
Cosine
0.675
0.036
0
0.8679
0
695
680
4
Cosine
0.8679
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0
0.6762
0
635
1017
57
Cosine
0.6762
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181
0.7376
0
92
649
9
Cosine
0.7376
6.061
6
0.9173
0
629
632
36
Cosine
0.9173
144.996
144
0.886
0
629
96
36
Cosine
0.886
17.974
17
0.9077
0
720
681
23
Cosine
0.9077
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-2
0.8028
0
720
757
23
Cosine
0.8028
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129
0.9649
0
720
111
23
Cosine
0.9649
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0
0.749
0
720
146
23
Cosine
0.749
936.895
936
0.7313
0
227
229
1
Cosine
0.7313
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-3
0.7657
0
227
270
1
Cosine
0.7657
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935
0.7524
0
227
272
1
Cosine
0.7524
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0
0.7783
0
1078
1073
11
Cosine
0.7783
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0.7622
0
1078
765
11
Cosine
0.7622
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-18
0.7699
0
1078
621
11
Cosine
0.7699
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-18
0.6933
0
1078
1072
11
Cosine
0.6933
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1
0.6744
0
1078
1056
11
Cosine
0.6744
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0.8377
0
205
199
15
Cosine
0.8377
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0.7929
0
858
336
4
Cosine
0.7929
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0.8112
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858
369
4
Cosine
0.8112
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0.7958
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858
515
4
Cosine
0.7958
0.0
0
0.7832
0
858
885
4
Cosine
0.7832
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0.7873
0
1073
621
11
Cosine
0.7873
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-18
0.7823
0
1073
765
11
Cosine
0.7823
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-18
0.7036
0
1073
1072
11
Cosine
0.7036
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0
0.779
0
983
1051
23
Cosine
0.779
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0
0.921
0
983
1011
23
Cosine
0.921
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0
0.9334
0
983
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23
Cosine
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0.0
0
0.9358
0
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422
16
Cosine
0.9358
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0
0.9664
0
985
477
16
Cosine
0.9664
0.0
0
0.9795
0
985
993
16
Cosine
0.9795
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0
0.8276
0
859
922
21
Cosine
0.8276
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0
0.817
0
859
911
21
Cosine
0.817
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-2
0.9912
0
902
904
25
Cosine
0.9912
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0
0.9945
0
902
874
25
Cosine
0.9945
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-2
0.9893
0
902
1014
25
Cosine
0.9893
0.0
0
0.9894
0
902
1027
25
Cosine
0.9894
