flow_filelinking.yaml 0000644 0000000 0000000 00000012625 14764065440 014002 0 ustar root root - parameter: inputfeatures
target: inputfeatures/mzmine_results_iimn_gnps_quant.csv
- parameter: inputspectra
target: inputspectra/mzmine_results_iimn_gnps.mgf
- parameter: metadata_filename
target: metadata_filename/MetadataFaseOrganicaFolhasPos.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_supplemental_edges
target: input_supplemental_edges/mzmine_results_iimn_gnps_edges_msannotation.csv
input_libraries/ 0000755 0000000 0000000 00000000000 14764065440 012761 5 ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 035763 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 036551 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 034035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14764065440 035553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 033027 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14764065440 030463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 031431 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14764065440 034767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 043034 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14764065440 040151 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14764065440 030645 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 031305 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14764065440 027007 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14764065440 030213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 036763 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.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 14764065440 042145 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 031331 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 035523 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/ECRFS_DB.mgf 0000777 0000000 0000000 00000000000 14764065440 030201 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.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 14764065440 042734 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 037035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14764065440 027713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 035607 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14764065440 031157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14764065440 034565 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14764065440 027455 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14764065440 033755 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 035631 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14764065440 027775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 033545 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14764065440 027213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/CMMC-FOOD-BIOMARKERS.mgf 0000777 0000000 0000000 00000000000 14764065440 033363 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14764065440 030161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 040115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14764065440 034207 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14764065440 033705 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/MCE-DRUG.mgf 0000777 0000000 0000000 00000000000 14764065440 030071 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MCE-DRUG.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 031525 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14764065440 034403 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/MSNLIB-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 032233 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-POSITIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14764065440 034463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14764065440 027605 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14764065440 031335 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14764065440 031341 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0000777 0000000 0000000 00000000000 14764065440 034703 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-N-ACYL-LIPIDS-MASSQL.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 040215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 035213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14764065440 030115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14764065440 036063 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14764065440 031047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 033445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 031425 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14764065440 027253 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14764065440 027047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14764065440 034267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14764065440 035555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/MSNLIB-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14764065440 032133 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14764065440 034765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14764065440 033265 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14764065440 027671 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14764065440 030663 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14764065440 033713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14764065440 030157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14764065440 031247 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14764065440 033105 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_raw_spectra/ 0000755 0000000 0000000 00000000000 14764065440 013317 5 ustar root root input_supplemental_edges/ 0000755 0000000 0000000 00000000000 14764065440 014665 5 ustar root root ././@LongLink 0000644 0000000 0000000 00000000153 00000000000 011601 K ustar root root /data/nf_data/useruploads/tsmatos/Psychotriaviridis_Leaves/mzmine_results_iimn_gnps_edges_msannotation.csv input_supplemental_edges/mzmine_results_iimn_gnps_edges_msannotation.csv 0000777 0000000 0000000 00000000000 14764065440 052577 2/data/nf_data/useruploads/tsmatos/Psychotriaviridis_Leaves/mzmine_results_iimn_gnps_edges_msannotatiustar root root inputfeatures/ 0000755 0000000 0000000 00000000000 14764065440 012464 5 ustar root root inputfeatures/mzmine_results_iimn_gnps_quant.csv 0000777 0000000 0000000 00000000000 14764065440 044243 2/data/nf_data/useruploads/tsmatos/Psychotriaviridis_Leaves/mzmine_results_iimn_gnps_quant.csv ustar root root inputspectra/ 0000755 0000000 0000000 00000000000 14764065440 012307 5 ustar root root inputspectra/mzmine_results_iimn_gnps.mgf 0000777 0000000 0000000 00000000000 14764065440 041402 2/data/nf_data/useruploads/tsmatos/Psychotriaviridis_Leaves/mzmine_results_iimn_gnps.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000004644 14764066153 012053 0 ustar root root
flowchart TB
subgraph " "
v0["Channel.fromPath"]
v1["ready"]
v4["Channel.fromPath"]
v5["Channel.fromPath"]
v9["Channel.fromPath"]
v24["Channel.fromPath"]
v29["Channel.fromPath"]
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v2([filesummary])
subgraph " "
v3[" "]
v8["_spectra_reformatted_ch2"]
v31[" "]
v32[" "]
v34[" "]
end
v6([quantification_table_reformatted])
v7([filter_spectra])
v10([librarySearchData])
v12([librarymergeResults])
v14([summaryLibrary])
v17([librarygetGNPSAnnotations])
v19([networkingGNPSPrepParams])
v21([calculatePairs])
v23([filterNetwork])
v26([createMetadataFile])
v27([calculateGroupings])
v28([enrichClusterSummary])
v30([createNetworkGraphML])
v33([createTallRawData])
v11(( ))
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job_parameters.yaml 0000644 0000000 0000000 00000003045 14764065440 013451 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: dbe73b8583e046b687a37e815e8dd6df
OMETAUSER: tsmatos
create_time: 2025-03-11 09:51:15 PDT-0700
description: GNPS-FBMN_POS_Psychotria viridis_Leaves_mzmine_minmatchedpeaks4
featurefindingtool: MZMINE
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/input_libraries
input_raw_spectra: NO_FILE
input_supplemental_edges: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/input_supplemental_edges
inputfeatures: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/inputfeatures/mzmine_results_iimn_gnps_quant.csv
inputspectra: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/inputspectra
library_analog_max_shift: '1999'
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '4'
library_topk: '1'
metadata_filename: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/metadata_filename/MetadataFaseOrganicaFolhasPos.csv
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '4'
normalization: None
pm_tolerance: '0.02'
precursor_filter: '1'
publishdir: /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df
task: dbe73b8583e046b687a37e815e8dd6df
topology_maxcomponent: '100'
topology_topk: '10'
window_filter: '1'
workflow_version: SERVER:2025.02.12;WORKFLOW:2025.01.24
workflowname: feature_based_molecular_networking_workflow
job_report.html 0000644 0000000 0000000 00013774730 14764066153 012651 0 ustar root root
[hopeful_curry] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[hopeful_curry]
Workflow execution completed successfully!
Run times
11-Mar-2025 16:51:19 - 11-Mar-2025 16:56:45
( duration: 5m 26s )
143 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/dbe73b8583e046b687a37e815e8dd6df/job_parameters.yaml -w /data/nf_data/server/nf_work/dbe73b8583e046b687a37e815e8dd6df -with-report /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_report.html -with-timeline /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/dbe73b8583e046b687a37e815e8dd6df' -c /app/launchserver/nextflow_slurm.config
CPU-Hours
0.3
Launch directory
/data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df
Work directory
/data/nf_data/server/nf_work/dbe73b8583e046b687a37e815e8dd6df
Project directory
/app/workflows_user/feature_based_molecular_networking_workflow
Script name
nf_workflow.nf
Script ID
b2294b5da7da718e7287b0a5638fc910
Workflow session
5cf23fd7-b869-4ebf-91eb-a1343d5d21de
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 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 00001071777 14764066153 013142 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14764065440 013206 5 ustar root root metadata_filename/MetadataFaseOrganicaFolhasPos.csv 0000777 0000000 0000000 00000000000 14764065440 043503 2/data/nf_data/useruploads/tsmatos/Psychotriaviridis_Leaves/MetadataFaseOrganicaFolhasPos.csv ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000112711 14764066153 013546 0 ustar root root
N E X T F L O W ~ version 24.04.4
Launching `/app/workflows_user/feature_based_molecular_networking_workflow/nf_workflow.nf` [hopeful_curry] DSL2 - revision: b2294b5da7
WARN: java.net.ConnectException: Connection refused
[- ] filesummary -
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executor > slurm (6)
[- ] filesummary | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
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[c2/98effa] summaryLibrary (6) | 0 of 65
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executor > slurm (17)
[- ] filesummary | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
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[d9/0fc91d] summaryLibrary (17) | 0 of 65
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[- ] createMetadataFile | 0 of 1
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[- ] createTallRawData -
executor > slurm (26)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
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[7a/e651e0] summaryLibrary (14) | 0 of 65
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[- ] createMetadataFile | 0 of 1
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[- ] enrichClusterSummary -
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[- ] createTallRawData -
executor > slurm (34)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
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[79/fbf144] summaryLibrary (29) | 0 of 65
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[f4/64bde8] createMetadataFile | 0 of 1
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executor > slurm (42)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
[- ] librarySearchData -
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[7b/091aa4] summaryLibrary (40) | 0 of 65
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[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[- ] createTallRawData -
executor > slurm (51)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
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[88/c785c8] summaryLibrary (48) | 0 of 65
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[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[- ] createTallRawData -
executor > slurm (59)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
[- ] librarySearchData -
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[19/3ae297] summaryLibrary (56) | 0 of 65
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[- ] networkingGNPSPrepParams -
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[- ] createTallRawData -
executor > slurm (66)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
[- ] librarySearchData -
[- ] librarymergeResults -
[77/8ee5da] summaryLibrary (62) | 0 of 65
[- ] librarygetGNPSAnnotations -
[- ] networkingGNPSPrepParams -
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[- ] createTallRawData -
executor > slurm (68)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
[- ] librarySearchData -
[- ] librarymergeResults -
[9d/6d0fea] summaryLibrary (65) | 0 of 65
[- ] librarygetGNPSAnnotations -
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[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[- ] createTallRawData -
executor > slurm (68)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 0 of 1
[- ] filter_spectra -
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[9d/6d0fea] summaryLibrary (65) | 0 of 65
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[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 0 of 1
[- ] calculateGroupings -
[- ] enrichClusterSummary -
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[- ] createTallRawData -
executor > slurm (70)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 0 of 1
[- ] librarySearchData -
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[5f/a917c2] summaryLibrary (10) | 14 of 65
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[f4/64bde8] createMetadataFile | 0 of 1
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[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 0 of 1
executor > slurm (70)
[a3/bff00d] filesummary (1) | 0 of 1
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 0 of 1
[- ] librarySearchData -
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[5f/a917c2] summaryLibrary (10) | 14 of 65
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[f4/64bde8] createMetadataFile | 0 of 1
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[7a/df472b] createTallRawData (1) | 0 of 1
executor > slurm (70)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 0 of 1
[- ] librarySearchData -
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[8d/c24763] summaryLibrary (41) | 41 of 65
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[f4/64bde8] createMetadataFile | 1 of 1 ✔
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[7a/df472b] createTallRawData (1) | 0 of 1
executor > slurm (71)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 0 of 1
[- ] librarySearchData -
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[9d/6d0fea] summaryLibrary (65) | 63 of 65
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[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
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[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (71)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[- ] librarySearchData -
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[b2/897059] summaryLibrary (54) | 65 of 65 ✔
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[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
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[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (79)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[94/09c25e] librarySearchData (13) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
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[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
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[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (90)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[53/03385b] librarySearchData (12) | 0 of 65
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[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
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[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (102)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[be/195332] librarySearchData (9) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
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[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (108)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[86/c30ae1] librarySearchData (33) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (113)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[bd/b78731] librarySearchData (40) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (122)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[97/cebfb2] librarySearchData (51) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
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[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (130)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[1f/d7cbd4] librarySearchData (61) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (137)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[ca/7a7f23] librarySearchData (58) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 0 of 1
[- ] calculatePairs -
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 0 of 1
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (138)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[ca/7a7f23] librarySearchData (58) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 0 of 1
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (138)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[ca/7a7f23] librarySearchData (58) | 0 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 0 of 1
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (138)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[01/784bfe] librarySearchData (64) | 43 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 0 of 1
[- ] filterNetwork -
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[e0/ca8790] librarySearchData (56) | 45 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 0 of 1
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[fb/ee1bfd] librarySearchData (37) | 50 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[ca/7a7f23] librarySearchData (58) | 53 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[3b/27d818] librarySearchData (30) | 57 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[5d/9900be] librarySearchData (14) | 58 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[b0/fdcc34] librarySearchData (15) | 59 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[be/195332] librarySearchData (9) | 61 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[bd/b78731] librarySearchData (40) | 62 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[da/f6654e] librarySearchData (23) | 63 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (139)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[53/03385b] librarySearchData (12) | 64 of 65
[- ] librarymergeResults -
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (140)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 0 of 1
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[- ] librarygetGNPSAnnotations -
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (141)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 0 of 1
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (141)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 0 of 1
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (141)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[- ] enrichClusterSummary -
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (142)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[c9/9e54cc] enrichClusterSummary (1) | 0 of 1
[- ] createNetworkGraphML -
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (142)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[c9/9e54cc] enrichClusterSummary (1) | 1 of 1 ✔
[- ] createNetworkGraphML | 0 of 1
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (143)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[c9/9e54cc] enrichClusterSummary (1) | 1 of 1 ✔
[e9/bdb166] createNetworkGraphML (1) | 0 of 1
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (143)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[c9/9e54cc] enrichClusterSummary (1) | 1 of 1 ✔
[e9/bdb166] createNetworkGraphML (1) | 1 of 1 ✔
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
executor > slurm (143)
[a3/bff00d] filesummary (1) | 1 of 1 ✔
[0f/14c365] qua…tion_table_reformatted (1) | 1 of 1 ✔
[bd/2cfe10] filter_spectra (1) | 1 of 1 ✔
[2c/e32137] librarySearchData (54) | 65 of 65 ✔
[38/bfa18a] librarymergeResults | 1 of 1 ✔
[b2/897059] summaryLibrary (54) | 65 of 65 ✔
[f0/1c8520] librarygetGNPSAnnotations (1) | 1 of 1 ✔
[99/549c3c] networkingGNPSPrepParams (1) | 1 of 1 ✔
[80/be48ac] calculatePairs (1) | 1 of 1 ✔
[da/139636] filterNetwork (1) | 1 of 1 ✔
[f4/64bde8] createMetadataFile | 1 of 1 ✔
[b4/6ad86c] calculateGroupings (1) | 1 of 1 ✔
[c9/9e54cc] enrichClusterSummary (1) | 1 of 1 ✔
[e9/bdb166] createNetworkGraphML (1) | 1 of 1 ✔
[7a/df472b] createTallRawData (1) | 1 of 1 ✔
WARN: java.net.ConnectException: Connection refused
Completed at: 11-Mar-2025 16:56:46
Duration : 5m 27s
CPU hours : 0.3
Succeeded : 143
nf_cmd.sh 0000644 0000000 0000000 00000001201 14764065440 011342 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/dbe73b8583e046b687a37e815e8dd6df/job_parameters.yaml -w /data/nf_data/server/nf_work/dbe73b8583e046b687a37e815e8dd6df -with-report /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_report.html -with-timeline /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/dbe73b8583e046b687a37e815e8dd6df/job_dag.html -with-weblog http://localhost:4000/nf_weblog/dbe73b8583e046b687a37e815e8dd6df -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14764066133 011611 5 ustar root root nf_output/GNPS-SELLECKCHEM-FDA-PART2.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 016613 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 020333 0 ustar root root
nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 017105 0 ustar root root
nf_output/GNPS-FAULKNERLEGACY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015757 0 ustar root root
nf_output/PSU-MSMLS.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 014451 0 ustar root root
nf_output/PNNL-LIPIDS-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 016107 0 ustar root root
nf_output/ECRFS_DB.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014325 0 ustar root root
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14764065476 013765 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000503310 14764065476 017503 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
16 67 27.995 0.000 0.9708 0.8023 1
27 35 15.994 0.000 0.7757 0.6163 1
27 49 272.069 0.000 0.7148 0.5909 1
35 49 256.074 0.000 0.7215 0.6750 1
35 74 272.069 0.000 0.7502 0.7181 1
40 47 15.995 0.000 0.7978 0.7003 1
40 49 31.989 0.000 0.7028 0.6047 1
40 83 305.090 0.000 0.7082 0.5576 1
47 49 15.994 0.000 0.8825 0.8205 1
47 74 31.988 0.000 0.7776 0.7111 1
49 74 15.995 0.000 0.8460 0.7823 1
67 73 -1.003 0.000 0.8577 0.8616 1
70 102 -147.021 0.000 0.8513 0.5425 1
70 117 -163.016 0.000 0.9560 0.7354 1
82 98 -14.016 0.000 0.8853 0.6345 1
82 117 132.042 0.000 0.8653 0.5398 1
82 125 162.053 0.000 0.8317 0.5250 1
83 99 15.995 0.000 0.8286 0.7410 1
83 103 31.990 0.000 0.7316 0.7418 1
98 117 146.058 0.000 0.9082 0.7153 1
98 125 176.068 0.000 0.8295 0.5922 1
99 103 15.995 0.000 0.8421 0.7808 1
99 118 31.990 0.000 0.7920 0.7416 1
102 117 -15.995 0.000 0.8441 0.5499 1
103 118 15.995 0.000 0.9217 0.9014 1
115 120 -15.995 0.000 0.9533 0.8585 1
115 122 15.995 0.000 0.9354 0.8040 1
115 174 -31.990 0.000 0.8085 0.7452 1
117 125 30.011 0.000 0.9098 0.6295 1
120 122 31.990 0.000 0.9607 0.8722 1
120 174 -15.995 0.000 0.7845 0.7658 1
122 131 14.016 0.000 0.8570 0.6636 1
122 174 -47.985 0.000 0.7152 0.6101 1
126 693 145.026 0.000 0.7060 0.6320 1
131 183 -1.046 0.000 0.7312 0.6241 1
148 158 28.031 0.000 0.8459 0.6565 1
150 235 162.053 0.000 0.7726 0.6946 1
165 183 -3.001 0.000 0.7631 0.4142 1
165 193 224.108 0.000 0.7010 0.5246 1
169 183 24.018 0.000 0.7566 0.4179 1
170 280 162.053 0.000 0.8902 0.8241 1
181 189 1.003 0.000 0.8625 0.7302 1
181 195 15.995 0.000 0.8310 0.6128 1
181 218 14.992 0.000 0.8224 0.7807 1
181 238 -65.007 0.000 0.7301 0.4833 1
189 193 15.995 0.000 0.8514 0.6233 1
189 195 14.992 0.000 0.8083 0.6093 1
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1091 1316 0.000 0.000 0.9366 0.9183 1
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1093 1143 0.000 0.000 0.8207 0.6175 1
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1093 1240 -2.016 0.000 0.8073 0.5136 1
1093 1265 -2.016 0.000 0.8300 0.7183 1
1095 1111 84.094 0.000 0.7684 0.6372 1
1095 1172 84.094 0.000 0.7235 0.5858 1
1095 1219 -100.089 0.000 0.8145 0.6526 1
1095 1268 26.052 0.000 0.7022 0.6216 1
1095 1288 -54.047 0.000 0.7655 0.6950 1
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1095 1317 -56.063 0.000 0.7026 0.6573 1
1095 1319 -54.047 0.000 0.7667 0.6480 1
1095 1330 -54.047 0.000 0.7542 0.6819 1
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1095 1511 -84.094 0.000 0.8189 0.7383 1
1095 1755 -293.224 0.000 0.7870 0.6480 1
1096 1308 324.106 0.000 0.7297 0.5798 1
1098 1176 274.193 0.000 0.7648 0.6577 1
1098 1202 0.000 0.000 0.8565 0.7927 1
1098 1206 15.998 0.000 0.8068 0.7500 1
1098 1221 34.005 0.000 0.7968 0.5981 1
1098 1222 15.998 0.000 0.7184 0.6383 1
1098 1223 17.003 0.000 0.7691 0.6257 1
1098 1329 234.162 0.000 0.7552 0.6206 1
1098 1335 208.146 0.000 0.7307 0.6797 1
1098 1352 208.146 0.000 0.8230 0.6860 1
1098 1367 17.003 0.000 0.7626 0.6577 1
1099 1390 -42.047 0.000 0.7315 0.7139 1
1099 1514 -70.078 0.000 0.7678 0.6780 1
1100 1277 -28.031 0.000 0.9858 0.9127 1
1100 1349 -248.177 0.000 0.8217 0.8471 1
1100 1467 -254.167 0.000 0.7583 0.6472 1
1100 1549 -256.183 0.000 0.8165 0.9573 1
1100 1650 -258.198 0.000 0.8048 0.8952 1
1100 1655 -232.182 0.000 0.7979 0.7529 1
1100 1779 -272.214 0.000 0.7978 0.7284 1
1100 1783 -234.198 0.000 0.7957 0.7637 1
1100 1793 -260.213 0.000 0.7947 0.7722 1
1100 1828 -260.214 0.000 0.7560 0.6472 1
1100 1875 -274.230 0.000 0.8132 0.9127 1
1100 1897 -210.198 0.000 0.8086 0.8319 1
1100 1900 -236.214 0.000 0.7975 0.8218 1
1100 1903 -262.229 0.000 0.8128 0.9573 1
1100 1918 -262.229 0.000 0.7526 0.6026 1
1100 1955 -288.246 0.000 0.7149 0.6026 1
1100 1969 -250.230 0.000 0.7514 0.6026 1
1100 1982 -276.245 0.000 0.8012 0.9127 1
1100 2007 -264.245 0.000 0.8084 0.9437 1
1103 1193 0.000 0.000 0.9919 0.9112 1
1103 1795 -225.177 0.000 0.9872 0.8323 1
1103 1842 -277.126 0.000 0.9905 0.8996 1
1106 1135 15.974 0.000 0.7411 0.4319 1
1106 1178 0.000 0.000 0.8899 0.7691 1
1106 1179 15.974 0.000 0.7079 0.3486 1
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1107 1127 -59.074 0.000 0.8122 0.7027 1
1107 1180 -17.027 0.000 0.9113 0.8259 1
1107 1185 0.000 0.000 0.9934 0.9759 1
1107 1195 -220.215 0.000 0.8040 0.6419 1
1107 1288 -125.157 0.000 0.7593 0.6147 1
1107 1319 -125.157 0.000 0.7286 0.6362 1
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1107 1755 -364.334 0.000 0.7088 0.6211 1
1110 1182 0.000 0.000 0.9063 0.8666 1
1111 1113 -46.005 0.000 0.7553 0.6282 1
1111 1172 0.000 0.000 0.9140 0.8593 1
1111 1177 -46.005 0.000 0.8010 0.6768 1
1111 1219 -184.183 0.000 0.7158 0.6740 1
1111 1315 -261.230 0.000 0.7215 0.6234 1
1111 1330 -138.141 0.000 0.7765 0.6913 1
1111 1386 -140.156 0.000 0.7609 0.6868 1
1111 1413 -140.156 0.000 0.7713 0.6438 1
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1113 1177 0.000 0.000 0.9236 0.8953 1
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1115 1190 0.000 0.000 0.9783 0.8771 1
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1116 1186 545.465 0.000 0.8775 0.7975 1
1116 1554 198.158 0.000 0.7004 0.5696 1
1116 1737 135.074 0.000 0.7182 0.6368 1
1116 1754 287.194 0.000 0.7114 0.6151 1
1116 2112 151.069 0.000 0.7086 0.6028 1
1117 1135 385.319 0.000 0.9122 0.7597 1
1117 1179 385.319 0.000 0.9238 0.8737 1
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1121 1268 -28.031 0.000 0.8063 0.7268 1
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1121 1330 -108.130 0.000 0.7188 0.6375 1
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1122 1171 -18.011 0.000 0.7005 0.6567 1
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1126 2339 -13.907 0.000 0.8161 0.6626 1
1127 1180 42.047 0.000 0.8842 0.8092 1
1127 1185 59.074 0.000 0.8130 0.7027 1
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1130 1193 -28.031 0.000 0.9783 0.8697 1
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1149 1786 -220.219 0.000 0.9803 0.9556 1
1149 1810 -409.260 0.000 0.7022 0.6728 1
1149 2062 -220.219 0.000 0.9790 0.9193 1
1149 2132 -248.250 0.000 0.9840 0.9618 1
1149 2208 -276.281 0.000 0.8641 0.8244 1
1149 2216 -353.329 0.000 0.7002 0.5189 1
1149 2303 -409.392 0.000 0.7115 0.5935 1
1150 1308 -28.031 0.000 0.8963 0.8333 1
1150 1600 -488.244 0.000 0.7024 0.4898 1
1150 1706 -420.251 0.000 0.7441 0.5330 1
1150 1731 -464.244 0.000 0.8479 0.6329 1
1150 1786 -203.193 0.000 0.8204 0.7985 1
1150 1835 -414.261 0.000 0.8516 0.7982 1
1150 1881 -562.335 0.000 0.7573 0.6894 1
1150 2062 -203.192 0.000 0.8089 0.7985 1
1150 2068 -238.230 0.000 0.8761 0.8199 1
1150 2132 -231.223 0.000 0.8016 0.7985 1
1150 2136 -266.261 0.000 0.8434 0.7414 1
1150 2202 -294.292 0.000 0.7546 0.6792 1
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1156 1220 -171.199 0.000 0.7122 0.5547 1
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1156 1288 -80.099 0.000 0.8088 0.7252 1
1156 1315 -203.189 0.000 0.7030 0.5040 1
1156 1316 -0.000 0.000 0.9885 0.9710 1
1156 1319 -80.099 0.000 0.8324 0.7081 1
1156 1330 -80.099 0.000 0.7621 0.6699 1
1156 1391 -65.088 0.000 0.7422 0.6070 1
1156 1511 -110.146 0.000 0.7027 0.6052 1
1156 1605 -317.261 0.000 0.7807 0.6840 1
1156 1755 -319.276 0.000 0.7207 0.5547 1
1159 1176 0.000 0.000 0.7342 0.7009 1
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1160 1161 -17.026 0.000 0.9733 0.9402 1
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1167 1259 162.053 0.000 0.8228 0.7683 1
1167 1341 21.984 0.000 0.8083 0.7139 1
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1176 1329 -40.031 0.000 0.7650 0.7368 1
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1177 1315 -215.225 0.000 0.7070 0.5366 1
1178 1179 15.974 0.000 0.7253 0.4148 1
1179 1194 -385.319 0.000 0.9360 0.8154 1
1179 1307 -28.034 0.000 0.8197 0.6789 1
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1180 1186 2.016 0.000 0.8055 0.7615 1
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1195 1288 95.058 0.000 0.7195 0.4893 1
1195 1315 -28.031 0.000 0.8281 0.7943 1
1195 1319 95.058 0.000 0.7111 0.5703 1
1195 1330 95.058 0.000 0.7259 0.5226 1
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1195 1605 -142.103 0.000 0.7859 0.6487 1
1195 1755 -144.119 0.000 0.7725 0.6338 1
1202 1206 15.997 0.000 0.8406 0.7298 1
1202 1221 34.005 0.000 0.7581 0.5956 1
1202 1352 208.146 0.000 0.7217 0.6263 1
1204 1210 -182.079 0.000 0.7726 0.6085 1
1204 1212 0.000 0.000 0.8884 0.7193 1
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1204 1787 -298.214 0.000 0.7197 0.5950 1
1204 1829 -302.261 0.000 0.8310 0.7284 1
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1204 2054 -448.337 0.000 0.7299 0.5839 1
1204 2056 -476.365 0.000 0.7814 0.7615 1
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1206 1352 192.149 0.000 0.7384 0.5787 1
1207 1223 0.000 0.000 0.7463 0.6023 1
1210 1212 182.079 0.000 0.8650 0.8196 1
1210 1268 260.163 0.000 0.7452 0.6426 1
1210 1288 180.064 0.000 0.8210 0.6585 1
1210 1315 56.974 0.000 0.7513 0.6177 1
1210 1316 260.162 0.000 0.7576 0.6643 1
1210 1319 180.064 0.000 0.8686 0.8196 1
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1212 1330 -2.016 0.000 0.8428 0.7635 1
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1212 1755 -241.193 0.000 0.7708 0.7801 1
1212 1829 -302.261 0.000 0.7787 0.6940 1
1212 1973 -218.204 0.000 0.7589 0.6173 1
1212 2050 -234.199 0.000 0.7459 0.6227 1
1212 2112 -286.266 0.000 0.8037 0.6154 1
1212 2301 -432.339 0.000 0.7399 0.5207 1
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1219 1315 -77.048 0.000 0.7360 0.6223 1
1219 1316 126.141 0.000 0.7953 0.6872 1
1219 1319 46.042 0.000 0.8297 0.8161 1
1219 1330 46.042 0.000 0.7563 0.6498 1
1219 1386 44.026 0.000 0.7461 0.6008 1
1219 1391 61.053 0.000 0.8325 0.6993 1
1219 1413 44.026 0.000 0.7612 0.5976 1
1219 1511 15.995 0.000 0.7692 0.6052 1