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284
0.9288
0
165
164
31
Cosine
0.9288
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-16
0.7494
0
165
158
31
Cosine
0.7494
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0
0.7917
0
165
159
31
Cosine
0.7917
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-16
0.7413
0
165
128
31
Cosine
0.7413
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0
0.7368
0
305
1057
4
Cosine
0.7368
88.035
88
0.7444
0
305
223
4
Cosine
0.7444
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-1
0.8538
0
305
756
4
Cosine
0.8538
86.964
86
0.7695
0
408
223
4
Cosine
0.7695
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-14
0.8889
0
408
481
4
Cosine
0.8889
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-87
0.9385
0
408
491
4
Cosine
0.9385
3.116
3
0.8053
0
408
759
4
Cosine
0.8053
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3
0.8048
0
408
761
4
Cosine
0.8048
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0.7417
0
198
197
55
Cosine
0.7417
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0.6674
0
232
260
1
Cosine
0.6674
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0
0.689
0
232
233
1
Cosine
0.689
182.326
182
0.7155
0
232
289
1
Cosine
0.7155
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0
0.8174
0
378
411
30
Cosine
0.8174
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0
0.8766
0
922
911
21
Cosine
0.8766
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-3
0.8128
0
1062
539
4
Cosine
0.8128
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0
0.823
0
1062
553
4
Cosine
0.823
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4
0.9079
0
1062
555
4
Cosine
0.9079
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4
0.8034
0
1062
560
4
Cosine
0.8034
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-96
0.8508
0
1062
1053
4
Cosine
0.8508
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96
0.813
0
1062
1091
4
Cosine
0.813
957.914
957
0.7092
0
239
818
1
Cosine
0.7092
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-2
0.7778
0
885
541
4
Cosine
0.7778
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0.8575
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885
515
4
Cosine
0.8575
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-107
0.8178
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885
336
4
Cosine
0.8178
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-107
0.8729
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885
369
4
Cosine
0.8729
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1
0.8083
0
479
481
4
Cosine
0.8083
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0.6537
0
289
290
1
Cosine
0.6537
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0.7237
0
289
824
1
Cosine
0.7237
26.017
26
0.7938
0
876
351
17
Cosine
0.7938
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-18
0.9784
0
876
364
17
Cosine
0.9784
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-14
0.8669
0
989
974
10
Cosine
0.8669
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-42
0.8611
0
989
389
10
Cosine
0.8611
14.016
14
0.7192
0
989
460
10
Cosine
0.7192