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1219 1742 -167.120 0.000 0.7886 0.7484 1
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1219 2232 -192.188 0.000 0.7087 0.6482 1
1220 1268 171.199 0.000 0.7147 0.5715 1
1220 1288 91.100 0.000 0.7428 0.5538 1
1220 1316 171.199 0.000 0.7216 0.5796 1
1220 1319 91.100 0.000 0.7691 0.6850 1
1220 1391 106.111 0.000 0.7827 0.6057 1
1220 1605 -146.062 0.000 0.7689 0.6924 1
1220 1755 -148.077 0.000 0.7542 0.6625 1
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1221 1329 200.157 0.000 0.8156 0.7376 1
1221 1352 174.141 0.000 0.7437 0.6430 1
1221 1367 -17.003 0.000 0.7725 0.6570 1
1222 1223 1.005 0.000 0.7877 0.7449 1
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1223 1367 -0.000 0.000 0.8308 0.7580 1
1227 1273 -14.016 0.000 0.8546 0.5895 1
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1245 1472 -146.058 0.000 0.7268 0.6175 1
1245 1508 18.011 0.000 0.8069 0.7607 1
1245 1533 195.075 0.000 0.7609 0.7158 1
1245 1534 15.995 0.000 0.7804 0.7101 1
1245 1661 178.048 0.000 0.7469 0.6947 1
1245 1981 -98.161 0.000 0.7584 0.7186 1
1245 2025 -100.176 0.000 0.7459 0.6964 1
1255 1507 18.010 0.000 0.7973 0.6791 1
1255 1617 13.979 0.000 0.7509 0.5568 1
1255 1765 37.979 0.000 0.7702 0.6216 1
1259 1441 -144.042 0.000 0.8036 0.7799 1
1259 1472 -146.058 0.000 0.7362 0.6098 1
1259 1508 18.011 0.000 0.8064 0.7324 1
1259 1534 15.995 0.000 0.7652 0.6735 1
1259 1586 180.063 0.000 0.7291 0.6544 1
1259 1661 178.048 0.000 0.7759 0.6947 1
1259 1981 -98.161 0.000 0.7384 0.6929 1
1259 2073 -244.219 0.000 0.7393 0.6337 1
1268 1288 -80.099 0.000 0.8342 0.7485 1
1268 1315 -203.189 0.000 0.7189 0.5296 1
1268 1316 -0.000 0.000 0.9632 0.9505 1
1268 1319 -80.099 0.000 0.8402 0.7333 1
1268 1330 -80.099 0.000 0.7705 0.6930 1
1268 1391 -65.088 0.000 0.7534 0.6301 1
1268 1413 -82.115 0.000 0.7052 0.5976 1
1268 1511 -110.146 0.000 0.7137 0.6052 1
1268 1605 -317.261 0.000 0.7876 0.7036 1
1268 1755 -319.276 0.000 0.7376 0.5823 1
1269 1271 -45.058 0.000 0.9843 1.0000 1
1269 1690 -56.063 0.000 0.7395 0.6355 1
1271 1690 -11.005 0.000 0.7327 0.6355 1
1277 1349 -220.146 0.000 0.8410 0.8858 1
1277 1467 -226.136 0.000 0.7686 0.6432 1
1277 1549 -228.151 0.000 0.8237 0.9248 1
1277 1650 -230.167 0.000 0.8147 0.8412 1
1277 1655 -204.151 0.000 0.8197 0.7623 1
1277 1779 -244.183 0.000 0.8166 0.7247 1
1277 1783 -206.167 0.000 0.8170 0.7725 1
1277 1793 -232.182 0.000 0.8145 0.7700 1
1277 1828 -232.182 0.000 0.7675 0.6432 1
1277 1875 -246.198 0.000 0.8324 0.9500 1
1277 1897 -182.167 0.000 0.8286 0.8338 1
1277 1900 -208.182 0.000 0.8155 0.8121 1
1277 1903 -234.198 0.000 0.8170 0.9107 1
1277 1918 -234.198 0.000 0.7747 0.6432 1
1277 1955 -260.214 0.000 0.7493 0.6932 1
1277 1969 -222.199 0.000 0.7738 0.6432 1
1277 1982 -248.214 0.000 0.8208 0.9459 1
1277 2007 -236.214 0.000 0.8150 0.8697 1
1282 1409 -28.031 0.000 0.8366 0.6369 1
1287 1320 -14.016 0.000 0.9018 0.6951 1
1287 1414 -28.031 0.000 0.9796 0.7648 1
1288 1315 -123.090 0.000 0.7299 0.5058 1
1288 1316 80.099 0.000 0.8126 0.7252 1
1288 1319 0.000 0.000 0.9478 0.7938 1
1288 1330 -0.000 0.000 0.8969 0.7982 1
1288 1391 15.011 0.000 0.9026 0.8233 1
1288 1511 -30.047 0.000 0.7996 0.7130 1
1288 1562 -73.057 0.000 0.7036 0.5715 1
1288 1605 -237.162 0.000 0.8844 0.7267 1
1288 1652 -108.094 0.000 0.7614 0.6973 1
1288 1668 -91.067 0.000 0.7127 0.5987 1
1288 1754 -148.125 0.000 0.7248 0.6871 1
1288 1755 -239.177 0.000 0.8391 0.6474 1
1288 1894 -298.214 0.000 0.7166 0.6283 1
1288 2112 -284.250 0.000 0.7236 0.6609 1
1308 1786 -175.161 0.000 0.7558 0.7307 1
1308 2062 -175.161 0.000 0.7454 0.7307 1
1308 2068 -210.198 0.000 0.8276 0.7234 1
1308 2132 -203.192 0.000 0.8010 0.8249 1
1308 2136 -238.230 0.000 0.8488 0.7109 1
1308 2202 -266.261 0.000 0.8138 0.6887 1
1308 2208 -231.223 0.000 0.7456 0.7525 1
1315 1316 203.189 0.000 0.7320 0.5462 1
1315 1319 123.090 0.000 0.7739 0.6398 1
1315 1330 123.090 0.000 0.7760 0.5763 1
1315 1391 138.101 0.000 0.7610 0.5543 1
1315 1605 -114.072 0.000 0.8234 0.7039 1
1315 1755 -116.088 0.000 0.8207 0.6978 1
1316 1319 -80.099 0.000 0.8347 0.7289 1
1316 1330 -80.099 0.000 0.7743 0.7032 1
1316 1391 -65.088 0.000 0.7625 0.6385 1
1316 1413 -82.114 0.000 0.7073 0.5976 1
1316 1511 -110.146 0.000 0.7138 0.6052 1
1316 1605 -317.261 0.000 0.7938 0.7097 1
1316 1755 -319.276 0.000 0.7490 0.5915 1
1317 1391 17.026 0.000 0.7085 0.6588 1
1317 1511 -28.031 0.000 0.7057 0.6539 1
1317 1755 -237.162 0.000 0.7392 0.6906 1
1319 1330 -0.000 0.000 0.8782 0.7583 1
1319 1391 15.011 0.000 0.8959 0.7665 1
1319 1511 -30.047 0.000 0.8227 0.6909 1
1319 1605 -237.162 0.000 0.9029 0.8779 1
1319 1652 -108.094 0.000 0.7447 0.5688 1
1319 1755 -239.177 0.000 0.8742 0.8183 1
1319 1894 -298.214 0.000 0.7280 0.5827 1
1319 2112 -284.250 0.000 0.7031 0.5192 1
1323 1329 0.000 0.000 0.7138 0.6447 1
1323 1335 -26.016 0.000 0.7929 0.6541 1
1329 1352 -26.016 0.000 0.7839 0.7503 1
1329 1367 -217.159 0.000 0.7010 0.6358 1
1330 1391 15.011 0.000 0.8301 0.7570 1
1330 1511 -30.047 0.000 0.7766 0.6837 1
1330 1562 -73.057 0.000 0.7412 0.5791 1
1330 1605 -237.162 0.000 0.8631 0.7361 1
1330 1652 -108.094 0.000 0.7878 0.6983 1
1330 1668 -91.067 0.000 0.7077 0.5626 1
1330 1737 -300.245 0.000 0.7172 0.6624 1
1330 1754 -148.125 0.000 0.7406 0.6624 1
1330 1755 -239.177 0.000 0.8110 0.6849 1
1330 1829 -300.245 0.000 0.7234 0.6677 1
1330 1894 -298.214 0.000 0.7286 0.6256 1
1330 1973 -216.188 0.000 0.7120 0.6620 1
1330 2050 -232.183 0.000 0.7088 0.6518 1
1330 2112 -284.250 0.000 0.7473 0.6550 1
1335 1352 0.000 0.000 0.7758 0.7319 1
1340 1341 -359.143 0.000 0.7466 0.6361 1
1342 1775 13.979 0.000 0.7451 0.4600 1
1342 2001 9.948 0.000 0.7255 0.6227 1
1346 1423 -0.000 0.000 0.9648 0.8749 1
1346 1426 -0.000 0.000 0.9568 0.8146 1
1346 1456 14.016 0.000 0.8205 0.7877 1
1352 1940 -178.230 0.000 0.7011 0.6326 1
1376 1378 -278.297 0.000 0.7753 0.5951 1
1378 1666 -240.090 0.000 0.7014 0.3280 1
1378 1891 -226.111 0.000 0.7203 0.3810 1
1383 1441 -96.075 0.000 0.7886 0.5969 1
1383 1472 -98.091 0.000 0.7539 0.4756 1
1383 1508 65.978 0.000 0.7867 0.5524 1
1383 1533 243.041 0.000 0.7438 0.5242 1
1383 1534 63.962 0.000 0.8018 0.5437 1
1383 1537 21.984 0.000 0.7555 0.5207 1
1383 1554 283.036 0.000 0.7240 0.7090 1
1383 1586 228.030 0.000 0.9027 0.7813 1
1383 1618 61.946 0.000 0.7325 0.6029 1
1383 1661 226.015 0.000 0.8114 0.5636 1
1383 1787 223.999 0.000 0.8078 0.5852 1
1383 1859 45.915 0.000 0.7165 0.5245 1
1383 1904 247.999 0.000 0.7953 0.6310 1
1383 2073 -196.252 0.000 0.7328 0.4690 1
1383 2176 -32.184 0.000 0.7299 0.5372 1
1383 2191 -35.203 0.000 0.7283 0.5301 1
1383 2192 -34.199 0.000 0.7571 0.5606 1
1383 2248 -36.214 0.000 0.7431 0.5608 1
1383 2284 -38.229 0.000 0.7141 0.5221 1
1383 2289 -12.215 0.000 0.7253 0.5591 1
1383 2309 -52.246 0.000 0.7577 0.7086 1
1384 1385 320.308 0.000 0.7359 0.7321 1
1384 1386 337.334 0.000 0.7183 0.6682 1
1384 1394 26.015 0.000 0.7822 0.7551 1
1384 1413 337.334 0.000 0.7540 0.7400 1
1385 1386 17.027 0.000 0.8347 0.7025 1
1385 1391 34.053 0.000 0.7277 0.5949 1
1385 1413 17.027 0.000 0.8670 0.7748 1
1385 1755 -220.135 0.000 0.7044 0.5169 1
1386 1391 17.026 0.000 0.7756 0.6645 1
1386 1413 0.000 0.000 0.9276 0.8470 1
1386 1511 -28.031 0.000 0.8051 0.7217 1
1386 1742 -211.146 0.000 0.7165 0.5459 1
1386 1755 -237.162 0.000 0.7661 0.6097 1
1390 1514 -28.031 0.000 0.9095 0.7868 1
1390 1687 -56.062 0.000 0.9013 0.7132 1
1391 1413 -17.026 0.000 0.8025 0.7027 1
1391 1511 -45.058 0.000 0.7994 0.6838 1
1391 1605 -252.173 0.000 0.8641 0.7082 1
1391 1652 -123.105 0.000 0.7116 0.6492 1
1391 1668 -106.078 0.000 0.7471 0.6326 1
1391 1754 -163.136 0.000 0.7297 0.7016 1
1391 1755 -254.188 0.000 0.9217 0.7652 1
1391 2050 -247.194 0.000 0.7134 0.6798 1
1391 2112 -299.261 0.000 0.7236 0.6590 1
1394 1437 102.141 0.000 0.7021 0.4853 1
1400 1450 162.053 0.000 0.8131 0.5296 1
1400 1553 21.984 0.000 0.8854 0.6248 1
1400 1614 179.082 0.000 0.7772 0.6278 1
1400 1628 19.969 0.000 0.7265 0.5009 1
1400 2176 -16.180 0.000 0.7287 0.4277 1
1400 2190 -23.150 0.000 0.7300 0.5674 1
1400 2192 -18.195 0.000 0.7995 0.4423 1
1400 2309 -36.242 0.000 0.7178 0.5198 1
1413 1511 -28.031 0.000 0.8321 0.7837 1
1413 1755 -237.162 0.000 0.7779 0.5943 1
1418 1490 0.000 0.000 0.9222 0.9009 1
1418 1505 0.000 0.000 0.7687 0.6473 1
1418 1694 0.000 0.000 0.9379 0.8634 1
1422 1443 162.053 0.000 0.8045 0.6211 1
1423 1426 0.000 0.000 0.9723 0.8558 1
1423 1456 14.016 0.000 0.8109 0.7199 1
1426 1456 14.016 0.000 0.7998 0.6664 1
1441 1472 -2.016 0.000 0.8840 0.7301 1
1441 1508 162.053 0.000 0.9201 0.8274 1
1441 1533 339.117 0.000 0.7949 0.7468 1
1441 1534 160.037 0.000 0.8596 0.7382 1
1441 1584 21.984 0.000 0.8087 0.6939 1
1441 1586 324.106 0.000 0.8712 0.7610 1
1441 1618 158.021 0.000 0.7511 0.6698 1
1441 1647 19.969 0.000 0.8120 0.7302 1
1441 1657 -6.047 0.000 0.8451 0.8236 1
1441 1661 322.090 0.000 0.8582 0.7460 1
1441 1772 -20.063 0.000 0.8027 0.6852 1
1441 1787 320.074 0.000 0.7787 0.7020 1
1441 1826 -8.063 0.000 0.8349 0.7976 1
1441 2052 45.880 0.000 0.7161 0.7258 1
1441 2073 -100.177 0.000 0.7969 0.6618 1
1441 2169 -78.192 0.000 0.7006 0.6418 1
1441 2176 63.891 0.000 0.7448 0.6927 1
1442 1470 -2.016 0.000 0.7965 0.6411 1
1442 1551 -4.031 0.000 0.8306 0.7570 1
1442 1585 21.985 0.000 0.7497 0.5798 1
1442 1638 19.969 0.000 0.8323 0.6288 1
1442 1654 -6.047 0.000 0.8676 0.8182 1
1442 1705 184.038 0.000 0.7502 0.6667 1
1442 1747 5.953 0.000 0.8720 0.8182 1
1442 1771 -20.062 0.000 0.8471 0.6574 1
1442 1825 -8.062 0.000 0.8549 0.6706 1
1443 1472 162.053 0.000 0.7180 0.5796 1
1444 1823 -57.987 0.000 0.8351 0.6751 1
1444 1923 -132.006 0.000 0.8274 0.7540 1
1444 2019 -206.025 0.000 0.7904 0.6310 1
1444 2089 -281.045 0.000 0.7482 0.6024 1
1444 2091 -280.044 0.000 0.8539 0.6631 1
1444 2123 -355.063 0.000 0.7197 0.4760 1
1444 2131 -354.062 0.000 0.8236 0.6124 1
1444 2179 -428.082 0.000 0.8004 0.5704 1
1444 2180 -429.082 0.000 0.7120 0.4514 1
1444 2221 -503.101 0.000 0.7443 0.4664 1
1444 2223 -504.100 0.000 0.7107 0.4335 1
1444 2224 -502.100 0.000 0.8310 0.5793 1
1444 2243 -577.120 0.000 0.7280 0.4551 1
1444 2245 -576.119 0.000 0.8033 0.5822 1
1444 2276 -651.139 0.000 0.7291 0.4764 1
1444 2278 -650.139 0.000 0.7807 0.5718 1
1444 2293 -724.157 0.000 0.7801 0.5876 1
1444 2295 -725.158 0.000 0.7284 0.4784 1
1450 1472 -244.140 0.000 0.7627 0.6654 1
1450 1520 -2.016 0.000 0.8260 0.7804 1
1450 1534 -82.087 0.000 0.7674 0.7093 1
1450 1586 81.982 0.000 0.7035 0.7049 1
1450 1607 -4.031 0.000 0.7631 0.6734 1
1450 1612 21.984 0.000 0.8940 0.7980 1
1450 1661 79.966 0.000 0.8035 0.7437 1
1450 1745 -18.047 0.000 0.8842 0.8233 1
1450 1760 -6.047 0.000 0.7166 0.5975 1
1450 1800 -6.047 0.000 0.8851 0.8414 1
1450 2052 -196.243 0.000 0.7514 0.6949 1
1450 2073 -342.301 0.000 0.7511 0.6627 1
1450 2176 -178.232 0.000 0.8583 0.7179 1
1450 2191 -181.251 0.000 0.7839 0.6440 1
1450 2192 -180.248 0.000 0.9103 0.7298 1
1450 2248 -182.263 0.000 0.8179 0.7103 1
1450 2284 -184.278 0.000 0.7383 0.6273 1
1450 2289 -158.263 0.000 0.7864 0.6880 1
1450 2309 -198.295 0.000 0.8028 0.8009 1
1467 1549 -2.016 0.000 0.9951 0.9447 1
1467 1650 -4.031 0.000 0.9891 0.8492 1
1467 1655 21.984 0.000 0.9767 0.7111 1
1467 1779 -18.047 0.000 0.9749 0.6877 1
1467 1783 19.969 0.000 0.9788 0.7229 1
1467 1793 -6.047 0.000 0.9800 0.7342 1
1467 1828 -6.047 0.000 0.9994 1.0000 1
1467 1875 -20.063 0.000 0.9875 0.9282 1
1467 1897 43.969 0.000 0.9813 0.7806 1
1467 1900 17.953 0.000 0.9847 0.7816 1
1467 1903 -8.062 0.000 0.9942 0.9453 1
1467 1918 -8.063 0.000 0.9926 0.9282 1
1467 1955 -34.079 0.000 0.9409 0.7008 1
1467 1969 3.937 0.000 0.9921 0.9282 1
1467 1982 -22.078 0.000 0.9846 0.8945 1
1467 2007 -10.078 0.000 0.9902 0.8940 1
1470 1638 21.984 0.000 0.7072 0.5853 1
1470 1654 -4.031 0.000 0.7002 0.5715 1
1470 1747 7.969 0.000 0.7094 0.5715 1
1470 1765 184.037 0.000 0.7194 0.5998 1
1470 1771 -18.047 0.000 0.7366 0.6017 1
1470 1825 -6.047 0.000 0.7449 0.6172 1
1471 1529 162.052 0.000 0.7883 0.5560 1
1472 1508 164.069 0.000 0.8794 0.7626 1
1472 1533 341.133 0.000 0.8490 0.7505 1
1472 1534 162.053 0.000 0.9536 0.8955 1
1472 1584 24.000 0.000 0.7465 0.7630 1
1472 1586 326.121 0.000 0.8202 0.6204 1
1472 1618 160.037 0.000 0.7233 0.5378 1
1472 1647 21.984 0.000 0.7475 0.6917 1
1472 1657 -4.031 0.000 0.8044 0.7304 1
1472 1661 324.106 0.000 0.9023 0.8268 1
1472 1772 -18.047 0.000 0.7612 0.7145 1
1472 1787 322.090 0.000 0.8131 0.7605 1
1472 1826 -6.047 0.000 0.7655 0.7101 1
1472 1981 47.897 0.000 0.7016 0.6748 1
1472 2025 45.882 0.000 0.7356 0.7147 1
1472 2073 -98.161 0.000 0.8856 0.8326 1
1472 2169 -76.176 0.000 0.7390 0.6029 1
1472 2176 65.907 0.000 0.8052 0.8333 1
1472 2191 62.888 0.000 0.7315 0.7518 1
1472 2192 63.892 0.000 0.8384 0.9122 1
1472 2248 61.877 0.000 0.7905 0.8693 1
1472 2284 59.862 0.000 0.7182 0.7552 1
1472 2289 85.876 0.000 0.7207 0.7755 1
1479 1484 21.984 0.000 0.8950 0.7765 1
1479 1696 21.984 0.000 0.8922 0.7735 1
1482 1610 14.052 0.000 0.7672 0.7699 1
1482 1633 0.036 0.000 0.8435 0.7699 1
1482 1658 14.052 0.000 0.7205 0.6641 1
1484 1696 0.000 0.000 0.9279 0.8244 1
1490 1505 0.000 0.000 0.7875 0.6576 1
1490 1694 0.000 0.000 0.8910 0.8217 1
1505 1694 0.000 0.000 0.7267 0.5592 1
1507 1532 -2.016 0.000 0.8279 0.7765 1
1507 1617 -4.031 0.000 0.8246 0.6875 1
1507 1705 21.984 0.000 0.7662 0.6666 1
1507 1765 19.969 0.000 0.8041 0.6723 1
1507 1857 -20.062 0.000 0.8564 0.7324 1
1508 1529 -5.025 0.000 0.7148 0.5856 1
1508 1533 177.064 0.000 0.8548 0.8297 1
1508 1534 -2.016 0.000 0.9446 0.9071 1
1508 1586 162.053 0.000 0.8828 0.7264 1
1508 1618 -4.031 0.000 0.8619 0.7234 1
1508 1661 160.037 0.000 0.9082 0.8526 1
1508 1706 21.984 0.000 0.8338 0.7514 1
1508 1767 19.969 0.000 0.7273 0.6922 1
1508 1787 158.021 0.000 0.8427 0.8273 1
1508 1859 -20.062 0.000 0.8402 0.7940 1
1508 1981 -116.172 0.000 0.7038 0.7354 1
1508 2025 -118.187 0.000 0.7293 0.7330 1
1508 2073 -262.230 0.000 0.8284 0.7501 1
1508 2176 -98.161 0.000 0.7968 0.7877 1
1508 2192 -100.177 0.000 0.7499 0.7348 1
1508 2248 -102.192 0.000 0.7275 0.7268 1
1508 2284 -104.207 0.000 0.7157 0.6996 1
1511 1755 -209.130 0.000 0.7501 0.5601 1
1514 1687 -28.031 0.000 0.8233 0.7132 1
1520 1578 -26.016 0.000 0.8822 0.6479 1
1520 1607 -2.016 0.000 0.9021 0.8284 1
1520 1612 24.000 0.000 0.8777 0.7768 1
1520 1745 -16.031 0.000 0.8959 0.8214 1
1520 1750 21.984 0.000 0.8620 0.7506 1
1520 1760 -4.031 0.000 0.9217 0.8410 1
1520 1787 79.966 0.000 0.7914 0.7301 1
1520 1800 -4.031 0.000 0.8663 0.7939 1
1520 1852 -18.047 0.000 0.8284 0.7455 1
1520 1864 19.969 0.000 0.7085 0.5481 1
1520 1922 -32.062 0.000 0.7054 0.5356 1
1520 2194 -181.244 0.000 0.7464 0.6198 1
1520 2248 -180.247 0.000 0.8644 0.7242 1
1520 2254 -181.251 0.000 0.7612 0.7270 1
1520 2283 -183.267 0.000 0.7761 0.7458 1
1520 2284 -182.262 0.000 0.8166 0.6931 1
1520 2310 -184.278 0.000 0.7806 0.7047 1
1520 2312 -158.263 0.000 0.7895 0.7031 1
1521 1666 -1.943 0.000 0.7506 0.3332 1
1521 1733 -1.943 0.000 0.7030 0.3419 1
1521 1869 20.026 0.000 0.8359 0.4740 1
1521 1891 12.036 0.000 0.8076 0.4075 1
1521 2077 34.006 0.000 0.8529 0.4393 1
1524 1602 -2.016 0.000 0.9095 0.8243 1
1524 1740 21.984 0.000 0.8449 0.7096 1
1524 1757 -4.031 0.000 0.8975 0.7686 1
1524 1811 -6.047 0.000 0.8148 0.6940 1
1529 1534 3.010 0.000 0.7647 0.5998 1
1529 1618 0.994 0.000 0.8354 0.7600 1
1532 1857 -18.047 0.000 0.7188 0.5982 1
1533 1534 -179.080 0.000 0.8780 0.8236 1
1533 1586 -15.011 0.000 0.7624 0.6420 1
1533 1618 -181.095 0.000 0.7130 0.5948 1
1533 1661 -17.027 0.000 0.8449 0.8016 1
1533 1787 -19.042 0.000 0.8066 0.7569 1
1533 1981 -293.236 0.000 0.7023 0.6926 1
1533 2025 -295.251 0.000 0.7406 0.6713 1
1533 2073 -439.294 0.000 0.7960 0.7017 1
1533 2090 -297.267 0.000 0.7156 0.6844 1
1533 2173 -280.181 0.000 0.7486 0.5907 1
1533 2176 -275.225 0.000 0.7825 0.7150 1
1533 2190 -282.196 0.000 0.7285 0.5970 1
1533 2191 -278.244 0.000 0.7190 0.6354 1
1533 2192 -277.241 0.000 0.7896 0.7264 1
1533 2248 -279.256 0.000 0.7624 0.7097 1
1533 2284 -281.271 0.000 0.7370 0.6567 1
1533 2289 -255.256 0.000 0.7316 0.6840 1
1534 1586 164.068 0.000 0.8306 0.6589 1
1534 1618 -2.016 0.000 0.8081 0.6563 1
1534 1661 162.053 0.000 0.9608 0.9399 1
1534 1767 21.985 0.000 0.7346 0.6724 1
1534 1787 160.037 0.000 0.8721 0.8767 1
1534 1859 -18.047 0.000 0.7849 0.7659 1
1534 2025 -116.171 0.000 0.7355 0.7369 1
1534 2073 -260.214 0.000 0.8853 0.8406 1
1534 2169 -238.229 0.000 0.7320 0.6335 1
1534 2176 -96.146 0.000 0.8127 0.8233 1
1534 2191 -99.165 0.000 0.7455 0.7324 1
1534 2192 -98.161 0.000 0.8359 0.8661 1
1534 2248 -100.176 0.000 0.8014 0.8539 1
1534 2284 -102.191 0.000 0.7805 0.8032 1
1534 2289 -76.177 0.000 0.7540 0.7889 1
1537 1584 -96.075 0.000 0.7593 0.6523 1
1537 1591 49.983 0.000 0.9381 0.8498 1
1537 1600 -2.016 0.000 0.9076 0.8343 1
1537 1612 146.049 0.000 0.7622 0.8395 1
1537 1647 -98.091 0.000 0.9281 0.8729 1
1537 1706 65.978 0.000 0.7506 0.6418 1
1537 1731 21.985 0.000 0.7584 0.6838 1
1537 1753 -4.031 0.000 0.8550 0.7591 1
1537 1767 63.963 0.000 0.8766 0.8250 1
1537 1904 226.015 0.000 0.9208 0.8324 1
1537 1905 225.011 0.000 0.7663 0.6781 1
1537 2153 -194.237 0.000 0.7403 0.6417 1
1537 2169 -196.252 0.000 0.7108 0.6114 1
1537 2289 -34.199 0.000 0.7318 0.7946 1
1537 2312 -36.214 0.000 0.7378 0.7930 1
1549 1650 -2.016 0.000 0.9927 0.8952 1
1549 1655 24.000 0.000 0.9802 0.7529 1
1549 1779 -16.031 0.000 0.9789 0.7284 1
1549 1783 21.985 0.000 0.9817 0.7637 1
1549 1793 -4.031 0.000 0.9829 0.7722 1
1549 1828 -4.031 0.000 0.9948 0.9447 1
1549 1875 -18.047 0.000 0.9912 0.9248 1
1549 1897 45.984 0.000 0.9861 0.8319 1
1549 1900 19.969 0.000 0.9876 0.8218 1
1549 1903 -6.047 0.000 0.9991 1.0000 1
1549 1918 -6.047 0.000 0.9865 0.8695 1
1549 1955 -32.063 0.000 0.9345 0.7008 1
1549 1969 5.953 0.000 0.9861 0.8695 1
1549 1982 -20.063 0.000 0.9868 0.9248 1
1549 2007 -8.063 0.000 0.9945 0.9437 1
1551 1617 162.053 0.000 0.7337 0.5884 1
1551 1638 24.000 0.000 0.8398 0.6372 1
1551 1654 -2.016 0.000 0.8673 0.7570 1
1551 1747 9.984 0.000 0.8605 0.7570 1
1551 1771 -16.031 0.000 0.8513 0.6906 1
1551 1775 21.984 0.000 0.8767 0.7685 1
1551 1825 -4.031 0.000 0.8576 0.7126 1
1552 1553 -17.027 0.000 0.9276 0.8304 1
1552 1602 70.990 0.000 0.7342 0.5813 1
1552 1612 145.026 0.000 0.8694 0.6596 1
1552 1709 119.011 0.000 0.9168 0.7966 1
1552 1904 224.993 0.000 0.7210 0.6487 1
1552 2289 -35.221 0.000 0.7803 0.5514 1
1552 2312 -37.237 0.000 0.7304 0.5725 1
1553 1554 277.056 0.000 0.7261 0.7805 1
1553 1602 88.016 0.000 0.7429 0.5813 1
1553 1612 162.053 0.000 0.8865 0.7372 1
1553 1628 -2.016 0.000 0.8768 0.7517 1
1553 1709 136.037 0.000 0.9235 0.8303 1
1553 1769 21.984 0.000 0.8608 0.6510 1
1553 1781 -4.031 0.000 0.9174 0.8502 1
1553 1904 242.019 0.000 0.7204 0.7435 1
1553 2289 -18.195 0.000 0.8374 0.6843 1
1553 2312 -20.210 0.000 0.7669 0.6812 1
1554 1586 -55.006 0.000 0.7215 0.6608 1
1554 1629 -2.016 0.000 0.7629 0.7060 1
1554 1742 24.000 0.000 0.7302 0.6326 1
1554 1755 -2.016 0.000 0.7992 0.7061 1
1554 1786 21.984 0.000 0.7930 0.6546 1
1554 1829 -63.084 0.000 0.7441 0.7038 1
1554 2052 -333.231 0.000 0.7041 0.5950 1
1554 2062 21.985 0.000 0.7874 0.6546 1
1554 2112 -47.089 0.000 0.7072 0.5655 1
1554 2176 -315.220 0.000 0.7050 0.5254 1
1554 2191 -318.239 0.000 0.7198 0.5379 1
1554 2254 -320.255 0.000 0.7203 0.5921 1
1554 2283 -322.270 0.000 0.7287 0.5872 1
1554 2289 -295.251 0.000 0.7366 0.5745 1
1554 2309 -335.282 0.000 0.7203 0.6558 1
1554 2312 -297.266 0.000 0.7512 0.5936 1
1555 1614 162.053 0.000 0.7453 0.7771 1
1562 1652 -35.037 0.000 0.9126 0.8235 1
1562 1668 -18.011 0.000 0.8709 0.8185 1
1562 1673 0.000 0.000 0.8847 0.8303 1
1562 1737 -227.189 0.000 0.8605 0.7502 1
1562 1754 -75.069 0.000 0.8648 0.7857 1
1562 1829 -227.189 0.000 0.7860 0.5760 1
1562 1973 -143.131 0.000 0.8374 0.7188 1
1562 2050 -159.126 0.000 0.8144 0.6718 1
1562 2056 -401.293 0.000 0.7798 0.6741 1
1562 2065 -338.225 0.000 0.7436 0.7144 1
1562 2112 -211.194 0.000 0.8858 0.8250 1
1562 2258 12.000 0.000 0.7672 0.7482 1
1562 2301 -357.267 0.000 0.7570 0.7021 1
1564 1565 -62.065 0.000 0.7439 0.5110 1
1564 1567 1.003 0.000 0.7874 0.5887 1
1565 1567 63.068 0.000 0.9367 0.8487 1
1578 1702 -2.016 0.000 0.9035 0.8182 1
1578 1709 24.000 0.000 0.8499 0.6374 1
1578 1821 21.984 0.000 0.8528 0.6500 1
1578 2194 -155.228 0.000 0.7509 0.5258 1
1578 2242 -159.187 0.000 0.7084 0.6359 1
1578 2248 -154.231 0.000 0.8277 0.5521 1
1578 2254 -155.236 0.000 0.7255 0.5769 1
1578 2283 -157.251 0.000 0.7122 0.5505 1
1578 2284 -156.247 0.000 0.7284 0.4830 1
1578 2312 -132.247 0.000 0.7198 0.4970 1
1584 1591 146.058 0.000 0.7772 0.6254 1
1584 1647 -2.015 0.000 0.8856 0.8118 1
1584 1657 -28.031 0.000 0.7234 0.6646 1
1584 1706 162.053 0.000 0.8745 0.7592 1
1584 1767 160.038 0.000 0.7258 0.6444 1
1584 1772 -42.047 0.000 0.7185 0.7338 1
1584 1774 -4.031 0.000 0.7979 0.6916 1
1584 1826 -30.047 0.000 0.7281 0.6929 1
1584 1881 19.969 0.000 0.7217 0.4905 1
1584 1886 -6.047 0.000 0.7635 0.6303 1
1584 1904 322.090 0.000 0.7554 0.6444 1
1584 2153 -98.161 0.000 0.7610 0.6697 1
1585 1638 -2.016 0.000 0.8059 0.7091 1
1585 1705 162.053 0.000 0.7062 0.5286 1
1585 1775 -4.031 0.000 0.7197 0.6391 1
1585 1884 -6.047 0.000 0.7083 0.6071 1
1586 1661 -2.016 0.000 0.8124 0.6431 1
1586 1787 -4.031 0.000 0.8780 0.7322 1
1586 1904 19.969 0.000 0.8689 0.8065 1
1586 2025 -280.240 0.000 0.7129 0.6038 1
1586 2052 -278.225 0.000 0.7183 0.6857 1
1586 2073 -424.282 0.000 0.7576 0.5851 1
1586 2176 -260.214 0.000 0.8975 0.7273 1
1586 2191 -263.233 0.000 0.7853 0.6549 1
1586 2192 -262.229 0.000 0.8259 0.7024 1
1586 2248 -264.244 0.000 0.7895 0.6820 1
1586 2254 -265.249 0.000 0.7025 0.6698 1
1586 2284 -266.260 0.000 0.7314 0.6053 1
1586 2289 -240.245 0.000 0.7416 0.6529 1
1586 2309 -280.276 0.000 0.7694 0.7957 1
1591 1612 96.066 0.000 0.7645 0.8551 1
1591 1647 -148.074 0.000 0.9285 0.8248 1
1591 1706 15.995 0.000 0.8103 0.7406 1
1591 1719 -2.016 0.000 0.9000 0.8552 1
1591 1761 -14.052 0.000 0.7165 0.3544 1
1591 1767 13.980 0.000 0.9059 0.8237 1
1591 1835 21.985 0.000 0.7650 0.5710 1
1591 1904 176.032 0.000 0.9509 0.9337 1
1591 1905 175.029 0.000 0.7152 0.6887 1
1591 2153 -244.219 0.000 0.7351 0.6907 1
1591 2169 -246.235 0.000 0.7057 0.6522 1
1600 1719 49.983 0.000 0.9318 0.8692 1
1600 1731 24.000 0.000 0.7796 0.7290 1
1600 1750 146.049 0.000 0.7609 0.8536 1
1600 1753 -2.015 0.000 0.9156 0.8406 1
1600 1774 -98.091 0.000 0.9011 0.8088 1
1600 1821 120.033 0.000 0.7049 0.6767 1
1600 1986 226.015 0.000 0.8848 0.8079 1
1602 1605 189.040 0.000 0.7045 0.6610 1
1602 1709 48.021 0.000 0.7398 0.6073 1
1602 1740 24.000 0.000 0.9095 0.8139 1
1602 1757 -2.016 0.000 0.9450 0.8684 1
1602 1811 -4.032 0.000 0.8804 0.7776 1
1605 1629 -2.016 0.000 0.8061 0.7510 1
1605 1652 129.068 0.000 0.7250 0.5847 1
1605 1742 24.000 0.000 0.7933 0.7381 1
1605 2112 -47.088 0.000 0.7076 0.5633 1
1607 1612 26.016 0.000 0.8072 0.6514 1
1607 1702 -26.016 0.000 0.8353 0.5734 1
1607 1745 -14.016 0.000 0.8311 0.7033 1
1607 1750 24.000 0.000 0.8558 0.7296 1
1607 1760 -2.016 0.000 0.8476 0.7199 1
1607 1800 -2.016 0.000 0.8240 0.7156 1
1607 1852 -16.031 0.000 0.8908 0.8103 1
1607 1864 21.984 0.000 0.8035 0.7025 1
1607 1894 79.966 0.000 0.7368 0.7276 1
1607 2283 -181.251 0.000 0.7144 0.6710 1
1607 2284 -180.247 0.000 0.7906 0.6360 1
1607 2310 -182.262 0.000 0.8144 0.6636 1
1607 2322 -184.278 0.000 0.7724 0.7325 1
1607 2324 -158.263 0.000 0.7652 0.7013 1
1608 1631 0.000 0.000 0.9807 0.9576 1
1608 1690 17.027 0.000 0.8378 0.6293 1
1610 1633 -14.016 0.000 0.7750 0.7556 1
1610 1658 0.000 0.000 0.9861 0.9431 1
1610 1690 31.042 0.000 0.7379 0.5841 1
1612 1647 -244.139 0.000 0.7617 0.8330 1
1612 1709 -26.016 0.000 0.9031 0.7440 1
1612 1745 -40.031 0.000 0.8680 0.7793 1
1612 1750 -2.016 0.000 0.8877 0.8427 1
1612 1760 -28.031 0.000 0.7736 0.5867 1
1612 1767 -82.086 0.000 0.7491 0.8553 1
1612 1800 -28.031 0.000 0.9405 0.8258 1
1612 1852 -42.047 0.000 0.7247 0.5517 1
1612 1864 -4.031 0.000 0.8575 0.7370 1
1612 1904 79.966 0.000 0.8514 0.9213 1
1612 1922 -56.063 0.000 0.8017 0.5896 1
1612 2289 -180.248 0.000 0.8318 0.7567 1
1612 2312 -182.263 0.000 0.8006 0.8275 1
1614 2289 -175.292 0.000 0.7466 0.5732 1
1617 1765 24.000 0.000 0.7899 0.5509 1
1617 1857 -16.031 0.000 0.7591 0.6245 1
1617 1863 21.985 0.000 0.7922 0.6517 1
1618 1661 164.069 0.000 0.7692 0.6506 1
1618 1767 24.001 0.000 0.7917 0.6143 1
1618 1787 162.053 0.000 0.8446 0.6711 1
1618 1859 -16.031 0.000 0.8746 0.7382 1
1618 1894 160.038 0.000 0.7545 0.6436 1
1618 2073 -258.198 0.000 0.7118 0.5518 1
1623 1818 -28.031 0.000 0.8337 0.8131 1
1623 1954 -56.063 0.000 0.8423 0.8179 1
1628 1750 162.053 0.000 0.9127 0.7229 1
1628 1769 24.000 0.000 0.8473 0.6796 1
1628 1781 -2.016 0.000 0.8896 0.8026 1
1628 1821 136.037 0.000 0.9089 0.7858 1
1628 2324 -20.210 0.000 0.7186 0.6129 1
1629 2132 -4.031 0.000 0.8125 0.7586 1
1629 2208 -32.062 0.000 0.7487 0.6379 1
1631 1690 17.027 0.000 0.8301 0.6325 1
1633 1658 14.016 0.000 0.8660 0.8383 1
1638 1654 -26.016 0.000 0.8255 0.5792 1
1638 1747 -14.016 0.000 0.8182 0.5792 1
1638 1765 162.053 0.000 0.7889 0.6974 1
1638 1771 -40.031 0.000 0.8515 0.7704 1
1638 1775 -2.016 0.000 0.8345 0.6867 1
1638 1825 -28.031 0.000 0.8473 0.7567 1
1638 1884 -4.031 0.000 0.8524 0.6869 1
1638 2001 -6.047 0.000 0.7472 0.4003 1
1642 1823 -74.019 0.000 0.7191 0.7802 1
1642 2019 -222.056 0.000 0.8895 0.8216 1
1642 2089 -297.076 0.000 0.7026 0.6853 1
1642 2091 -296.075 0.000 0.7831 0.7965 1
1642 2131 -370.094 0.000 0.7426 0.7061 1
1642 2179 -444.113 0.000 0.8223 0.7240 1
1642 2180 -445.113 0.000 0.7393 0.5709 1
1642 2182 -446.112 0.000 0.7057 0.5237 1
1642 2221 -519.132 0.000 0.7285 0.5685 1
1642 2224 -518.132 0.000 0.7986 0.7131 1
1642 2245 -592.151 0.000 0.7631 0.7165 1
1642 2276 -667.170 0.000 0.7157 0.5793 1
1642 2278 -666.170 0.000 0.7810 0.7219 1
1642 2293 -740.189 0.000 0.7798 0.7328 1
1642 2294 -742.188 0.000 0.7103 0.5492 1
1642 2295 -741.189 0.000 0.7255 0.6076 1
1642 2306 -814.207 0.000 0.7214 0.7353 1
1647 1657 -26.016 0.000 0.9352 0.8328 1
1647 1706 164.068 0.000 0.7093 0.5928 1
1647 1761 134.022 0.000 0.7037 0.3158 1
1647 1767 162.053 0.000 0.9020 0.8550 1
1647 1772 -40.031 0.000 0.9192 0.8373 1
1647 1774 -2.016 0.000 0.9222 0.8524 1
1647 1826 -28.031 0.000 0.9725 0.9006 1
1647 1881 21.984 0.000 0.7407 0.5365 1
1647 1886 -4.031 0.000 0.8546 0.7098 1
1647 1904 324.106 0.000 0.9384 0.8505 1
1647 2153 -96.146 0.000 0.7213 0.6224 1
1647 2289 63.892 0.000 0.7022 0.7602 1
1650 1655 26.016 0.000 0.9892 0.8475 1
1650 1779 -14.016 0.000 0.9861 0.8111 1
1650 1783 24.000 0.000 0.9901 0.8548 1
1650 1793 -2.015 0.000 0.9902 0.8597 1
1650 1828 -2.016 0.000 0.9894 0.8492 1
1650 1875 -16.032 0.000 0.9878 0.8412 1
1650 1897 48.000 0.000 0.9911 0.9047 1
1650 1900 21.984 0.000 0.9913 0.8876 1
1650 1903 -4.031 0.000 0.9916 0.8952 1
1650 1918 -4.031 0.000 0.9840 0.7952 1
1650 1955 -30.048 0.000 0.9428 0.7680 1
1650 1969 7.968 0.000 0.9838 0.7952 1
1650 1982 -18.047 0.000 0.9838 0.8412 1
1650 2007 -6.047 0.000 0.9874 0.8952 1
1651 1905 326.111 0.000 0.8286 0.7500 1
1652 1668 17.027 0.000 0.8942 0.8248 1
1652 1673 35.037 0.000 0.8484 0.7379 1
1652 1737 -192.152 0.000 0.8682 0.8225 1
1652 1739 -220.183 0.000 0.7025 0.5498 1
1652 1754 -40.031 0.000 0.9288 0.8846 1
1652 1829 -192.152 0.000 0.8581 0.7122 1
1652 1973 -108.094 0.000 0.8690 0.8042 1
1652 2000 -113.109 0.000 0.7042 0.5940 1
1652 2050 -124.089 0.000 0.8764 0.8305 1
1652 2054 -338.227 0.000 0.7360 0.6044 1
1652 2056 -366.256 0.000 0.8283 0.7978 1
1652 2065 -303.188 0.000 0.7213 0.6113 1
1652 2112 -176.156 0.000 0.9140 0.8772 1
1652 2301 -322.230 0.000 0.7987 0.6799 1
1654 1747 12.000 0.000 0.8927 0.8607 1
1654 1771 -14.016 0.000 0.8227 0.5999 1
1654 1825 -2.015 0.000 0.8229 0.6087 1
1654 1884 21.984 0.000 0.8491 0.7023 1
1655 1779 -40.032 0.000 0.9821 0.8432 1
1655 1783 -2.016 0.000 0.9962 0.9577 1
1655 1793 -28.031 0.000 0.9984 0.9783 1
1655 1828 -28.031 0.000 0.9772 0.7111 1
1655 1875 -42.047 0.000 0.9811 0.7268 1
1655 1897 21.984 0.000 0.9923 0.8868 1
1655 1900 -4.031 0.000 0.9945 0.9253 1
1655 1903 -30.047 0.000 0.9779 0.7529 1
1655 1918 -30.047 0.000 0.9768 0.6850 1
1655 1955 -56.063 0.000 0.9363 0.7211 1
1655 1969 -18.048 0.000 0.9767 0.6850 1
1655 1982 -44.063 0.000 0.9770 0.7268 1
1655 2007 -32.063 0.000 0.9746 0.7529 1
1657 1772 -14.016 0.000 0.9407 0.8222 1
1657 1826 -2.016 0.000 0.9196 0.8501 1
1657 1886 21.984 0.000 0.8375 0.7224 1
1657 1894 324.106 0.000 0.7648 0.7725 1
1658 1690 31.042 0.000 0.7570 0.6313 1
1661 1787 -2.016 0.000 0.8587 0.8466 1
1661 1859 -180.100 0.000 0.7364 0.7035 1
1661 1894 -4.031 0.000 0.8196 0.8126 1
1661 1904 21.984 0.000 0.8117 0.7568 1
1661 1981 -276.209 0.000 0.7248 0.7456 1
1661 2025 -278.224 0.000 0.7311 0.7350 1
1661 2052 -276.210 0.000 0.8432 0.7412 1
1661 2073 -422.267 0.000 0.8710 0.8153 1
1661 2169 -400.282 0.000 0.7338 0.6473 1
1661 2176 -258.199 0.000 0.8922 0.8241 1
1661 2191 -261.217 0.000 0.8868 0.7918 1
1661 2192 -260.214 0.000 0.9066 0.8308 1
1661 2194 -263.226 0.000 0.7779 0.7450 1
1661 2248 -262.229 0.000 0.9315 0.8826 1
1661 2254 -263.233 0.000 0.8418 0.7287 1
1661 2283 -265.249 0.000 0.8196 0.7452 1
1661 2284 -264.244 0.000 0.9310 0.8902 1
1661 2289 -238.229 0.000 0.9190 0.8555 1
1661 2309 -278.261 0.000 0.8625 0.6977 1
1661 2310 -266.260 0.000 0.8147 0.8165 1
1661 2312 -240.245 0.000 0.8166 0.8197 1
1661 2322 -268.276 0.000 0.7063 0.6483 1
1666 1733 0.000 0.000 0.8975 0.7534 1
1666 1735 -1.003 0.000 0.7168 0.4702 1
1666 1773 19.954 0.000 0.7145 0.3124 1
1666 1869 21.969 0.000 0.8356 0.5659 1
1666 1891 13.979 0.000 0.8804 0.6748 1
1666 1907 21.969 0.000 0.7920 0.4486 1
1666 2077 35.949 0.000 0.7580 0.5008 1
1668 1673 18.011 0.000 0.9043 0.8451 1
1668 1737 -209.178 0.000 0.8097 0.7152 1
1668 1754 -57.058 0.000 0.8809 0.8470 1
1668 1829 -209.178 0.000 0.7840 0.6047 1
1668 1973 -125.121 0.000 0.8525 0.7687 1
1668 2050 -141.116 0.000 0.8394 0.7469 1
1668 2056 -383.282 0.000 0.7221 0.6429 1
1668 2112 -193.183 0.000 0.8691 0.8199 1
1668 2258 30.010 0.000 0.7282 0.6775 1
1668 2301 -339.256 0.000 0.7522 0.6462 1
1671 1680 1.003 0.000 0.8664 0.8018 1
1671 1892 13.976 0.000 0.7605 0.4708 1
1673 1737 -227.189 0.000 0.7584 0.6187 1
1673 1754 -75.069 0.000 0.8516 0.7573 1
1673 1829 -227.189 0.000 0.7252 0.5048 1
1673 1973 -143.131 0.000 0.8169 0.6739 1
1673 2050 -159.126 0.000 0.8129 0.6473 1
1673 2112 -211.194 0.000 0.8349 0.7314 1
1673 2258 12.000 0.000 0.8046 0.7978 1
1673 2301 -357.267 0.000 0.7183 0.6709 1
1702 1709 26.016 0.000 0.8169 0.5561 1
1702 1821 24.000 0.000 0.8015 0.5467 1
1702 2284 -154.231 0.000 0.7334 0.4540 1
1702 2310 -156.247 0.000 0.7560 0.4747 1
1702 2322 -158.263 0.000 0.7054 0.5263 1
1704 1727 -81.079 0.000 0.7477 0.6553 1
1704 1971 -67.099 0.000 0.7508 0.6671 1
1704 1974 -39.069 0.000 0.7220 0.5659 1
1704 1975 -4.031 0.000 0.7956 0.6797 1
1704 2054 -37.056 0.000 0.7581 0.5964 1
1704 2056 -65.084 0.000 0.7089 0.6372 1
1704 2065 -2.016 0.000 0.8144 0.6457 1
1704 2301 -21.058 0.000 0.7382 0.5592 1
1705 1765 -2.016 0.000 0.7681 0.6146 1
1705 1863 -4.031 0.000 0.7892 0.6285 1
1706 1731 -43.993 0.000 0.7079 0.5782 1
1706 1767 -2.015 0.000 0.8064 0.7193 1
1706 1835 5.990 0.000 0.7205 0.5330 1
1706 1904 160.037 0.000 0.7518 0.6970 1
1706 2153 -260.214 0.000 0.7190 0.7282 1
1709 1821 -2.016 0.000 0.8611 0.7637 1
1709 1904 105.982 0.000 0.7749 0.7966 1
1709 2289 -154.232 0.000 0.7713 0.5932 1
1709 2312 -156.247 0.000 0.7107 0.5965 1
1719 1750 96.066 0.000 0.7358 0.8374 1
1719 1774 -148.074 0.000 0.9438 0.8678 1
1719 1835 24.000 0.000 0.7322 0.5219 1
1719 1986 176.032 0.000 0.9192 0.8290 1
1727 2056 15.995 0.000 0.7627 0.6349 1
1731 1753 -26.016 0.000 0.8346 0.8332 1
1731 1769 -16.005 0.000 0.7086 0.6178 1
1731 1810 72.011 0.000 0.7737 0.6918 1
1731 1835 49.983 0.000 0.9211 0.6959 1
1731 1881 -98.091 0.000 0.8813 0.6842 1
1731 2068 226.015 0.000 0.8914 0.7179 1
1733 1735 -1.003 0.000 0.7793 0.5964 1
1733 1773 19.954 0.000 0.7548 0.4051 1
1733 1869 21.969 0.000 0.8091 0.5934 1
1733 1891 13.979 0.000 0.8229 0.6895 1
1733 1907 21.969 0.000 0.7723 0.4998 1
1733 2077 35.949 0.000 0.7392 0.4920 1
1735 1869 22.972 0.000 0.7687 0.6347 1
1735 1891 14.982 0.000 0.7053 0.4992 1
1735 1907 22.972 0.000 0.7201 0.5589 1
1735 2077 36.951 0.000 0.7081 0.5059 1
1737 1754 152.120 0.000 0.9226 0.8744 1
1737 1829 0.000 0.000 0.9050 0.7739 1
1737 1973 84.057 0.000 0.9089 0.8632 1
1737 1974 -148.089 0.000 0.7346 0.6520 1
1737 1975 -113.052 0.000 0.7541 0.7252 1
1737 1995 -162.104 0.000 0.7117 0.7182 1
1737 2050 68.062 0.000 0.8858 0.8260 1
1737 2054 -146.076 0.000 0.7656 0.6599 1
1737 2056 -174.104 0.000 0.8033 0.7707 1
1737 2065 -111.036 0.000 0.8022 0.7105 1
1737 2112 15.995 0.000 0.9370 0.8829 1
1737 2128 -125.051 0.000 0.7373 0.6383 1
1737 2138 -160.089 0.000 0.7276 0.5835 1
1737 2258 239.189 0.000 0.7365 0.6524 1
1737 2301 -130.078 0.000 0.8153 0.7022 1
1739 1754 180.151 0.000 0.7565 0.5956 1
1739 1973 112.089 0.000 0.7932 0.6441 1
1739 2050 96.094 0.000 0.8050 0.6595 1
1739 2056 -146.073 0.000 0.7391 0.6324 1
1739 2112 44.026 0.000 0.7814 0.6114 1
1740 1742 189.040 0.000 0.7027 0.6763 1
1740 1757 -26.016 0.000 0.8632 0.7547 1
1740 1810 -2.016 0.000 0.8161 0.6750 1
1740 1811 -28.032 0.000 0.8760 0.7789 1
1742 1755 -26.016 0.000 0.7137 0.6495 1
1742 1786 -2.016 0.000 0.7073 0.6201 1
1742 2062 -2.015 0.000 0.7074 0.6852 1
1742 2232 -25.068 0.000 0.8094 0.7188 1
1745 1750 38.016 0.000 0.7398 0.5714 1
1745 1760 12.000 0.000 0.7758 0.6035 1
1745 1800 12.000 0.000 0.8757 0.7879 1
1745 1852 -2.016 0.000 0.8148 0.7002 1
1745 1859 -82.086 0.000 0.7573 0.7825 1
1745 1864 36.000 0.000 0.8133 0.6514 1
1745 1922 -16.031 0.000 0.7375 0.5628 1
1745 2309 -180.248 0.000 0.8730 0.8384 1
1747 1771 -26.016 0.000 0.8197 0.5999 1
1747 1825 -14.015 0.000 0.8219 0.6087 1