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-28
0.8402
0
989
952
10
Cosine
0.8402
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-14
0.7791
0
989
968
10
Cosine
0.7791
0.0
0
0.805
0
989
984
10
Cosine
0.805
1.0
1
0.7126
0
241
243
1
Cosine
0.7126
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-2
0.8627
0
481
680
4
Cosine
0.8627
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-73
0.827
0
481
491
4
Cosine
0.827
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-2
0.9101
0
481
392
4
Cosine
0.9101
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-23
0.7577
0
545
151
9
Cosine
0.7577
23.016
23
0.7454
0
545
760
9
Cosine
0.7454
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-23
0.7383
0
545
149
9
Cosine
0.7383
41.026
41
0.7279
0
545
624
9
Cosine
0.7279
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-262
0.7897
0
884
1015
10
Cosine
0.7897
3.995
3
0.7002
0
844
984
10
Cosine
0.7002
0.0
0
0.9083
0
976
970
10
Cosine
0.9083
56.063
56
0.8195
0
976
473
10
Cosine
0.8195
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-54
0.7573
0
976
389
10
Cosine
0.7573
28.031
28
0.7775
0
976
453
10
Cosine
0.7775
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-28
0.9221
0
976
937
10
Cosine
0.9221
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974
0.7235
0
263
821
12
Cosine
0.7235
527.253
527
0.954
0
356
838
19
Cosine
0.954
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551
0.9348
0
356
881
19
Cosine
0.9348
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-288
0.6683
0
318
317
24
Cosine
0.6683
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2
0.8167
0
318
322
24
Cosine
0.8167
42.058
42
0.738
0
125
681
23
Cosine
0.738
2.0
2
0.88
0
539
508
4
Cosine
0.88
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-7
0.8594
0
539
560
4
Cosine
0.8594
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-5
0.8079
0
539
1052
4
Cosine
0.8079
93.497
93
0.838
0
539
1053
4
Cosine
0.838
93.983
93
0.9863
0
539
1091
4
Cosine
0.9863
0.25
0
0.6907
0
819
818
1
Cosine
0.6907
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-26
0.8124
0
894
351
17
Cosine
0.8124
1.996
1
0.8204
0
514
509
4
Cosine
0.8204
21.984
21
0.9901
0
863
870
25
Cosine
0.9901
2.015
2
0.9933
0
863
331
25
Cosine
0.9933
-0.0
0
0.9927
0
863
904
25
Cosine
0.9927
24.0
24
0.9936
0
863
869
25
Cosine
0.9936
2.016
2
0.9906
0
863
874
25
Cosine
0.9906
76.991
76
0.9198
0
1067
543
4
Cosine
0.9198
95.002
95
0.7635
0
1067
544
4
Cosine
0.7635
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98
0.8162
0
1091
1052
4
Cosine
0.8162
1.484
1
0.7991
0
1091
258
4
Cosine
0.7991
101.027
101
0.8595
0
1091
560
4
Cosine
0.8595
0.486
0
0.839
0
1091
1053
4
Cosine
0.839
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-2
0.6978
0
764
808
13
Cosine
0.6978
0.0
0
0.8136
0
151
594
9
Cosine
0.8136
0.0
0
0.8006
0
151
149
9
Cosine
0.8006
-0.0
0
0.8533
0
151
760
9
Cosine
0.8533
270.023
270
0.7254
0
193
192
66
Cosine
0.7254
0.0
0
0.9065
0
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427
26
Cosine
0.9065
0.0
0
0.9053
0
365
339
10
Cosine
0.9053
26.015
26
0.9101
0
365
832
10
Cosine
0.9101
26.015
26
0.884
0
365
856