1750 1760 -26.016 0.000 0.8961 0.7439 1
1750 1774 -244.139 0.000 0.7160 0.8329 1
1750 1800 -26.016 0.000 0.7965 0.6244 1
1750 1821 -26.016 0.000 0.9157 0.7699 1
1750 1852 -40.031 0.000 0.8636 0.7419 1
1750 1864 -2.016 0.000 0.9253 0.8058 1
1750 1922 -54.047 0.000 0.8032 0.5981 1
1750 1986 79.966 0.000 0.7283 0.8086 1
1750 2312 -180.247 0.000 0.7197 0.6938 1
1750 2324 -182.263 0.000 0.7126 0.6377 1
1753 1781 -16.005 0.000 0.7018 0.6562 1
1753 1811 72.011 0.000 0.7809 0.8032 1
1753 1864 146.048 0.000 0.7363 0.7935 1
1753 1886 -98.091 0.000 0.8824 0.7637 1
1753 2069 226.014 0.000 0.9092 0.7793 1
1754 1829 -152.120 0.000 0.9221 0.7714 1
1754 1973 -68.063 0.000 0.9406 0.8643 1
1754 1974 -300.209 0.000 0.7293 0.6289 1
1754 1975 -265.172 0.000 0.7312 0.6649 1
1754 1995 -314.224 0.000 0.7054 0.6919 1
1754 2050 -84.058 0.000 0.9391 0.8665 1
1754 2054 -298.196 0.000 0.7788 0.6423 1
1754 2056 -326.224 0.000 0.8120 0.7745 1
1754 2065 -263.156 0.000 0.7700 0.6513 1
1754 2112 -136.125 0.000 0.9799 0.9458 1
1754 2128 -277.171 0.000 0.7356 0.6167 1
1754 2138 -312.209 0.000 0.7195 0.5620 1
1754 2228 -328.204 0.000 0.7023 0.5923 1
1754 2258 87.069 0.000 0.7396 0.6774 1
1754 2301 -282.198 0.000 0.8528 0.7275 1
1754 2328 -296.214 0.000 0.7225 0.6371 1
1755 1757 -189.040 0.000 0.7235 0.6696 1
1757 1811 -2.016 0.000 0.8742 0.7686 1
1757 1821 48.021 0.000 0.7154 0.5623 1
1760 1800 0.000 0.000 0.7198 0.5320 1
1760 1852 -14.016 0.000 0.8646 0.7701 1
1760 1864 24.000 0.000 0.8491 0.7460 1
1760 1922 -28.031 0.000 0.7254 0.5745 1
1760 2322 -182.263 0.000 0.7857 0.7064 1
1760 2329 -184.279 0.000 0.7613 0.6536 1
1760 2330 -158.263 0.000 0.7287 0.7243 1
1761 1904 190.083 0.000 0.7082 0.3548 1
1765 1857 -40.031 0.000 0.7346 0.5251 1
1765 1863 -2.016 0.000 0.7677 0.4854 1
1767 1859 -40.032 0.000 0.8576 0.7869 1
1767 1904 162.052 0.000 0.9220 0.8553 1
1769 1781 -26.016 0.000 0.8935 0.7115 1
1769 1810 88.016 0.000 0.9098 0.8158 1
1769 1835 65.987 0.000 0.7375 0.8194 1
1769 1881 -82.086 0.000 0.7389 0.7755 1
1769 2068 242.019 0.000 0.8751 0.8203 1
1771 1825 12.000 0.000 0.8594 0.7727 1
1772 1826 12.000 0.000 0.9177 0.7973 1
1772 1859 162.053 0.000 0.9135 0.8097 1
1773 1869 2.016 0.000 0.8173 0.4642 1
1773 1891 -5.975 0.000 0.8121 0.4289 1
1773 1907 2.015 0.000 0.8372 0.5890 1
1773 2077 15.995 0.000 0.8524 0.4546 1
1774 1881 24.000 0.000 0.7824 0.6071 1
1774 1886 -2.016 0.000 0.9282 0.8130 1
1774 1986 324.106 0.000 0.9134 0.8290 1
1775 1884 -2.016 0.000 0.8563 0.7630 1
1775 2001 -4.031 0.000 0.7821 0.4632 1
1779 1783 38.016 0.000 0.9827 0.8432 1
1779 1793 12.001 0.000 0.9824 0.8432 1
1779 1828 12.000 0.000 0.9752 0.6877 1
1779 1875 -2.016 0.000 0.9766 0.6926 1
1779 1897 62.016 0.000 0.9840 0.8209 1
1779 1900 36.000 0.000 0.9832 0.8170 1
1779 1903 9.985 0.000 0.9772 0.7284 1
1779 1918 9.985 0.000 0.9721 0.6519 1
1779 1955 -16.032 0.000 0.9317 0.6859 1
1779 1969 21.984 0.000 0.9719 0.6519 1
1779 1982 -4.031 0.000 0.9724 0.6926 1
1779 2007 7.969 0.000 0.9735 0.7284 1
1781 1811 88.016 0.000 0.9414 0.9094 1
1781 1864 162.053 0.000 0.9272 0.8471 1
1781 2069 242.019 0.000 0.7616 0.8061 1
1781 2330 -20.210 0.000 0.7196 0.6993 1
1781 2336 -22.226 0.000 0.7803 0.7255 1
1783 1793 -26.015 0.000 0.9968 0.9642 1
1783 1828 -26.016 0.000 0.9794 0.7229 1
1783 1875 -40.032 0.000 0.9830 0.7376 1
1783 1897 24.000 0.000 0.9934 0.8964 1
1783 1900 -2.016 0.000 0.9954 0.9333 1
1783 1903 -28.031 0.000 0.9799 0.7637 1
1783 1918 -28.031 0.000 0.9789 0.6968 1
1783 1955 -54.048 0.000 0.9376 0.7315 1
1783 1969 -16.032 0.000 0.9787 0.6968 1
1783 1982 -42.047 0.000 0.9790 0.7376 1
1783 2007 -30.047 0.000 0.9763 0.7637 1
1784 1901 -2.016 0.000 0.8912 0.7327 1
1786 1810 -189.040 0.000 0.7012 0.6728 1
1786 2062 0.000 0.000 0.9776 0.9181 1
1786 2132 -28.031 0.000 0.9697 0.9204 1
1786 2208 -56.062 0.000 0.8504 0.7940 1
1787 1894 -2.015 0.000 0.8352 0.7677 1
1787 1904 24.000 0.000 0.8775 0.8006 1
1787 1986 21.984 0.000 0.8375 0.7664 1
1787 2073 -420.251 0.000 0.7530 0.7370 1
1787 2083 -6.045 0.000 0.7732 0.6116 1
1787 2176 -256.183 0.000 0.8274 0.8298 1
1787 2191 -259.202 0.000 0.8181 0.7579 1
1787 2192 -258.198 0.000 0.8697 0.8313 1
1787 2194 -261.210 0.000 0.8467 0.7795 1
1787 2248 -260.213 0.000 0.8970 0.8754 1
1787 2254 -261.217 0.000 0.9067 0.7850 1
1787 2283 -263.233 0.000 0.9111 0.8249 1
1787 2284 -262.229 0.000 0.9157 0.8860 1
1787 2289 -236.214 0.000 0.8093 0.8003 1
1787 2309 -276.245 0.000 0.7599 0.6375 1
1787 2310 -264.244 0.000 0.9463 0.8970 1
1787 2312 -238.229 0.000 0.9173 0.8696 1
1787 2322 -266.260 0.000 0.8351 0.7416 1
1787 2324 -240.245 0.000 0.7684 0.6647 1
1788 1791 17.027 0.000 0.9381 0.8570 1
1788 1796 16.023 0.000 0.7478 0.6124 1
1788 1801 -28.031 0.000 0.9386 0.7885 1
1791 1796 -1.004 0.000 0.8166 0.7318 1
1791 1801 -45.058 0.000 0.8979 0.7548 1
1793 1828 -0.000 0.000 0.9804 0.7342 1
1793 1875 -14.016 0.000 0.9807 0.7350 1
1793 1897 50.015 0.000 0.9927 0.9020 1
1793 1900 24.000 0.000 0.9967 0.9503 1
1793 1903 -2.016 0.000 0.9812 0.7722 1
1793 1918 -2.016 0.000 0.9775 0.6970 1
1793 1955 -28.032 0.000 0.9364 0.7319 1
1793 1969 9.983 0.000 0.9775 0.6970 1
1793 1982 -16.032 0.000 0.9769 0.7350 1
1793 2007 -4.032 0.000 0.9775 0.7722 1
1794 1795 -14.016 0.000 0.9737 0.7745 1
1795 1842 -51.950 0.000 0.9961 0.9217 1
1796 1801 -44.055 0.000 0.7323 0.5932 1
1800 1852 -14.016 0.000 0.7129 0.5835 1
1800 1864 24.000 0.000 0.8068 0.6320 1
1800 1922 -28.031 0.000 0.8255 0.6707 1
1810 1811 -26.016 0.000 0.8721 0.7247 1
1810 1835 -22.029 0.000 0.7962 0.8907 1
1810 1881 -170.102 0.000 0.7434 0.8006 1
1810 2068 154.003 0.000 0.9288 0.9249 1
1811 1864 74.037 0.000 0.9275 0.8448 1
1811 1886 -170.102 0.000 0.7323 0.7933 1
1811 2069 154.003 0.000 0.8126 0.9237 1
1811 2330 -108.226 0.000 0.7144 0.6993 1
1811 2336 -110.242 0.000 0.7834 0.7318 1
1818 1954 -28.031 0.000 0.9741 0.9274 1
1821 2324 -156.247 0.000 0.7288 0.6634 1
1821 2330 -158.263 0.000 0.7716 0.7568 1
1822 1823 1.998 0.000 0.7600 0.5866 1
1822 1824 0.997 0.000 0.8946 0.7832 1
1822 1923 -72.021 0.000 0.7854 0.6411 1
1822 2182 -370.095 0.000 0.7339 0.5822 1
1822 2223 -444.114 0.000 0.7703 0.6108 1
1822 2244 -518.133 0.000 0.7239 0.5605 1
1822 2294 -666.171 0.000 0.7058 0.5921 1
1823 1824 -1.001 0.000 0.7698 0.6269 1
1823 1923 -74.019 0.000 0.8723 0.8102 1
1823 2019 -148.037 0.000 0.8006 0.8347 1
1823 2089 -223.058 0.000 0.8209 0.7517 1
1823 2091 -222.057 0.000 0.9336 0.8733 1
1823 2123 -297.076 0.000 0.7599 0.5896 1
1823 2131 -296.075 0.000 0.8592 0.7774 1
1823 2179 -370.094 0.000 0.8358 0.7384 1
1823 2180 -371.095 0.000 0.7483 0.5741 1
1823 2182 -372.093 0.000 0.7065 0.5337 1
1823 2221 -445.114 0.000 0.7995 0.6085 1
1823 2223 -446.112 0.000 0.7513 0.5442 1
1823 2224 -444.113 0.000 0.8840 0.7577 1
1823 2243 -519.133 0.000 0.7688 0.5994 1
1823 2244 -520.131 0.000 0.7160 0.5169 1
1823 2245 -518.132 0.000 0.8374 0.7583 1
1823 2275 -594.150 0.000 0.7213 0.5608 1
1823 2276 -593.152 0.000 0.7527 0.6046 1
1823 2278 -592.151 0.000 0.8224 0.7577 1
1823 2293 -666.170 0.000 0.8217 0.7740 1
1823 2294 -668.169 0.000 0.7318 0.5806 1
1823 2295 -667.171 0.000 0.7662 0.6295 1
1823 2306 -740.189 0.000 0.7381 0.7596 1
1824 1923 -73.018 0.000 0.7983 0.7242 1
1824 2089 -222.057 0.000 0.7922 0.6795 1
1824 2123 -296.075 0.000 0.7556 0.5860 1
1824 2180 -370.094 0.000 0.7273 0.5443 1
1824 2221 -444.113 0.000 0.7718 0.5800 1
1824 2223 -445.112 0.000 0.7095 0.5047 1
1824 2243 -518.132 0.000 0.7262 0.5518 1
1824 2295 -666.170 0.000 0.7003 0.5619 1
1825 2001 21.984 0.000 0.7770 0.4263 1
1828 1875 -14.016 0.000 0.9884 0.9317 1
1828 1897 50.016 0.000 0.9819 0.7806 1
1828 1900 24.000 0.000 0.9850 0.7816 1
1828 1903 -2.016 0.000 0.9940 0.9453 1
1828 1918 -2.016 0.000 0.9935 0.9317 1
1828 1955 -28.032 0.000 0.9404 0.7008 1
1828 1969 9.984 0.000 0.9935 0.9317 1
1828 1982 -16.031 0.000 0.9857 0.8945 1
1828 2007 -4.032 0.000 0.9900 0.8940 1
1829 1973 84.057 0.000 0.9016 0.7684 1
1829 1974 -148.089 0.000 0.7182 0.5569 1
1829 1975 -113.052 0.000 0.7060 0.5804 1
1829 1995 -162.104 0.000 0.7244 0.6602 1
1829 2050 68.062 0.000 0.8724 0.7456 1
1829 2054 -146.076 0.000 0.8038 0.6267 1
1829 2056 -174.104 0.000 0.8193 0.7245 1
1829 2065 -111.036 0.000 0.7660 0.5905 1
1829 2112 15.995 0.000 0.9382 0.7787 1
1829 2128 -125.051 0.000 0.7437 0.5723 1
1829 2138 -160.089 0.000 0.7320 0.5211 1
1829 2228 -176.084 0.000 0.7243 0.5923 1
1829 2283 -259.186 0.000 0.7259 0.5927 1
1829 2301 -130.078 0.000 0.8084 0.6095 1
1829 2310 -260.198 0.000 0.7207 0.5476 1
1829 2328 -144.094 0.000 0.7130 0.5811 1
1835 1881 -148.074 0.000 0.9220 0.8094 1
1835 2068 176.032 0.000 0.9261 0.9214 1
1841 1843 -17.027 0.000 0.9738 0.8623 1
1841 1845 -45.058 0.000 0.8875 0.7828 1
1841 1866 -45.058 0.000 0.8666 0.7562 1
1841 1872 0.000 0.000 0.9740 0.8265 1
1841 1921 -45.058 0.000 0.8473 0.6350 1
1841 1946 0.000 0.000 0.9563 0.8193 1
1841 1948 -45.058 0.000 0.8696 0.7043 1
1843 1845 -28.031 0.000 0.8967 0.7452 1
1843 1848 -42.050 0.000 0.7068 0.5919 1
1843 1866 -28.031 0.000 0.8898 0.8395 1
1843 1872 17.027 0.000 0.9622 0.8872 1
1843 1921 -28.031 0.000 0.8805 0.7377 1
1843 1946 17.027 0.000 0.9217 0.8312 1
1843 1948 -28.031 0.000 0.8905 0.7927 1
1845 1848 -14.018 0.000 0.7539 0.6500 1
1845 1866 0.000 0.000 0.9656 0.7790 1
1845 1872 45.058 0.000 0.8713 0.6940 1
1845 1921 0.000 0.000 0.9533 0.7110 1
1845 1946 45.058 0.000 0.8654 0.6999 1
1845 1948 0.000 0.000 0.9590 0.7472 1
1848 1866 14.018 0.000 0.7790 0.6500 1
1848 1921 14.018 0.000 0.7745 0.6058 1
1848 1948 14.018 0.000 0.7859 0.6500 1
1852 1864 38.016 0.000 0.8288 0.7336 1
1852 1922 -14.016 0.000 0.7028 0.5589 1
1859 2073 -242.167 0.000 0.7366 0.6540 1
1859 2309 -98.161 0.000 0.7185 0.7033 1
1864 1886 -244.140 0.000 0.7050 0.7901 1
1864 1922 -52.031 0.000 0.8438 0.7097 1
1864 2069 79.966 0.000 0.8255 0.9289 1
1864 2330 -182.263 0.000 0.7438 0.7123 1
1864 2336 -184.279 0.000 0.7760 0.6893 1
1866 1872 45.058 0.000 0.8742 0.8395 1
1866 1921 0.000 0.000 0.9857 0.9111 1
1866 1946 45.058 0.000 0.8493 0.8312 1
1866 1948 0.000 0.000 0.9904 0.9546 1
1869 1891 -7.990 0.000 0.8445 0.6203 1
1869 1907 -0.000 0.000 0.9564 0.7500 1
1869 2077 13.979 0.000 0.8921 0.6639 1
1870 2075 13.979 0.000 0.8960 0.6469 1
1872 1921 -45.058 0.000 0.8609 0.7532 1
1872 1946 0.000 0.000 0.9582 0.9078 1
1872 1948 -45.058 0.000 0.8782 0.8234 1
1875 1897 64.032 0.000 0.9853 0.7966 1
1875 1900 38.016 0.000 0.9836 0.7751 1
1875 1903 12.000 0.000 0.9872 0.9107 1
1875 1918 12.000 0.000 0.9945 0.9369 1
1875 1955 -14.016 0.000 0.9420 0.7008 1
1875 1969 24.000 0.000 0.9941 0.9369 1
1875 1982 -2.016 0.000 0.9954 0.9459 1
1875 2007 9.984 0.000 0.9852 0.8697 1
1879 1890 0.074 0.000 0.9108 0.8384 1
1881 1886 -26.016 0.000 0.8181 0.6900 1
1881 2068 324.106 0.000 0.8732 0.8346 1
1884 2001 -2.016 0.000 0.7777 0.4887 1
1886 2069 324.106 0.000 0.9014 0.8161 1
1890 1892 -1.003 0.000 0.8060 0.7061 1
1891 1907 7.990 0.000 0.8102 0.5041 1
1891 2077 21.969 0.000 0.8491 0.6426 1
1894 1904 26.015 0.000 0.7701 0.7472 1
1894 2069 21.984 0.000 0.7078 0.6618 1
1894 2083 -4.030 0.000 0.7679 0.6647 1
1894 2248 -258.198 0.000 0.7469 0.6720 1
1894 2283 -261.218 0.000 0.8370 0.8176 1
1894 2284 -260.213 0.000 0.8031 0.7014 1
1894 2310 -262.229 0.000 0.8360 0.7422 1
1894 2312 -236.214 0.000 0.7228 0.6677 1
1894 2322 -264.245 0.000 0.8995 0.8160 1
1894 2324 -238.229 0.000 0.9221 0.8437 1
1894 2329 -266.261 0.000 0.8153 0.6518 1
1894 2330 -240.245 0.000 0.7168 0.5914 1
1897 1900 -26.016 0.000 0.9917 0.9231 1
1897 1903 -52.031 0.000 0.9845 0.8319 1
1897 1918 -52.031 0.000 0.9798 0.7454 1
1897 1955 -78.048 0.000 0.9393 0.7680 1
1897 1969 -40.032 0.000 0.9799 0.7454 1
1897 1982 -66.047 0.000 0.9813 0.7966 1
1897 2007 -54.047 0.000 0.9858 0.8568 1
1900 1903 -26.016 0.000 0.9866 0.8218 1
1900 1918 -26.016 0.000 0.9802 0.7349 1
1900 1955 -52.032 0.000 0.9395 0.7680 1
1900 1969 -14.016 0.000 0.9801 0.7349 1
1900 1982 -40.031 0.000 0.9797 0.7751 1
1900 2007 -28.032 0.000 0.9824 0.8218 1
1903 1918 -0.000 0.000 0.9823 0.8559 1
1903 1955 -26.016 0.000 0.9306 0.7008 1
1903 1969 11.999 0.000 0.9822 0.8559 1
1903 1982 -14.016 0.000 0.9833 0.9107 1
1903 2007 -2.016 0.000 0.9942 0.9437 1
1904 1905 -1.003 0.000 0.7778 0.7229 1
1904 1986 -2.016 0.000 0.9005 0.8244 1
1904 1988 -3.019 0.000 0.7407 0.6379 1
1904 2068 21.984 0.000 0.7483 0.5872 1
1904 2069 -4.031 0.000 0.8531 0.7507 1
1904 2136 -6.047 0.000 0.7538 0.6188 1
1904 2153 -420.251 0.000 0.7521 0.7106 1
1904 2169 -422.267 0.000 0.7148 0.6645 1
1904 2192 -282.198 0.000 0.7484 0.6775 1
1904 2248 -284.213 0.000 0.7189 0.6563 1
1904 2289 -260.214 0.000 0.8415 0.7621 1
1904 2309 -300.245 0.000 0.7007 0.6270 1
1904 2312 -262.229 0.000 0.9099 0.8365 1
1904 2324 -264.245 0.000 0.7452 0.7324 1
1905 1986 -1.012 0.000 0.7312 0.6663 1
1905 1988 -2.016 0.000 0.8350 0.6976 1
1905 2069 -3.028 0.000 0.7161 0.6362 1
1905 2289 -259.210 0.000 0.7061 0.6038 1
1907 2077 13.979 0.000 0.8806 0.5618 1
1921 1946 45.058 0.000 0.8357 0.7104 1
1921 1948 0.000 0.000 0.9846 0.9323 1
1923 2019 -74.019 0.000 0.8505 0.7875 1
1923 2089 -149.039 0.000 0.7424 0.6643 1
1923 2091 -148.038 0.000 0.8835 0.8245 1
1923 2123 -223.057 0.000 0.8345 0.6104 1
1923 2131 -222.056 0.000 0.9518 0.8154 1
1923 2179 -296.075 0.000 0.9132 0.7557 1
1923 2180 -297.076 0.000 0.8146 0.5836 1
1923 2182 -298.075 0.000 0.7546 0.4949 1
1923 2221 -371.095 0.000 0.8077 0.5752 1
1923 2223 -372.094 0.000 0.7758 0.5257 1
1923 2224 -370.094 0.000 0.8979 0.7403 1
1923 2243 -445.114 0.000 0.8081 0.5800 1
1923 2244 -446.113 0.000 0.7652 0.4970 1
1923 2245 -444.113 0.000 0.9020 0.7744 1
1923 2275 -520.132 0.000 0.7707 0.5288 1
1923 2276 -519.133 0.000 0.8094 0.6013 1
1923 2278 -518.132 0.000 0.8823 0.7551 1
1923 2293 -592.151 0.000 0.8704 0.7861 1
1923 2294 -594.151 0.000 0.7609 0.5355 1
1923 2295 -593.152 0.000 0.8082 0.6258 1
1923 2306 -666.170 0.000 0.7799 0.7762 1
1923 2308 -667.171 0.000 0.7152 0.6306 1
1932 1933 45.058 0.000 0.8948 0.7699 1
1933 1934 -1.003 0.000 0.8185 0.6752 1
1934 2030 -27.028 0.000 0.9702 0.8509 1
1940 2000 -2.015 0.000 0.8153 0.7137 1
1946 1948 -45.058 0.000 0.8506 0.7745 1
1955 1969 38.016 0.000 0.9462 0.7008 1
1955 1982 12.000 0.000 0.9391 0.7008 1
1955 2007 24.000 0.000 0.9292 0.7008 1
1957 1960 -18.010 0.000 0.8583 0.8463 1
1957 2024 -4.031 0.000 0.8782 0.8651 1
1960 2024 13.979 0.000 0.8597 0.8307 1
1971 1974 28.031 0.000 0.8303 0.6505 1
1971 1975 63.068 0.000 0.8234 0.6699 1
1971 1993 -14.016 0.000 0.7913 0.7355 1
1971 2054 30.044 0.000 0.7826 0.6093 1
1971 2065 65.083 0.000 0.7323 0.5631 1
1971 2231 46.041 0.000 0.7568 0.6675 1
1971 2301 46.041 0.000 0.7682 0.5838 1
1973 1974 -232.146 0.000 0.7388 0.6326 1
1973 1975 -197.109 0.000 0.7237 0.6469 1
1973 2050 -15.995 0.000 0.9205 0.8799 1
1973 2054 -230.133 0.000 0.7425 0.5815 1
1973 2056 -258.161 0.000 0.7875 0.7507 1
1973 2065 -195.094 0.000 0.7579 0.6290 1
1973 2112 -68.062 0.000 0.9373 0.8504 1
1973 2128 -209.109 0.000 0.7103 0.5728 1
1973 2258 155.131 0.000 0.7407 0.6445 1
1973 2301 -214.136 0.000 0.8209 0.6702 1
1973 2328 -228.151 0.000 0.7251 0.6371 1
1974 1975 35.037 0.000 0.9339 0.8504 1
1974 1995 -14.016 0.000 0.9045 0.8313 1
1974 2048 -14.015 0.000 0.8048 0.7072 1
1974 2050 216.151 0.000 0.7378 0.6299 1
1974 2054 2.013 0.000 0.8955 0.8295 1
1974 2056 -26.015 0.000 0.8387 0.7067 1
1974 2065 37.053 0.000 0.8997 0.8711 1
1974 2112 164.084 0.000 0.7605 0.6983 1
1974 2138 -12.000 0.000 0.7228 0.6946 1
1974 2231 18.010 0.000 0.7750 0.6178 1
1974 2301 18.010 0.000 0.9035 0.8390 1
1975 1994 -14.015 0.000 0.8190 0.7475 1
1975 2054 -33.024 0.000 0.8732 0.7994 1
1975 2056 -61.052 0.000 0.7985 0.6948 1
1975 2065 2.016 0.000 0.9168 0.8800 1
1975 2112 129.047 0.000 0.7426 0.6916 1
1975 2128 -12.000 0.000 0.7403 0.7506 1
1975 2231 -17.027 0.000 0.7364 0.6217 1
1975 2301 -17.027 0.000 0.8946 0.8075 1
1980 2173 18.010 0.000 0.7755 0.7466 1
1980 2190 15.995 0.000 0.7802 0.6974 1
1980 2242 13.980 0.000 0.7005 0.6545 1
1981 2025 -2.015 0.000 0.8332 0.8013 1
1981 2052 -0.000 0.000 0.7146 0.7097 1
1981 2090 -4.031 0.000 0.9435 0.9283 1
1981 2095 21.985 0.000 0.8502 0.7835 1
1981 2176 18.011 0.000 0.8401 0.7987 1
1981 2192 15.995 0.000 0.7709 0.7307 1
1982 2007 12.000 0.000 0.9811 0.8697 1
1986 1988 -1.003 0.000 0.8032 0.6870 1
1986 2069 -2.016 0.000 0.8857 0.7287 1
1986 2083 -28.030 0.000 0.7596 0.6173 1
1986 2136 -4.031 0.000 0.8470 0.7044 1
1986 2312 -260.213 0.000 0.7884 0.6930 1
1986 2324 -262.229 0.000 0.7296 0.5901 1
1986 2330 -264.245 0.000 0.8539 0.6539 1
1988 2069 -1.013 0.000 0.7647 0.6851 1
1988 2136 -3.028 0.000 0.7525 0.6851 1
1993 1994 63.069 0.000 0.8420 0.6688 1
1993 1995 28.031 0.000 0.8346 0.6488 1
1993 2048 28.032 0.000 0.7611 0.5327 1
1993 2128 65.084 0.000 0.7342 0.5152 1
1993 2138 30.047 0.000 0.7258 0.4905 1
1993 2139 2.016 0.000 0.7816 0.6690 1
1993 2253 44.026 0.000 0.8480 0.7077 1
1993 2328 46.042 0.000 0.7555 0.5878 1