10
Cosine
0.884
-1.087
-1
0.9348
0
1052
553
4
Cosine
0.9348
98.502
98
0.9076
0
1052
1053
4
Cosine
0.9076
0.0
0
0.958
0
128
158
31
Cosine
0.958
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-15
0.8146
0
128
159
31
Cosine
0.8146
0.807
0
0.9788
0
999
990
34
Cosine
0.9788
0.807
0
0.9616
0
999
417
34
Cosine
0.9616
0.0
0
0.9527
0
999
475
34
Cosine
0.9527
0.807
0
0.9805
0
999
982
34
Cosine
0.9805
0.0
0
0.9388
0
999
996
34
Cosine
0.9388
0.178
0
0.8331
0
999
1043
34
Cosine
0.8331
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-42
0.7089
0
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793
15
Cosine
0.7089
44.064
44
0.7919
0
364
351
17
Cosine
0.7919
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-2
0.8416
0
146
757
23
Cosine
0.8416
129.042
129
0.8017
0
146
111
23
Cosine
0.8017
14.016
14
0.7387
0
146
676
23
Cosine
0.7387
7.995
7
0.7646
0
270
292
1
Cosine
0.7646
938.898
938
0.8265
0
270
272
1
Cosine
0.8265
8.496
8
0.7678
0
270
281
1
Cosine
0.7678
260.214
260
0.8863
0
351
348
17
Cosine
0.8863
-2.015
-2
0.9958
0
869
870
25
Cosine
0.9958
26.015
26
0.994
0
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331
25
Cosine
0.994
-24.0
-24
0.9905
0
869
904
25
Cosine
0.9905
-21.984
-21
0.991
0
869
874
25
Cosine
0.991
-23.999
-23
0.9924
0
869
1014
25
Cosine
0.9924
1.137
1
0.8189
0
155
613
4
Cosine
0.8189
-1.137
-1
0.7792
0
155
150
4
Cosine
0.7792
2.015
2
0.9923
0
1014
331
25
Cosine
0.9923
0.0
0
0.9898
0
1014
904
25
Cosine
0.9898
-2.015
-2
0.9922
0
1014
874
25
Cosine
0.9922
2.015
2
0.99
0
1014
1027
25
Cosine
0.99
28.031
28
0.7983
0
970
453
10
Cosine
0.7983
56.063
56
0.8119
0
970
473
10
Cosine
0.8119
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-28
0.9095
0
970
937
10
Cosine
0.9095
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-20
0.7925
0
223
246
4
Cosine
0.7925
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-6
0.772
0
366
384
10
Cosine
0.772
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-4
0.911
0
366
385
10
Cosine
0.911
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-3
0.8048
0
553
560
4
Cosine
0.8048
97.416
97
0.9348
0
553
1053
4
Cosine
0.9348
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-1
0.884
0
553
1075
4
Cosine
0.884
-0.0
0
0.817
0
928
808
13
Cosine
0.817
-0.0
0
0.9915
0
990
417
34
Cosine
0.9915
-0.807
0
0.9339
0
990
475
34
Cosine
0.9339
0.0
0
0.9962
0
990
982
34
Cosine
0.9962
0.807
0
0.9282
0
990
996
34
Cosine
0.9282
0.985
0
0.8236
0
990
1043
34
Cosine
0.8236
232.101
232
0.9097
0
452
476
6
Cosine
0.9097
437.342
437
0.6718
0
452
1034
6
Cosine
0.6718
-0.0
0
0.821
0
867
335
4
Cosine
0.821
0.0
0
0.841
0
867
517
4
Cosine
0.841
-14.016
-14
0.8688
0
984
974
10
Cosine
0.8688
-42.047
-42
0.9022
0
984
389
10
Cosine
0.9022
-28.031
-28
0.8426
0
984
952
10
Cosine
0.8426
-14.016
-14
0.7937
0
984
968
10
Cosine
0.7937
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0.6665
0
734
182
15
Cosine
0.6665
26.016
26
0.9017
0
856
339
10
Cosine
0.9017
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-18
0.8785
0
856
846
10
Cosine
0.8785
0.001
0
0.9676
0
856
832
10
Cosine
0.9676
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-108