1994 1995 -35.037 0.000 0.8532 0.7584 1
1994 2048 -35.037 0.000 0.7463 0.5668 1
1994 2128 2.015 0.000 0.8130 0.6994 1
1994 2138 -33.022 0.000 0.7370 0.5795 1
1994 2139 -61.053 0.000 0.7728 0.6997 1
1994 2253 -19.043 0.000 0.8495 0.7051 1
1994 2328 -17.027 0.000 0.8062 0.7380 1
1995 2048 0.000 0.000 0.8261 0.6867 1
1995 2112 178.099 0.000 0.7264 0.7486 1
1995 2128 37.053 0.000 0.9037 0.8392 1
1995 2138 2.016 0.000 0.8625 0.7687 1
1995 2139 -26.016 0.000 0.7703 0.6962 1
1995 2253 15.995 0.000 0.9488 0.8731 1
1995 2328 18.010 0.000 0.8497 0.7998 1
2000 2050 -10.980 0.000 0.7086 0.6204 1
2000 2112 -63.047 0.000 0.7028 0.5842 1
2009 2066 -14.016 0.000 0.9432 0.7736 1
2009 2098 -28.031 0.000 0.9463 0.8644 1
2009 2117 -42.047 0.000 0.9410 0.8472 1
2009 2163 -56.063 0.000 0.8321 0.7864 1
2019 2089 -75.020 0.000 0.8436 0.7691 1
2019 2091 -74.019 0.000 0.9354 0.9340 1
2019 2123 -149.038 0.000 0.8392 0.6811 1
2019 2131 -148.038 0.000 0.9345 0.8651 1
2019 2179 -222.057 0.000 0.9638 0.8409 1
2019 2180 -223.057 0.000 0.8711 0.6722 1
2019 2182 -224.056 0.000 0.8167 0.5766 1
2019 2221 -297.076 0.000 0.8609 0.6607 1
2019 2223 -298.075 0.000 0.8203 0.5914 1
2019 2224 -296.076 0.000 0.9410 0.8191 1
2019 2243 -371.095 0.000 0.8437 0.6596 1
2019 2244 -372.094 0.000 0.7969 0.5564 1
2019 2245 -370.094 0.000 0.9262 0.8489 1
2019 2275 -446.113 0.000 0.8224 0.6104 1
2019 2276 -445.114 0.000 0.8582 0.6926 1
2019 2278 -444.114 0.000 0.9338 0.8573 1
2019 2293 -518.132 0.000 0.9307 0.8893 1
2019 2294 -520.132 0.000 0.8265 0.6226 1
2019 2295 -519.133 0.000 0.8684 0.7272 1
2019 2304 -594.151 0.000 0.7591 0.6645 1
2019 2306 -592.151 0.000 0.8543 0.8461 1
2019 2308 -593.152 0.000 0.7854 0.7332 1
2019 2318 -668.170 0.000 0.7363 0.6564 1
2025 2052 2.014 0.000 0.7427 0.6948 1
2025 2090 -2.016 0.000 0.8607 0.8052 1
2025 2095 24.000 0.000 0.8578 0.7718 1
2025 2176 20.025 0.000 0.8609 0.8368 1
2025 2191 17.007 0.000 0.7472 0.6972 1
2025 2192 18.010 0.000 0.8186 0.7866 1
2025 2248 15.995 0.000 0.8165 0.8039 1
2025 2284 13.980 0.000 0.7224 0.6779 1
2041 2044 -1.003 0.000 0.7940 0.6502 1
2048 2128 37.052 0.000 0.7942 0.7306 1
2048 2138 2.015 0.000 0.8115 0.7494 1
2048 2139 -26.016 0.000 0.7762 0.6625 1
2048 2253 15.994 0.000 0.8493 0.6888 1
2048 2328 18.010 0.000 0.7786 0.6522 1
2050 2054 -214.138 0.000 0.7515 0.6087 1
2050 2056 -242.167 0.000 0.7767 0.7581 1
2050 2065 -179.099 0.000 0.7328 0.5899 1
2050 2112 -52.067 0.000 0.9254 0.8306 1
2050 2128 -193.114 0.000 0.7001 0.5685 1
2050 2258 171.126 0.000 0.7117 0.5975 1
2050 2301 -198.141 0.000 0.8256 0.6802 1
2050 2328 -212.156 0.000 0.7148 0.6371 1
2052 2090 -4.031 0.000 0.7067 0.6972 1
2052 2095 21.986 0.000 0.7484 0.7299 1
2052 2176 18.011 0.000 0.8683 0.7303 1
2052 2191 14.992 0.000 0.8687 0.7191 1
2052 2192 15.996 0.000 0.8224 0.6920 1
2052 2194 12.984 0.000 0.7335 0.6450 1
2052 2248 13.981 0.000 0.8635 0.7383 1
2052 2254 12.977 0.000 0.7607 0.6986 1
2052 2283 10.961 0.000 0.7042 0.6302 1
2052 2284 11.965 0.000 0.7925 0.6490 1
2052 2289 37.980 0.000 0.8313 0.7178 1
2052 2309 -2.051 0.000 0.8087 0.7117 1
2054 2056 -28.028 0.000 0.8732 0.7361 1
2054 2065 35.040 0.000 0.9044 0.8513 1
2054 2112 162.071 0.000 0.8002 0.6920 1
2054 2138 -14.013 0.000 0.8871 0.7888 1
2054 2231 15.998 0.000 0.7593 0.6055 1
2054 2301 15.998 0.000 0.9222 0.8294 1
2056 2065 63.068 0.000 0.8470 0.6967 1
2056 2112 190.099 0.000 0.8415 0.8020 1
2056 2139 -14.016 0.000 0.7646 0.6749 1
2056 2231 44.026 0.000 0.7590 0.6783 1
2056 2301 44.026 0.000 0.8699 0.7144 1
2062 2132 -28.031 0.000 0.9681 0.9193 1
2062 2208 -56.062 0.000 0.8539 0.7663 1
2062 2303 -189.173 0.000 0.7010 0.5935 1
2065 2112 127.031 0.000 0.8040 0.7279 1
2065 2128 -14.015 0.000 0.8916 0.8646 1
2065 2138 -49.053 0.000 0.7070 0.7087 1
2065 2231 -19.042 0.000 0.7047 0.5618 1
2065 2301 -19.042 0.000 0.9165 0.8604 1
2066 2098 -14.016 0.000 0.9018 0.6733 1
2066 2117 -28.031 0.000 0.9171 0.7760 1
2066 2163 -42.047 0.000 0.7939 0.6287 1
2068 2069 -26.016 0.000 0.7736 0.6462 1
2068 2136 -28.031 0.000 0.8749 0.8134 1
2068 2202 -56.062 0.000 0.7645 0.7374 1
2068 2331 -262.229 0.000 0.7044 0.6486 1
2069 2136 -2.016 0.000 0.9110 0.8687 1
2069 2324 -260.213 0.000 0.7135 0.6939 1
2069 2330 -262.229 0.000 0.9083 0.8142 1
2069 2331 -236.214 0.000 0.8432 0.7473 1
2069 2336 -264.245 0.000 0.8142 0.7019 1
2070 2154 -457.304 0.000 0.7355 0.5576 1
2070 2198 -459.319 0.000 0.7172 0.5554 1
2070 2211 -276.209 0.000 0.7549 0.5572 1
2070 2235 2.016 0.000 0.7775 0.6263 1
2070 2250 -421.304 0.000 0.7032 0.5626 1
2070 2258 -0.000 0.000 0.8134 0.6172 1
2070 2261 -461.335 0.000 0.7109 0.5838 1
2070 2265 -435.319 0.000 0.7214 0.5370 1
2071 2106 0.177 0.000 0.7455 0.7227 1
2071 2210 -57.066 0.000 0.7342 0.7302 1
2071 2216 -56.062 0.000 0.7142 0.6581 1
2071 2303 -112.125 0.000 0.7861 0.6659 1
2073 2153 24.000 0.000 0.7445 0.6132 1
2073 2169 21.985 0.000 0.7769 0.6550 1
2073 2176 164.068 0.000 0.7671 0.7580 1
2073 2191 161.049 0.000 0.7228 0.7109 1
2073 2192 162.053 0.000 0.7997 0.8071 1
2073 2248 160.038 0.000 0.7600 0.7996 1
2073 2289 184.037 0.000 0.7078 0.7321 1
2083 2136 23.998 0.000 0.7648 0.6648 1
2083 2322 -260.215 0.000 0.8381 0.7870 1
2083 2329 -262.231 0.000 0.8559 0.7867 1
2083 2330 -236.215 0.000 0.7040 0.6725 1
2083 2336 -238.231 0.000 0.8245 0.8130 1
2085 2161 -28.031 0.000 0.9065 0.8164 1
2089 2091 1.001 0.000 0.8489 0.7438 1
2089 2123 -74.018 0.000 0.8355 0.6213 1
2089 2131 -73.017 0.000 0.8899 0.7160 1
2089 2179 -147.036 0.000 0.8441 0.6641 1
2089 2180 -148.037 0.000 0.8922 0.6703 1
2089 2182 -149.036 0.000 0.8258 0.5858 1
2089 2221 -222.056 0.000 0.9106 0.6707 1
2089 2223 -223.055 0.000 0.8654 0.6193 1
2089 2224 -221.055 0.000 0.8222 0.6438 1
2089 2243 -296.075 0.000 0.8757 0.6526 1
2089 2244 -297.074 0.000 0.8251 0.5731 1
2089 2245 -295.074 0.000 0.7794 0.6332 1
2089 2275 -371.093 0.000 0.8330 0.6089 1
2089 2276 -370.094 0.000 0.8709 0.6774 1
2089 2278 -369.093 0.000 0.7756 0.6387 1
2089 2293 -443.112 0.000 0.7767 0.6650 1
2089 2294 -445.112 0.000 0.8367 0.6215 1
2089 2295 -444.113 0.000 0.8716 0.6883 1
2089 2304 -519.131 0.000 0.7830 0.6740 1
2089 2308 -518.132 0.000 0.7936 0.7140 1
2089 2318 -593.150 0.000 0.7726 0.7037 1
2090 2095 26.017 0.000 0.8368 0.7856 1
2090 2176 22.042 0.000 0.8185 0.7905 1
2090 2192 20.027 0.000 0.7770 0.7396 1
2090 2248 18.012 0.000 0.8092 0.7663 1
2090 2284 15.996 0.000 0.7845 0.7166 1
2091 2123 -75.019 0.000 0.8568 0.7088 1
2091 2131 -74.018 0.000 0.8941 0.8230 1
2091 2179 -148.037 0.000 0.9542 0.8731 1
2091 2180 -149.038 0.000 0.8593 0.6866 1
2091 2182 -150.037 0.000 0.7992 0.5937 1
2091 2221 -223.057 0.000 0.8766 0.6789 1
2091 2223 -224.056 0.000 0.8304 0.6111 1
2091 2224 -222.056 0.000 0.9636 0.8446 1
2091 2243 -297.076 0.000 0.8534 0.6765 1
2091 2244 -298.075 0.000 0.7971 0.5718 1
2091 2245 -296.075 0.000 0.9536 0.8993 1
2091 2275 -372.094 0.000 0.8114 0.6216 1
2091 2276 -371.095 0.000 0.8537 0.7016 1
2091 2278 -370.094 0.000 0.9342 0.8893 1
2091 2293 -444.113 0.000 0.9348 0.9139 1
2091 2294 -446.113 0.000 0.8159 0.6338 1
2091 2295 -445.114 0.000 0.8646 0.7272 1
2091 2304 -520.132 0.000 0.7593 0.6645 1
2091 2306 -518.132 0.000 0.8587 0.8331 1
2091 2308 -519.133 0.000 0.7769 0.7332 1
2091 2318 -594.151 0.000 0.7388 0.6564 1
2098 2117 -14.015 0.000 0.9457 0.8111 1
2098 2163 -28.031 0.000 0.8632 0.7859 1
2106 2260 0.000 0.000 0.8939 0.6123 1
2112 2128 -141.047 0.000 0.7636 0.6830 1
2112 2138 -176.084 0.000 0.7489 0.6207 1
2112 2228 -192.079 0.000 0.7004 0.5923 1
2112 2258 223.193 0.000 0.7508 0.6983 1
2112 2301 -146.073 0.000 0.8588 0.7404 1
2112 2310 -276.193 0.000 0.7008 0.5684 1
2112 2328 -160.089 0.000 0.7214 0.6371 1
2117 2163 -14.016 0.000 0.8629 0.7875 1
2122 2239 21.984 0.000 0.9039 0.7677 1
2123 2131 1.001 0.000 0.8579 0.6940 1
2123 2179 -73.018 0.000 0.8966 0.8240 1
2123 2180 -74.019 0.000 0.9678 0.9325 1
2123 2182 -75.018 0.000 0.8977 0.8003 1
2123 2221 -148.038 0.000 0.9660 0.9271 1
2123 2223 -149.036 0.000 0.9018 0.8106 1
2123 2224 -147.037 0.000 0.8700 0.7658 1
2123 2243 -222.057 0.000 0.9633 0.9166 1
2123 2244 -223.056 0.000 0.8900 0.7773 1
2123 2245 -221.056 0.000 0.8337 0.6629 1
2123 2275 -297.075 0.000 0.8914 0.8131 1
2123 2276 -296.076 0.000 0.9492 0.9188 1
2123 2278 -295.075 0.000 0.8124 0.6267 1
2123 2293 -369.094 0.000 0.8074 0.6267 1
2123 2294 -371.094 0.000 0.8877 0.8238 1
2123 2295 -370.095 0.000 0.9338 0.8974 1
2123 2304 -445.113 0.000 0.8237 0.7548 1
2123 2306 -443.113 0.000 0.7351 0.5596 1
2123 2308 -444.113 0.000 0.8470 0.7608 1
2123 2318 -519.132 0.000 0.8150 0.7074 1
2128 2138 -35.037 0.000 0.9298 0.8499 1
2128 2139 -63.068 0.000 0.8739 0.7047 1
2128 2253 -21.058 0.000 0.8587 0.7632 1
2128 2301 -5.027 0.000 0.7068 0.7293 1
2128 2328 -19.042 0.000 0.9101 0.7753 1
2131 2179 -74.019 0.000 0.9784 0.9473 1
2131 2180 -75.020 0.000 0.8686 0.7096 1
2131 2182 -76.018 0.000 0.8115 0.6253 1
2131 2221 -149.039 0.000 0.8825 0.7470 1
2131 2223 -150.037 0.000 0.8255 0.6371 1
2131 2224 -148.038 0.000 0.9737 0.9289 1
2131 2243 -223.058 0.000 0.8688 0.7288 1
2131 2244 -224.056 0.000 0.8116 0.6080 1
2131 2245 -222.057 0.000 0.9733 0.9355 1
2131 2275 -298.075 0.000 0.8232 0.6442 1
2131 2276 -297.077 0.000 0.8626 0.7253 1
2131 2278 -296.076 0.000 0.9670 0.9419 1
2131 2293 -370.095 0.000 0.9433 0.8831 1
2131 2294 -372.094 0.000 0.8203 0.6498 1
2131 2295 -371.096 0.000 0.8670 0.7415 1
2131 2304 -446.114 0.000 0.7582 0.6645 1
2131 2306 -444.114 0.000 0.8708 0.7838 1
2131 2308 -445.114 0.000 0.7854 0.7043 1
2131 2318 -520.132 0.000 0.7503 0.6393 1
2132 2208 -28.031 0.000 0.9355 0.9077 1
2132 2216 -105.079 0.000 0.7007 0.5189 1
2132 2303 -161.142 0.000 0.7105 0.5935 1
2136 2202 -28.031 0.000 0.9030 0.8325 1
2138 2139 -28.031 0.000 0.8904 0.6921 1
2138 2253 13.979 0.000 0.8054 0.6832 1
2138 2301 30.010 0.000 0.7018 0.6866 1
2138 2328 15.995 0.000 0.8665 0.6883 1
2139 2253 42.010 0.000 0.7815 0.7425 1
2139 2328 44.026 0.000 0.8886 0.7829 1
2146 2210 -29.035 0.000 0.8609 0.7035 1
2146 2216 -28.031 0.000 0.8302 0.7487 1
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2146 2303 -84.094 0.000 0.8932 0.8659 1
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2154 2198 -2.016 0.000 0.9340 0.8755 1
2154 2211 181.095 0.000 0.9225 0.8871 1
2154 2258 457.304 0.000 0.7765 0.7331 1
2154 2261 -4.031 0.000 0.8560 0.7391 1
2154 2265 21.984 0.000 0.9370 0.8938 1
2154 2288 -18.047 0.000 0.9203 0.8552 1
2154 2290 -19.007 0.000 0.7742 0.6931 1
2154 2333 162.053 0.000 0.8524 0.6588 1
2173 2190 -2.015 0.000 0.8880 0.8648 1
2173 2242 -4.031 0.000 0.9089 0.8802 1
2176 2190 -6.970 0.000 0.7080 0.5670 1
2176 2191 -3.019 0.000 0.9393 0.8780 1
2176 2192 -2.015 0.000 0.9412 0.9001 1
2176 2194 -5.027 0.000 0.7592 0.7208 1
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2176 2283 -7.050 0.000 0.7376 0.6292 1
2176 2284 -6.046 0.000 0.8988 0.8880 1
2176 2289 19.969 0.000 0.9547 0.8911 1
2176 2309 -20.062 0.000 0.8888 0.7185 1
2176 2310 -8.061 0.000 0.7264 0.7129 1
2176 2312 17.954 0.000 0.7449 0.7262 1
2179 2180 -1.001 0.000 0.8708 0.6971 1
2179 2182 -1.999 0.000 0.8075 0.5888 1
2179 2221 -75.020 0.000 0.8931 0.7471 1
2179 2223 -76.018 0.000 0.8321 0.6264 1
2179 2224 -74.019 0.000 0.9835 0.9567 1
2179 2243 -149.039 0.000 0.8785 0.7497 1
2179 2244 -150.037 0.000 0.8177 0.6152 1
2179 2245 -148.038 0.000 0.8800 0.8855 1
2179 2275 -224.056 0.000 0.8299 0.6418 1
2179 2276 -223.057 0.000 0.8800 0.7561 1
2179 2278 -222.057 0.000 0.9826 0.9324 1
2179 2293 -296.076 0.000 0.9694 0.8909 1
2179 2294 -298.075 0.000 0.8277 0.6338 1
2179 2295 -297.076 0.000 0.8802 0.7535 1
2179 2304 -372.095 0.000 0.7758 0.6645 1
2179 2306 -370.095 0.000 0.8952 0.7883 1
2179 2308 -371.095 0.000 0.8087 0.7097 1
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nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 022131 0 ustar root root
nf_output/MSNLIB-POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065464 015340 0 ustar root root
nf_output/MMV_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015077 0 ustar root root
nf_output/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 017511 0 ustar root root
nf_output/GNPS-IOBA-NHC.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015003 0 ustar root root
nf_output/LEAFBOT.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 014165 0 ustar root root
nf_output/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 017636 0 ustar root root
nf_output/RESPECT.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014223 0 ustar root root
nf_output/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 017071 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 022171 0 ustar root root
nf_output/MSNLIB-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015302 0 ustar root root
nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 016047 0 ustar root root
nf_output/ELIXDB-LICHEN-DATABASE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 016167 0 ustar root root
nf_output/GNPS-COLLECTIONS-MISC.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 016172 0 ustar root root
nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 017616 0 ustar root root
nf_output/BILELIB19.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014332 0 ustar root root
nf_output/GNPS-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014767 0 ustar root root
nf_output/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 017141 0 ustar root root
nf_output/MMV_NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015037 0 ustar root root
nf_output/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 021544 0 ustar root root
nf_output/GNPS-SCIEX-LIBRARY.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 015633 0 ustar root root
nf_output/IQAMDB.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 014046 0 ustar root root
nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 020273 0 ustar root root
nf_output/UM-NPDC.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014161 0 ustar root root
nf_output/GNPS-NIST14-MATCHES.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 015667 0 ustar root root
nf_output/PHENOLICSDB.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014650 0 ustar root root
nf_output/CMMC-FOOD-BIOMARKERS.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 016011 0 ustar root root
nf_output/MIADB.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 013725 0 ustar root root
nf_output/NEO-MSMS.mgf.tsv 0000644 0000000 0000000 00000000001 14764065457 014314 0 ustar root root
nf_output/GNPS-PRESTWICKPHYTOCHEM.mgf.tsv 0000644 0000000 0000000 00000000001 14764065452 016512 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14764066145 014003 5 ustar root root nf_output/networking/clustersummary_with_network.tsv 0000644 0000000 0000000 00000674462 14764066140 022462 0 ustar root root cluster index parent mass RTMean ATTRIBUTE_SampleType:GNPSGROUP:BLANK ATTRIBUTE_SampleType:GNPSGROUP:SAMPLE ATTRIBUTE_SampleType:GNPSGROUP:QC ATTRIBUTE_SampleName:GNPSGROUP:BLANK ATTRIBUTE_SampleName:GNPSGROUP:Fall ATTRIBUTE_SampleName:GNPSGROUP:QC ATTRIBUTE_SampleName:GNPSGROUP:Summer ATTRIBUTE_SampleName:GNPSGROUP:Winter ATTRIBUTE_Group:GNPSGROUP:BLANK ATTRIBUTE_Group:GNPSGROUP:Shade ATTRIBUTE_Group:GNPSGROUP:Sun ATTRIBUTE_Group:GNPSGROUP:QC component #Scan# Compound_Name
190 113.10731348285644 0.6404615 226429.67183333333 305937.69625 328522.115 226429.67183333333 278024.76208333333 328522.115 294879.97041666665 344908.35625 226429.67183333333 321027.0525 290848.34 328522.115 -1
211 114.09139256169529 0.6658447 604106.5583333332 317694.00834722223 286268.8445 604106.5583333332 271397.51895833336 286268.8445 320737.39 360947.11608333327 604106.5583333332 332235.4927777778 303152.5239166667 286268.8445 -1
203 118.065145459733 0.6465218 27349.4195 626847.2573611111 634639.2250000001 27349.4195 650107.4708333333 634639.2250000001 648270.6516666667 582163.6495833333 27349.4195 614922.7038888889 638771.8108333333 634639.2250000001 6
222 122.09644544961114 0.65812314 53557.462666666666 564425.8711111111 578460.9 53557.462666666666 533369.07 578460.9 542973.36875 616935.1745833333 53557.462666666666 579356.5866666667 549495.1555555556 578460.9 -1
228 130.06510282260734 0.66294706 0.0 506488.5955555556 457743.295 0.0 502062.21625000006 457743.295 588374.9683333334 429028.6020833333 0.0 490626.0533333333 522351.1377777778 457743.295 -1
225 132.08078888049943 0.6616057 6893.1895 2008988.3013888889 2045199.975 6893.1895 2167139.3833333333 2045199.975 1983585.7416666665 1876239.7791666668 6893.1895 1844490.558333333 2173486.0444444446 2045199.975 6
2353 133.1441997457359 12.953225 29297.456833333334 37757.58725 37517.08825 29297.456833333334 33567.189125 37517.08825 39032.13841666666 40673.434208333325 29297.456833333334 37478.790277777785 38036.38422222222 37517.08825 -1
158 134.11755234377208 0.61997783 328988.6112666667 595861.0209305555 538620.0900000001 328988.6112666667 571814.1733333333 538620.0900000001 317126.043625 898642.8458333333 328988.6112666667 430712.7316666667 761009.3101944444 538620.0900000001 66
127 136.061782070587 0.6048566 0.0 625063.7359722223 615570.1375 0.0 617159.8004166667 615570.1375 550143.1441666667 707888.2633333333 0.0 516683.0794444445 733444.3925 615570.1375 -1
201 143.07281162318824 0.6445235 0.0 669233.8813888889 700236.6637500001 0.0 687362.7316666666 700236.6637500001 694776.37 625562.5425 0.0 683337.9441666666 655129.818611111 700236.6637500001 -1
205 144.08075562876 0.64646107 210472.166 52496191.66666666 53553159.0 210472.166 54422760.41666666 53553159.0 53529631.25 49536183.333333336 210472.166 51273985.61111111 53718397.722222224 53553159.0 -1
186 145.08406083029814 0.64382285 14911.671666666669 5402803.151388888 5534161.0625 14911.671666666669 5584787.091666667 5534161.0625 5518387.583333333 5105234.779166667 14911.671666666669 5286686.483333333 5518919.819444444 5534161.0625 -1
67 146.08112365289264 0.58797115 0.0 9064538.003333334 9645442.25 0.0 8141511.976666667 9645442.25 10159627.791666666 8892474.241666667 0.0 6769594.076111112 11359481.930555556 9645442.25 73
73 147.08444930673787 0.5875693 0.0 547018.6664444444 590816.5025 0.0 480136.18141666666 590816.5025 614593.9391666666 546325.87875 0.0 399460.1667777777 694577.1661111111 590816.5025 73
2382 157.08347576882713 17.327272 301112.6966666667 310357.8864861111 427237.98 301112.6966666667 342586.54175000003 427237.98 271842.491875 316644.6258333333 301112.6966666667 321712.6737777777 299003.0991944445 427237.98 -1
2388 157.08347633837698 17.416628 794579.5199999999 803731.8591250001 633153.30625 794579.5199999999 814560.83625 633153.30625 830195.6516666667 766439.0894583333 794579.5199999999 842033.0052777778 765430.7129722221 633153.30625 -1
1076 159.0648922327589 2.3646681 141069.03766666667 191457.43972222225 196771.6725 141069.03766666667 201815.1441666667 196771.6725 195736.97 176820.205 141069.03766666667 196179.2672222222 186735.61222222223 196771.6725 57
223 161.10741873205072 0.6619359 0.0 173586.03643055554 177555.71375 0.0 194595.82475 177555.71375 126950.92104166666 199211.3635 0.0 180925.8140833333 166246.25877777778 177555.71375 -1
148 162.14876287765244 0.61801994 10207.262 1043261.4864583334 968348.5575 10207.262 1180941.7320833334 968348.5575 711310.2204166666 1237532.506875 10207.262 782268.8548611111 1304254.1180555555 968348.5575 66
37 163.03892091426422 0.57637954 52928.23583333333 453363.0170833334 453810.665 52928.23583333333 542860.91 453810.665 470659.7995833333 346568.3416666667 52928.23583333333 582194.3574999999 324531.67666666664 453810.665 -1 37.0 Spectral Match to Chicoric acid from NIST14
1182 173.13245464423585 3.0443115 0.0 3620.402361111111 0.0 0.0 0.0 0.0 10861.207083333333 0.0 0.0 7240.804722222222 0.0 0.0 54
1110 173.13249046275382 2.7183032 0.0 6473.842638888888 0.0 0.0 0.0 0.0 19421.527916666662 0.0 0.0 12947.685277777777 0.0 0.0 54
16 174.0760922853705 0.5713002 0.0 182740.2244513889 204590.35875 0.0 185927.30975 204590.35875 112999.24927083332 249294.11433333333 0.0 33441.95987500001 332038.4890277778 204590.35875 73 16.0 trans-ACPD
226 175.12299636929927 0.6629048 22813.81466666667 6080519.0 6275625.6875 22813.81466666667 6561887.625 6275625.6875 5978600.729166667 5701068.645833333 22813.81466666667 5556935.597222222 6604102.402777778 6275625.6875 -1 226.0 N-OMEGA-METHYLTRYPTAMINE
1183 175.14811197401366 3.0443115 0.0 5034.453611111111 0.0 0.0 0.0 0.0 15103.360833333332 0.0 0.0 10068.907222222222 0.0 0.0 62
1122 175.1481501046424 2.7264948 0.0 8155.208750000001 0.0 0.0 0.0 0.0 24465.62625 0.0 0.0 16310.4175 0.0 0.0 62
295 178.12271190374057 0.7297073 0.0 71545.51130555554 72571.72425 0.0 27855.440958333333 72571.72425 65538.16033333332 121242.932625 0.0 93727.01836111111 49364.00425 72571.72425 78
536 178.15902417406537 1.0190198 0.0 29157.50688194444 31299.533625000004 0.0 26998.75477083333 31299.533625000004 22285.319041666666 38188.44683333333 0.0 817.4264166666667 57497.58734722222 31299.533625000004 -1
524 181.12226170029905 0.9541832 0.0 93114.345 92389.42 0.0 97842.96416666669 92389.42 159535.449375 21964.62145833333 0.0 95657.61811111112 90571.0718888889 92389.42 -1
303 181.12228152648007 0.7368501 2084.8656666666666 871733.051388889 907669.2375 2084.8656666666666 907241.745 907669.2375 1504547.7166666668 203409.6925 2084.8656666666666 992885.0991666666 750581.0036111111 907669.2375 -1 303.0 15356-74-8
440 183.14923806432435 0.90096843 436855.87333333335 0.0 644.890625 436855.87333333335 0.0 644.890625 0.0 0.0 436855.87333333335 0.0 0.0 644.890625 -1
485 186.22163343243383 0.9302328 0.0 36439.830625 33840.735625 0.0 33003.125875000005 33840.735625 34385.12708333333 41931.23891666666 0.0 38052.06927777777 34827.59197222222 33840.735625 -1
192 187.12344200062472 0.6411108 0.0 1016158.4488888888 1049827.03625 0.0 1083678.1016666666 1049827.03625 1334414.5291666666 630382.7158333333 0.0 909126.950277778 1123189.9474999998 1049827.03625 -1
2378 189.0523146222517 17.06522 115805.44 94053.483375 81056.184125 115805.44 84656.361875 81056.184125 81834.48512499999 115669.60312499998 115805.44 85541.51372222223 102565.45302777778 81056.184125 55
2379 189.05232209295343 17.223917 129632.38416666666 139227.27536111113 106018.011125 129632.38416666666 138262.33337500002 106018.011125 138001.90558333334 141417.587125 129632.38416666666 145798.39797222224 132656.15274999998 106018.011125 55
2386 189.05232294977085 17.424519 552056.0499999999 315511.41518055554 299367.133125 552056.0499999999 312199.1597083333 299367.133125 338247.73291666666 296087.35291666666 552056.0499999999 332918.19730555563 298104.63305555563 299367.133125 55
2381 189.0523247009401 17.322275 175376.16 180852.17229166668 147590.06175 175376.16 159251.08774999998 147590.06175 150490.46808333334 232814.96104166663 175376.16 150679.42450000002 211024.92008333333 147590.06175 55
2392 189.0523277809785 17.548622 821989.2483333334 850086.8295833333 948706.10375 821989.2483333334 906732.8325 948706.10375 857838.1895833332 785689.4666666668 821989.2483333334 833457.4591666666 866716.2 948706.10375 55
304 189.05248672200705 0.7372338 108044.17333333334 545090.7619444444 571055.72625 108044.17333333334 549174.0133333333 571055.72625 514014.0816666667 572084.1908333334 108044.17333333334 527077.1805555555 563104.3433333333 571055.72625 -1
193 189.1386323706148 0.64176047 1389235.038333333 329170573.6111111 340224198.75 1389235.038333333 337907929.5833333 340224198.75 336020077.0833333 313583714.1666667 1389235.038333333 325281288.6111111 333059858.6111111 340224198.75 35 193.0 N,N-Dimethyltryptamine
195 190.141524171336 0.6427178 160945.1245 42650198.80555555 44073056.75 160945.1245 43802748.333333336 44073056.75 43588657.91666666 40559190.16666666 160945.1245 42140522.0 43159875.61111111 44073056.75 35
220 191.1177753264933 0.6558945 0.0 139325.41215277778 126546.24625 0.0 60177.16175 126546.24625 179978.22208333333 177820.85262500003 0.0 130646.13930555557 148004.68499999997 126546.24625 35
218 191.14493393613705 0.6448076 2081.709333333333 2274490.929166666 2388346.9875 2081.709333333333 2336915.5625 2388346.9875 2334559.7375000003 2151997.4875000003 2081.709333333333 2243149.4305555555 2305832.427777778 2388346.9875 35
318 192.1381438955285 0.7541399 40706.18899999999 170692.5191666667 174113.04125 40706.18899999999 27757.740833333333 174113.04125 34415.06933333333 449904.7473333333 40706.18899999999 156537.38041666668 184847.65791666665 174113.04125 -1 318.0 DEET
116 192.15923777408503 0.60304743 0.0 290248.2863472223 290700.57500000007 0.0 243962.87445833333 290700.57500000007 269894.66208333336 356887.3225 0.0 297790.95297222224 282705.6197222222 290700.57500000007 -1
1123 193.158724405729 2.7341406 0.0 11745.70080972222 1311.07045 0.0 0.0 1311.07045 34994.79509583333 242.30733333333333 0.0 23204.713888888888 286.6877305555556 1311.07045 62
1171 193.1587642202477 3.022305 0.0 6768.832777777778 1316.1607 0.0 0.0 1316.1607 20306.498333333333 0.0 0.0 13537.665555555555 0.0 1316.1607 62
224 197.1172836936728 0.65961367 2058.8038333333334 943240.5390416668 991567.03875 2058.8038333333334 1270998.2183333333 991567.03875 1326590.664583333 232132.7342083333 2058.8038333333334 990705.3233333334 895775.7547500001 991567.03875 -1 224.0 Loliolide
229 198.1275923966933 0.66640735 0.0 94502.05944444444 0.0 0.0 165471.845 0.0 118034.33333333331 0.0 0.0 0.0 189004.1188888889 0.0 46
1111 198.18518839142104 2.7183032 0.0 5005.4991666666665 0.0 0.0 0.0 0.0 15016.4975 0.0 0.0 10010.998333333331 0.0 0.0 138
1172 198.18520619215505 3.0357761 0.0 5661.7775 0.0 0.0 0.0 0.0 16985.3325 0.0 0.0 11323.555 0.0 0.0 138
240 198.18543012987416 0.684145 0.0 8410.341250000001 0.0 0.0 0.0 0.0 25231.023750000004 0.0 0.0 16820.682500000003 0.0 0.0 -1
141 202.18025457152544 0.60191333 161747.285 51326.87714444444 38892.2215 161747.285 24544.49564166667 38892.2215 101914.89258333332 27521.243208333337 161747.285 74237.64342777777 28416.110861111112 38892.2215 -1 141.0 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
2158 203.10656677799665 10.641341 0.0 111950.99651388888 128014.6225 0.0 233603.21275000004 128014.6225 99467.152875 2782.623916666667 0.0 165184.5298611111 58717.463166666654 128014.6225 -1
187 203.1543043208933 0.6360321 2195.278 1465943.9965277778 1529148.275 2195.278 1552711.2633333334 1529148.275 1904446.625 940674.10125 2195.278 1536908.5130555553 1394979.4799999995 1529148.275 -1
189 205.13343207361788 0.63932335 188516.245 12970960.895833334 12870472.375 188516.245 9438786.229166666 12870472.375 15285852.916666666 14188243.541666666 188516.245 13026412.027777778 12915509.763888888 12870472.375 35 189.0 5-methoxy AMT
300 205.1433759134767 0.75662345 317331.6588333333 2103.7001375 0.0 317331.6588333333 519.5686833333333 0.0 4633.330833333333 1158.200895833333 317331.6588333333 209.23955555555557 3998.160719444444 0.0 2
181 206.13682141858908 0.6429684 11195.764833333333 1520967.4756944445 1527115.0125000002 11195.764833333333 1093244.94375 1527115.0125000002 1796523.8458333332 1673133.6375 11195.764833333333 1520065.588611111 1521869.362777778 1527115.0125000002 35
306 206.14666490195032 0.7369368 26590.946666666667 0.0 0.0 26590.946666666667 0.0 0.0 0.0 0.0 26590.946666666667 0.0 0.0 0.0 2
312 207.14156398960253 0.7539251 3840.726166666667 19002.631880555557 15570.2805 3840.726166666667 7486.165708333333 15570.2805 8555.651875 40966.07805833333 3840.726166666667 26938.40251111111 11066.861250000002 15570.2805 -1
250 207.1590254598451 0.6929481 948.7469 131722.5694861111 133403.855625 948.7469 364883.57416666666 133403.855625 18885.199375 11398.934916666663 948.7469 134385.1480277778 129059.99094444443 133403.855625 19
1112 209.15345177312904 2.7288384 0.0 12601.097616666666 6032.5622125 0.0 0.0 6032.5622125 37626.394004166665 176.89884583333333 0.0 24393.55575277777 808.6394805555556 6032.5622125 2
1184 209.1534642623945 3.0442169 0.0 7011.499504166666 2232.17175 0.0 0.0 2232.17175 20832.450416666667 202.04809583333332 0.0 14022.999008333332 0.0 2232.17175 2
147 209.15362987322413 0.6179267 0.0 481315.8686111111 479368.525 0.0 500772.3033333334 479368.525 408144.98 535030.3225 0.0 495583.0055555555 467048.7316666667 479368.525 -1
61 210.07924710746173 0.5880804 0.0 10795.738680555556 920.7415 0.0 496.0677083333333 920.7415 0.0 31891.14833333333 0.0 21591.477361111112 0.0 920.7415 -1
1107 211.16912725402912 2.7166715 992.736 9841.943375 3524.1732875 992.736 0.0 3524.1732875 29525.830125 0.0 992.736 19570.06784722222 113.81890277777777 3524.1732875 4
1185 211.1691421016277 3.0391977 0.0 6334.001720833334 1372.294875 0.0 0.0 1372.294875 18835.474054166665 166.53110833333332 0.0 12422.199444444444 245.80399722222225 1372.294875 4
274 212.0196998376181 0.7206219 278995.61000000004 1008970.9277638888 999344.8875 278995.61000000004 734980.652875 999344.8875 788568.8970833333 1503363.2333333334 278995.61000000004 1184741.6691666667 833200.1863611111 999344.8875 -1 274.0 CHLORAMPHENICOL SUCCINATE
217 212.11810419492963 0.653616 0.0 222780.8616666667 188422.8345 0.0 469244.7933333333 188422.8345 199097.79166666663 0.0 0.0 0.0 445561.7233333334 188422.8345 -1 217.0 Massbank:LU084504 1,3-Diphenylguanidine|1,2-diphenylguanidine
212 212.1644363143644 0.64773357 2587.9434 45296.89666666667 0.0 2587.9434 0.0 0.0 135890.69 0.0 2587.9434 90593.79333333332 0.0 0.0 16
1049 212.20075943044893 2.315603 0.0 15784.439166666669 0.0 0.0 0.0 0.0 47353.317500000005 0.0 0.0 31568.878333333338 0.0 0.0 4
825 214.18002117029536 1.5693468 0.0 8406.232944444444 0.0 0.0 0.0 0.0 25218.69883333333 0.0 0.0 16433.271666666667 379.1942222222222 0.0 4
241 214.1800614496736 0.6932945 5303.266833333333 15039.573333333334 0.0 5303.266833333333 0.0 0.0 45118.72 0.0 5303.266833333333 30079.146666666667 0.0 0.0 4
230 216.1959929574733 0.66807103 0.0 8966.253333333334 0.0 0.0 0.0 0.0 26898.76 0.0 0.0 17932.506666666668 0.0 0.0 16
232 218.2112266635717 0.68902516 61445.836 23745.58411111111 14670.304125 61445.836 9251.631125 14670.304125 19301.67008333333 42683.451125 61445.836 29024.065611111117 18467.102611111117 14670.304125 19
261 219.17408257080567 0.6893353 213591.80666666667 334700.7335833333 286273.60875 213591.80666666667 584710.39625 286273.60875 294378.97483333334 125012.82966666669 213591.80666666667 198338.2844444445 471063.1827222223 286273.60875 -1
179 221.12827969918663 0.63480407 41887.36 8602080.784722222 8106335.6875 41887.36 7192082.145833333 8106335.6875 11189910.291666666 7424249.916666667 41887.36 8324178.277777778 8879983.291666666 8106335.6875 -1
301 222.1698413657484 0.74647975 163897.54666666666 179.24854861111112 0.0 163897.54666666666 0.0 0.0 537.7456458333334 0.0 163897.54666666666 0.0 358.49709722222224 0.0 -1
2394 224.12795504568592 17.722656 103834.15066666668 104631.16477777778 93438.88925 103834.15066666668 103488.93708333334 93438.88925 105106.20679166669 105298.35045833333 103834.15066666668 95866.64613888889 113395.68341666664 93438.88925 -1
253 224.1854961431073 0.69411904 0.0 67425.54073611111 50761.44624999999 0.0 197308.48666666663 50761.44624999999 4968.1355416666665 0.0 0.0 69532.67252777779 65318.40894444445 50761.44624999999 19
317 226.1224040531916 0.7514623 0.0 10468.564555555557 0.0 0.0 10162.673875 0.0 21243.01979166667 0.0 0.0 0.0 20937.129111111117 0.0 -1
237 226.17991402148496 0.71302235 33491.2925 123847.61793194443 52368.505125 33491.2925 7059.785045833333 52368.505125 359135.5489166667 5347.519833333334 33491.2925 238643.73976666672 9051.496097222222 52368.505125 16
1186 226.1799480493048 3.0496316 2630.2511666666664 20430.203833333333 32874.089875000005 2630.2511666666664 1686.7782791666666 32874.089875000005 56725.01789166667 2878.8153291666663 2630.2511666666664 37538.117327777785 3322.290338888889 32874.089875000005 16 1186.0 VITAMIN K1 CollisionEnergy:102040
1133 226.1800069376036 2.7472587 3422.3057000000003 32626.43899444444 47661.555125 3422.3057000000003 3012.0614291666666 47661.555125 90878.235625 3989.0199291666663 3422.3057000000003 60894.394352777774 4358.483636111111 47661.555125 16 1133.0 VITAMIN K1 CollisionEnergy:102040
2389 226.95127871948395 17.421368 934720.7216666668 1023086.158888889 979554.0875 934720.7216666668 938968.6720833333 979554.0875 1001407.2870833334 1128882.5175 934720.7216666668 1040912.3494444446 1005259.9683333331 979554.0875 41
2380 226.95128232422792 17.287218 283594.05333333334 322193.0016666667 395655.355625 283594.05333333334 303608.36041666666 395655.355625 384658.3747916667 278312.26979166665 283594.05333333334 285757.6733333333 358628.33 395655.355625 41
1050 228.1955798147485 2.301883 0.0 14972.961704166668 1247.167375 0.0 0.0 1247.167375 44760.57707083334 158.30804166666667 0.0 29792.570638888883 153.35276944444445 1247.167375 4 1050.0 Vitamin E acetate
1121 228.1956391758776 2.7256768 71706.9845 316037.37447916664 370603.93125 71706.9845 34552.842975 370603.93125 868543.0709791668 45016.20948333334 71706.9845 582852.6275833333 49222.121375 370603.93125 4 1121.0 Vitamin E acetate
1180 228.19564936587284 3.0441983 47458.59766666667 195162.9614027778 260728.245 47458.59766666667 31165.668529166665 260728.245 513978.2290833333 40344.98659583333 47458.59766666667 352140.61808333336 38185.304722222216 260728.245 4 1180.0 Vitamin E acetate
864 228.1956616740568 1.648155 2274.6794 29848.13827777778 22638.583 2274.6794 0.0 22638.583 89544.41483333334 0.0 2274.6794 56250.55 3445.7265555555555 22638.583 4 864.0 Vitamin E acetate
651 228.19567769953423 1.1902331 0.0 9644.64736111111 607.414675 0.0 0.0 607.414675 28933.94208333333 0.0 0.0 19289.29472222222 0.0 607.414675 4 651.0 Vitamin E acetate