0.7066
0
856
919
10
Cosine
0.7066
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-10
0.7516
0
308
336
4
Cosine
0.7516
0.0
0
0.9748
0
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993
16
Cosine
0.9748
0.0
0
0.9039
0
477
422
16
Cosine
0.9039
0.0
0
0.7862
0
785
1069
11
Cosine
0.7862
0.0
0
0.9611
0
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800
11
Cosine
0.9611
-15.994
-15
0.7304
0
773
710
46
Cosine
0.7304
-108.226
-108
0.7249
0
919
832
10
Cosine
0.7249
49.005
49
0.8077
0
288
293
1
Cosine
0.8077
-32.006
-32
0.6862
0
288
271
1
Cosine
0.6862
0.0
0
0.9213
0
422
993
16
Cosine
0.9213
0.0
0
0.7543
0
379
829
10
Cosine
0.7543
-0.0
0
0.8122
0
336
515
4
Cosine
0.8122
-0.0
0
0.8408
0
336
369
4
Cosine
0.8408
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-1868
0.7687
0
293
292
1
Cosine
0.7687
99.07
99
0.796
0
293
280
1
Cosine
0.796
16.999
16
0.7301
0
293
271
1
Cosine
0.7301
-11.963
-11
0.8388
0
669
730
56
Cosine
0.8388
0.0
0
0.9372
0
515
369
4
Cosine
0.9372
-106.51
-106
0.7695
0
540
541
4
Cosine
0.7695
27.995
27
0.7741
0
800
765
11
Cosine
0.7741
0.0
0
0.7515
0
800
1069
11
Cosine
0.7515
-33.961
-33
0.6948
0
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772
3
Cosine
0.6948
56.027
56
0.7002
0
199
779
15
Cosine
0.7002
30.011
30
0.7881
0
199
793
15
Cosine
0.7881
18.062
18
0.7354
0
631
392
4
Cosine
0.7354
112.126
112
0.9473
0
962
939
10
Cosine
0.9473
1.093
1
0.7312
0
962
907
10
Cosine
0.7312
1.094
1
0.808
0
962
940
10
Cosine
0.808
-0.0
0
0.9556
0
962
1010
10
Cosine
0.9556
18.011
18
0.8908
0
846
832
10
Cosine
0.8908
18.01
18
0.8358
0
797
810
48
Cosine
0.8358
-67.99
-67
0.7479
0
797
814
48
Cosine
0.7479
111.032
111
0.7325
0
111
681
23
Cosine
0.7325
-162.052
-162
0.7534
0
815
274
61
Cosine
0.7534
-2.001
-2
0.8311
0
893
246
4
Cosine
0.8311
-0.0
0
0.864
0
893
335
4
Cosine
0.864
-18.011
-18
0.7414
0
543
544
4
Cosine
0.7414
-86.0
-86
0.8174
0
810
814
48
Cosine
0.8174
-82.071
-82
0.6504
0
280
271
1
Cosine
0.6504
-26.015
-26
0.9924
0
870
1018
25
Cosine
0.9924
23.999
23
0.9964
0
870
331
25
Cosine
0.9964
-253.042
-253
0.7068
0
180
179
15
Cosine
0.7068
-285.059
-285
0.8991
0
159
164
31
Cosine
0.8991
-15.995
-15
0.8099
0
159
158
31
Cosine
0.8099
4.031
4
0.9929
0
874
331
25
Cosine
0.9929
-2.016
-2
0.9916
0
874
904
25
Cosine
0.9916
0.0
0
0.9908
0
874
1027
25
Cosine
0.9908
-99.543
-99
0.7907
0
191
555
4
Cosine
0.7907
-0.0
0
0.8464
0
191
258
4
Cosine
0.8464
0.998
0
0.802
0
191
1053
4
Cosine
0.802
24.0
24
0.9812
0
854
383
19
Cosine
0.9812
-26.016
-26
0.981
0
854
872
19
Cosine
0.981
24.0
24
0.9894
0
854
830
19
Cosine
0.9894
47.998
47
0.7312
0
321
352
27
Cosine
0.7312
149.975
149
0.8781
0
641
96
36
Cosine
0.8781
-1.083
-1
0.8075
0
641
632
36
Cosine
0.8075
205.241
205
0.6728
0
1034
476
6
Cosine
0.6728
0.0
0
0.9106
0
149
594
9
Cosine
0.9106
0.0
0
0.877
0
149
760
9
Cosine
0.877
-930.903
-930
0.7731
0
272
292
1
Cosine
0.7731
-930.401
-930
0.7837
0
272
281
1
Cosine
0.7837
97.505
97
0.8001
0
258
246
4
Cosine
0.8001
-99.543
-99
0.8267
0
258
560
4
Cosine
0.8267
28.031
28
0.8209
0
460
974
10
Cosine
0.8209
-56.063
-56
0.7466
0
460
389
10
Cosine
0.7466
42.047
42
0.8392
0
460
952
10
Cosine
0.8392
28.031
28
0.7596
0
460
968
10
Cosine
0.7596
1.057
1
0.7417
0
460
1010
10
Cosine
0.7417
151.058
151
0.9376
0
96
632
36
Cosine
0.9376
24.0
24
0.984
0
838
881
19
Cosine
0.984
0.0
0
0.9876
0
383
830
19
Cosine
0.9876
-2.016
-2
0.9793
0
383
872
19
Cosine
0.9793
-28.031
-28
0.7235
0
801
816
5
Cosine
0.7235
-33.984
-33
0.741
0
769
757
23
Cosine
0.741
15.995
15
0.8471
0
769
741
23
Cosine
0.8471
-0.0
0
0.8245
0
1051
1005
23
Cosine
0.8245
-0.0
0
0.819
0
1051
1011
23
Cosine
0.819
-0.0
0
0.8745
0
594
760
9
Cosine
0.8745
131.069
131
0.9051
0
121
685
23
Cosine
0.9051
133.048
133
0.913
0
121
687
23
Cosine
0.913
131.033
131
0.834
0
121
706
23
Cosine
0.834
-14.016
-14
0.8451
0
952
974
10
Cosine
0.8451
-14.016
-14
0.9037
0
952
389
10
Cosine
0.9037
-14.016
-14
0.8769
0
952
968
10
Cosine
0.8769
-2.001
-2
0.768
0
335
246
4
Cosine
0.768
97.942
97
0.8101
0
335
392
4
Cosine
0.8101
-1.05
-1
0.8913
0
412
476
6
Cosine
0.8913
-2.001
-2
0.8791
0
517
246
4
Cosine
0.8791
-10.021
-10
0.7784
0
823
757
23
Cosine
0.7784
-0.0
0
0.8785
0
823
1005
23
Cosine
0.8785
-0.0
0
0.8944
0
823
1011
23
Cosine
0.8944
-28.031
-28
0.8143
0
473
453
10
Cosine
0.8143
84.094
84
0.7352
0
473
937
10
Cosine
0.7352
290.64
290
0.7812
0
323
852
40
Cosine
0.7812
-0.0
0
0.8127
0
194
685
23
Cosine
0.8127
0.0
0
0.8068
0
968
974
10
Cosine
0.8068
-28.031
-28
0.8623
0
968
389
10
Cosine
0.8623
-0.036
0
0.815
0
706
685
23
Cosine
0.815
-2.016
-2
0.835
0
706
687
23
Cosine
0.835
1.979
1
0.8801
0
685
687
23
Cosine
0.8801
0.0
0
0.9633
0
996
475
34
Cosine
0.9633
0.807
0
0.9306
0
996
982
34
Cosine
0.9306
0.178
0
0.8511
0
996
1043
34
Cosine
0.8511
0.807
0
0.9093
0
996
417
34
Cosine
0.9093
76.015
76
0.9535
0
939
387
10
Cosine
0.9535
111.032
111
0.7834
0
939
940
10
Cosine
0.7834
112.126
112
0.9213
0
939
1010
10
Cosine
0.9213
-0.014
0
0.8094
0
779
179
15
Cosine
0.8094
-26.017
-26
0.7654
0
779
793
15
Cosine
0.7654
2.015
2
0.992
0
331
904
25
Cosine
0.992
-0.807
0
0.9374
0
982
475
34
Cosine
0.9374
-0.0
0
0.9909
0
982
417
34
Cosine
0.9909
0.985
0
0.828
0
982
1043
34
Cosine
0.828
0.0
0
0.9151
0
621
765
11
Cosine
0.9151
0.0
0
0.8718
0
621
1072
11
Cosine
0.8718
56.062
56
0.8944
0
453
937
10
Cosine
0.8944
-0.0
0
0.9871
0
1005
1011
23
Cosine
0.9871
-2.016
-2
0.9831
0
872
830
19
Cosine
0.9831
0.807
0
0.9187
0
417
475
34
Cosine
0.9187
0.985
0
0.806
0
417
1043
34
Cosine
0.806
2.038
2
0.9514
0
1075
555
4
Cosine
0.9514
-0.002
0
0.9702
0
889
864
10
Cosine
0.9702
0.0
0
0.8664
0
761
150
4
Cosine
0.8664
0.0
0
0.8642
0
761
759
4
Cosine
0.8642
-14.02
-14
0.7598
0
250
260
1
Cosine
0.7598
-26.016
-26
0.7052
0
937
389
10
Cosine
0.7052
2.015
2
0.7333
0
385
1015
10
Cosine
0.7333
2.015
2
0.8056
0
385
384
10
Cosine
0.8056
0.0
0
0.8011
0
1072
765
11
Cosine
0.8011
1.093
1
0.7899
0
1010
907
10
Cosine
0.7899
1.093
1
0.8641
0
1010
940
10
Cosine
0.8641
0.178
0
0.8404
0
1043
475
34
Cosine
0.8404
187.048
187
0.7736
0
387
940
10
Cosine
0.7736
-0.502
0
0.8923
0
292
281
1
Cosine
0.8923
26.015
26
0.9076
0
339
832
10
Cosine
0.9076
0.0
0
0.9691
0
468
457
34
Cosine
0.9691
0.0
0
0.8707
0
759
150
4
Cosine
0.8707
-0.0
0
0.7866
0
907
940
10
Cosine
0.7866
-28.031
-28
0.954
0
974
389
10
Cosine
0.954