264 228.1957421395521 0.7216943 293717.99166666664 150987.66240694447 157919.52250000002 293717.99166666664 79349.71705416667 157919.52250000002 298933.05508333334 74680.21508333333 293717.99166666664 226527.38273055552 75447.94208333333 157919.52250000002 4 264.0 Vitamin E acetate
791 228.23204246235747 1.4655792 11378.435833333331 46189.31136944445 49588.00575 11378.435833333331 40449.2115 49588.00575 27342.753799999995 70775.96880833333 11378.435833333331 57070.29892222223 35308.32381666668 49588.00575 97
213 230.17495023651003 0.6561711 12409.282666666666 31648.109722222227 0.0 12409.282666666666 0.0 0.0 94944.32916666668 0.0 12409.282666666666 63296.21944444445 0.0 0.0 16
429 230.2476958339016 0.8922288 658610.3333333334 4169840.156944445 4299156.0625 658610.3333333334 4486051.0 4299156.0625 4194494.395833333 3828975.075 658610.3333333334 3965797.1666666665 4373883.147222222 4299156.0625 19
239 235.1691435052369 0.6807806 17952.832899999998 255951.05233333333 238093.06425 17952.832899999998 483320.4479166667 238093.06425 257569.38154166663 26963.32754166667 17952.832899999998 178043.34458333335 333858.76008333336 238093.06425 -1
270 237.1846730288987 0.720678 0.0 115561.89589583335 91906.312125 0.0 244283.9676666667 91906.312125 85473.60395833333 16928.1160625 0.0 51161.24605555556 179962.54573611112 91906.312125 -1
290 240.19561288832404 0.73655045 0.0 17212.483277777777 0.0 0.0 9960.302083333334 0.0 33328.324625 8348.823125 0.0 26101.95530555556 8323.011250000001 0.0 16
2390 240.9668414918432 17.430506 125970.41583333332 120362.00547222224 128633.799375 125970.41583333332 102444.114375 128633.799375 118369.67825 140272.22379166668 125970.41583333332 119997.09152777778 120726.91941666669 128633.799375 41
812 242.21120136504427 1.5466932 0.0 14253.047138888893 0.0 0.0 0.0 0.0 42759.14141666667 0.0 0.0 27864.33777777778 641.7565 0.0 4
216 242.2839303373286 0.65293896 525510.7000000001 1129387.1113888891 1155152.925 525510.7000000001 1129698.9129166666 1155152.925 1124962.1229166668 1133500.2983333336 525510.7000000001 1158364.7094444442 1100409.5133333334 1155152.925 -1 216.0 Spectral Match to Tetrabutylammonium from NIST14
221 244.19045666219031 0.68522817 46558.75583333333 90197.97984722222 29592.612625 46558.75583333333 4040.3092083333327 29592.612625 262631.048 3922.582333333333 46558.75583333333 177376.96755555554 3018.992138888889 29592.612625 16
1177 244.19053070588149 3.0496898 23045.832216666666 66258.31345555554 104496.89325 23045.832216666666 13674.012983333334 104496.89325 168731.976275 16368.951108333336 23045.832216666666 116618.26965833332 15898.357252777778 104496.89325 16
1113 244.19054419621096 2.7295473 7106.062166666667 23512.3631625 30824.912 7106.062166666667 5653.193716666666 30824.912 58890.3943125 5993.501458333332 7106.062166666667 40240.328208333325 6784.398116666666 30824.912 16
693 244.19056084590684 1.2590582 5546.443316666667 9848.662490277778 5813.246025 5546.443316666667 823.9599208333334 5813.246025 27444.75907916667 1277.2684708333334 5546.443316666667 18066.429261111112 1630.8957194444442 5813.246025 16
477 244.2633366167988 0.9237455 23491.660000000003 270812.91815277777 295136.21625 23491.660000000003 258068.4420833333 295136.21625 286166.4416666667 268203.8707083333 23491.660000000003 270933.80436111114 270692.0319444445 295136.21625 19
260 245.11481143249028 0.70340955 0.0 95021.3018472222 96800.498875 0.0 259093.40833333333 96800.498875 11363.260583333336 14607.236625 0.0 91169.53136111112 98873.07233333332 96800.498875 -1
291 246.2425489065088 0.7300784 127880.68433333334 311874.9094444444 324617.79625 127880.68433333334 280113.67208333337 324617.79625 313649.9479166667 341861.10833333334 127880.68433333334 321872.9838888889 301876.835 324617.79625 19 291.0 Tetradecanoic acid
1126 250.1773080756237 2.7155416 0.0 8088.95688888889 4304.1656375 0.0 0.0 4304.1656375 24266.870666666666 0.0 0.0 15885.723333333335 292.19044444444444 4304.1656375 61
1188 250.17739863588503 3.0448983 0.0 9159.81125 6789.4779125 0.0 0.0 6789.4779125 27479.43375 0.0 0.0 18319.6225 0.0 6789.4779125 61
259 250.1774718825454 0.70116514 77777.35659999998 7637.078444444443 0.0 77777.35659999998 0.0 0.0 22911.23533333333 0.0 77777.35659999998 15274.156888888889 0.0 0.0 61
302 250.20095231110565 0.7369368 33405.575000000004 0.0 0.0 33405.575000000004 0.0 0.0 0.0 0.0 33405.575000000004 0.0 0.0 0.0 61
365 256.2268933447218 0.80554694 15699.0205 8047.276652777778 0.0 15699.0205 662.8201666666666 0.0 23130.068416666665 348.94137500000005 15699.0205 15420.04561111111 674.5076944444445 0.0 4
1156 256.2269282725744 2.8769085 0.0 4659.577777777778 0.0 0.0 0.0 0.0 13978.733333333332 0.0 0.0 9319.155555555555 0.0 0.0 4
1268 256.22692888480094 4.1242676 0.0 4488.535333333333 0.0 0.0 0.0 0.0 13465.606 0.0 0.0 8977.070666666667 0.0 0.0 4
1316 256.22695847090586 4.517288 0.0 4391.693472222222 0.0 0.0 0.0 0.0 13175.080416666666 0.0 0.0 8783.386944444444 0.0 0.0 4
1091 256.2269610544168 2.6007395 0.0 4419.983 0.0 0.0 0.0 0.0 13259.949 0.0 0.0 8839.966 0.0 0.0 4
1028 256.26327516094324 2.2281964 22635.089000000004 118646.65861111112 121271.45875 22635.089000000004 75084.61629166668 121271.45875 96269.10841666668 184586.251125 22635.089000000004 147988.97716666665 89304.34005555554 121271.45875 -1
255 258.2063088061286 0.7082585 0.0 5475.465555555556 0.0 0.0 0.0 0.0 16426.396666666667 0.0 0.0 10950.931111111113 0.0 0.0 16
702 258.242597528443 1.2914503 10003.838166666666 69292.45747222222 73902.23999999999 10003.838166666666 79098.579875 73902.23999999999 65805.01091666667 62973.781625 10003.838166666666 61366.21558333333 77218.6993611111 73902.23999999999 -1
928 259.2054999957331 1.7717583 0.0 214759.36515277775 231746.52375 0.0 251558.9025 231746.52375 358705.5208333333 34013.672125000005 0.0 276395.84275 153122.88755555553 231746.52375 -1
2338 263.0814413639164 11.553486 0.0 28450.19722222222 0.0 0.0 0.0 0.0 0.0 85350.59166666666 0.0 56900.39444444444 0.0 0.0 61
2339 264.0846730391096 11.553486 0.0 4343.692777777778 0.0 0.0 0.0 0.0 0.0 13031.078333333331 0.0 8687.385555555556 0.0 0.0 61
347 264.1593377359113 0.7782305 4467.667333333334 135365.98245 134048.171875 4467.667333333334 145853.73435 134048.171875 105382.420375 154861.792625 4467.667333333334 129438.14998333337 141293.81491666668 134048.171875 -1
269 266.1517215742812 0.72075206 25275.09988333333 108891.9728888889 141027.02875 25275.09988333333 73649.95304166667 141027.02875 194196.85170833333 58829.11391666668 25275.09988333333 154050.55280555558 63733.39297222223 141027.02875 -1
231 266.1725172747557 0.66807103 0.0 12232.56486111111 0.0 0.0 0.0 0.0 36697.69458333333 0.0 0.0 24465.12972222222 0.0 0.0 -1
1127 270.2425889501919 2.7264948 0.0 5948.142361111111 0.0 0.0 0.0 0.0 17844.427083333332 0.0 0.0 11896.284722222224 0.0 0.0 4
1144 270.27900373875417 2.811147 0.0 4457.156125 2077.0237500000003 0.0 1170.99035 2077.0237500000003 2480.164645833333 9720.313379166666 0.0 6698.705802777778 2215.6064472222224 2077.0237500000003 -1
1099 270.2790391833008 2.6718717 0.0 4924.063061111112 3418.2914 0.0 3203.5672333333337 3418.2914 7194.022550000001 4374.5994 0.0 4815.042569444445 5033.083552777778 3418.2914 19
313 271.0026535411578 0.7593877 0.0 58004.061001388895 49843.825 0.0 5345.938454166667 49843.825 14067.198008333333 154599.04654166664 0.0 105586.08281666668 10422.039186111111 49843.825 -1
238 271.1439253643605 0.70244354 0.0 16950.32873611111 0.0 0.0 0.0 0.0 0.0 50850.986208333336 0.0 6708.302166666666 27192.35530555556 0.0 35
280 272.22188372519247 0.7287134 0.0 229624.9753333333 225416.24125 0.0 438133.30808333337 225416.24125 210158.90425 40582.71366666667 0.0 122749.55808333334 336500.3925833333 225416.24125 71
526 272.25827079083234 0.99516314 35565.82233333334 173248.61833333332 178258.6775 35565.82233333334 156363.290625 178258.6775 155853.38645833332 207529.17791666664 35565.82233333334 191232.90177777776 155264.3348888889 178258.6775 -1
681 272.294519832951 1.2374716 0.0 30311.036291666664 35234.30625 0.0 27122.2224 35234.30625 32766.6011625 31044.2853125 0.0 30339.6927 30282.379883333328 35234.30625 19
272 273.25348619085173 0.7177528 53061.14833333334 4955.596986111112 0.0 53061.14833333334 0.0 0.0 14256.664583333331 610.1263749999999 53061.14833333334 9504.443055555555 406.7509166666666 0.0 4
404 274.274043834649 0.8487046 9463175.075 51499459.05555555 53374435.5 9463175.075 48590228.5 53374435.5 50934390.083333336 54973758.583333336 9463175.075 52965907.61111111 50033010.5 53374435.5 19 404.0 Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol
330 275.2004152412044 0.7697285 0.0 605576.6122222221 676352.475 0.0 881446.4883333333 676352.475 805734.8108333334 129548.5375 0.0 560604.1371111111 650549.0873333332 676352.475 19
503 275.2004666537656 0.9469789 0.0 897018.7280555557 688432.78375 0.0 1315847.8645833333 688432.78375 1163331.8454166667 211876.47416666665 0.0 1041537.2291666666 752500.2269444446 688432.78375 19
949 275.2579767515814 1.8478378 0.0 100642.74275555556 106799.705125 0.0 182544.13019583336 106799.705125 117750.23083333332 1633.8672375 0.0 51571.985 149713.5005111111 106799.705125 19 949.0 """2-ETHYL-1,3-HEXANEDIOL"""
496 276.20373904981267 0.9468087 0.0 115742.56217083332 94714.81775 0.0 194024.46291666664 94714.81775 128049.45770833331 25153.7658875 0.0 126832.45648055554 104652.6678611111 94714.81775 -1
263 277.17823996940075 0.7393374 0.0 42101.56315 22278.408125 0.0 91459.83025 22278.408125 29557.824516666664 5287.034683333334 0.0 7281.525666666666 76921.60063333334 22278.408125 -1
731 277.2160464316846 1.3503137 0.0 31605.528734722226 25424.973250000003 0.0 64705.59745833333 25424.973250000003 30110.988745833336 0.0 0.0 21285.819386111118 41925.23808333333 25424.973250000003 -1 731.0 Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14
592 277.2161062922304 1.0995047 0.0 487782.692 496697.62625 0.0 697813.13625 496697.62625 676461.7804166666 89073.15933333333 0.0 435055.99816666666 540509.3858333332 496697.62625 45 592.0 Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14
471 277.2161211679057 0.921398 0.0 2101490.415486111 2119731.075 0.0 3218736.3208333333 2119731.075 2921742.579166667 163992.34645833334 0.0 1773930.1356944444 2429050.695277778 2119731.075 45 471.0 Spectral Match to 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid from NIST14
595 278.21936650276075 1.1019194 0.0 75444.03856666667 84927.951875 0.0 114583.31366666668 84927.951875 110863.404875 885.3971583333332 0.0 63995.58263888888 86892.49449444443 84927.951875 -1
468 278.2194427255116 0.92155 0.0 349683.2119638889 358223.1775 0.0 542227.3308333333 358223.1775 493301.4283333333 13520.876725 0.0 293975.22456666664 405391.1993611111 358223.1775 -1
562 279.23157291333166 1.0605363 0.0 175555.5083277778 184100.45625 0.0 258482.09791666665 184100.45625 265815.0225 2369.4045666666666 0.0 130588.22024999998 220522.79640555556 184100.45625 2
256 282.146405726925 0.70555526 0.0 11993.147430555557 0.0 0.0 558.0672916666666 0.0 35421.375 0.0 0.0 23986.29486111111 0.0 0.0 -1
1095 282.2788238958508 2.6120281 78975.95333333332 2225.6691833333334 28669.31425 78975.95333333332 0.0 28669.31425 3303.793175 3373.214375 78975.95333333332 2713.059616666668 1738.2787500000002 28669.31425 4 1095.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14
1055 282.27886192006406 2.3581367 0.0 25022.765801388887 17907.51625 0.0 11779.396570833333 17907.51625 15949.987583333334 47338.913250000005 0.0 32900.885908333345 17144.645694444444 17907.51625 12
1231 284.29464244595016 3.6089656 306052.84 1825887.0881125 1860338.25 306052.84 1077581.018725 1860338.25 1582757.7956125 2817322.4500000007 306052.84 2252751.7926666667 1399022.3835583332 1860338.25 -1
1169 284.294730855156 3.007131 0.0 1087.841388888889 0.0 0.0 0.0 0.0 3263.5241666666666 0.0 0.0 0.0 2175.682777777778 0.0 -1
802 284.33093097025073 1.5099217 0.0 80426.45176944445 89435.655375 0.0 145731.70654166667 89435.655375 47345.35320833333 48202.29555833334 0.0 62810.93637222223 98041.9671666667 89435.655375 -1
462 286.12587378707366 0.9143944 0.0 13544.592927777778 5622.715 0.0 3413.8331791666665 5622.715 11454.2070625 25765.738541666666 0.0 20525.332175000003 6563.853680555556 5622.715 31
629 287.09113283352855 1.1675915 0.0 9232.728958333331 781.05725 0.0 14513.157025000002 781.05725 8104.442208333333 5080.587641666667 0.0 18465.457916666663 0.0 781.05725 -1
235 288.21666874920754 0.66811776 0.0 28489.658527777778 0.0 0.0 84672.24037500001 0.0 796.7352083333334 0.0 0.0 496.0474722222222 56483.26958333333 0.0 71
535 288.2531735782148 1.00794 1644.6435833333333 37058.60443194445 39359.571875 1644.6435833333333 42629.97695833333 39359.571875 38448.861416666674 30096.974920833327 1644.6435833333333 31092.428416666666 43024.78044722222 39359.571875 19 535.0 Lauryl diethanolamide
495 288.2895164760644 0.9436898 270992.65 1843571.3727777775 1917296.2125 270992.65 1738144.1708333334 1917296.2125 1810170.9625 1982398.985 270992.65 1831251.1333333333 1855891.612222222 1917296.2125 19
251 289.1794662954429 0.6910104 0.0 112990.2622638889 109541.3895 0.0 162639.13616666666 109541.3895 176331.650625 0.0 0.0 149120.4347222222 76860.08980555554 109541.3895 -1
461 289.2929186408869 0.9399919 27761.60293333333 278615.48431944445 305486.65125 27761.60293333333 268251.8381666667 305486.65125 266732.57937500003 300862.03541666665 27761.60293333333 276252.65127777774 280978.31736111105 305486.65125 19
452 290.26881600059454 0.9104221 1175140.7953333333 5838711.361111111 6056844.625 1175140.7953333333 5888525.916666667 6056844.625 5790121.541666667 5837486.625 1175140.7953333333 5688469.875 5988952.847222222 6056844.625 18
433 291.19508933033046 0.88610417 0.0 199544.19451666667 215191.29125 0.0 321770.24 215191.29125 263113.67416666663 13748.669383333332 0.0 233781.999975 165306.3890583334 215191.29125 18
248 291.19521738672336 0.69603425 0.0 891968.7227916666 958476.30125 0.0 1338905.4083333332 958476.30125 1281733.3608333336 55267.39920833334 0.0 926038.9357499998 857898.5098333333 958476.30125 48
633 291.2315764158212 1.1664008 0.0 63431.27678333333 69778.29250000001 0.0 91412.33233333332 69778.29250000001 93920.12335416667 4961.374662499999 0.0 56586.55482222223 70275.99874444446 69778.29250000001 45
457 291.2721159237594 0.90882164 184120.08833333332 921857.0643055557 963191.18875 184120.08833333332 934379.255 963191.18875 906253.1816666666 924938.75625 184120.08833333332 895072.8905555555 948641.2380555556 963191.18875 18
948 292.2843811700952 1.8470473 0.0 67467.92215694445 74532.09700000001 0.0 121980.54613750002 74532.09700000001 80210.0225 213.1978333333333 0.0 34252.92573055555 100682.91858333332 74532.09700000001 19 948.0 300762-25-8
281 293.1511848055132 0.72902 0.0 712363.1800277778 785870.0449999999 0.0 1343859.5870833332 785870.0449999999 608668.1995833333 184561.75341666667 0.0 357725.63477777777 1067000.7252777775 785870.0449999999 2
242 293.17432163642934 0.69703203 653876.3433333334 549566.8280555555 515298.69 653876.3433333334 606087.1295833333 515298.69 542416.18625 500197.1683333333 653876.3433333334 474225.8311111112 624907.825 515298.69 2
342 293.21087139661427 0.7725823 0.0 554124.6774166668 552417.645 0.0 849651.24125 552417.645 687358.5070833334 125364.28391666668 0.0 513107.0103888888 595142.3444444445 552417.645 2
502 293.21090332931595 0.94656146 0.0 1834868.1034722223 1869474.7625 0.0 2820718.170833333 1869474.7625 1989560.8083333336 694325.3312499999 0.0 1757288.7655555557 1912447.441388889 1869474.7625 2
504 294.2142579576065 0.94701785 0.0 319528.41794444446 329565.16 0.0 493668.9679166667 329565.16 347281.5704166666 117634.7155 0.0 304700.5353055555 334356.3005833334 329565.16 -1
758 295.1724397328933 1.378855 0.0 26362.665475 26981.80125 0.0 14797.894458333336 26981.80125 18738.3312125 45551.77075416667 0.0 28973.034116666666 23752.29683333333 26981.80125 78
2005 295.2265894972293 10.109048 0.0 27247.533041666666 13694.948125 0.0 44473.644 13694.948125 37268.955125 0.0 0.0 14356.85725 40138.20883333333 13694.948125 27
596 295.2266335093342 1.1022047 0.0 1389071.3566666667 1437032.075 0.0 1953160.1875 1437032.075 1957854.30375 256199.57875 0.0 1257028.725 1521113.9883333335 1437032.075 27 596.0 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14
397 295.22673417127066 0.8354463 0.0 112435.65827222222 112046.849625 0.0 190052.82 112046.849625 143115.00141666667 4139.1534 0.0 92024.39098055556 132846.9255638889 112046.849625 -1
410 296.2557749797622 0.8512716 143351.25 562045.4698611111 541198.8175 143351.25 445608.99833333335 541198.8175 487023.91208333336 753503.4991666666 143351.25 572058.6386111111 552032.3011111111 541198.8175 -1
450 297.1959633071423 0.9125014 0.0 14738.265625 958.791325 0.0 29343.603125000005 958.791325 14871.19375 0.0 0.0 0.0 29476.53125 958.791325 -1
947 297.23976718339287 1.8450683 0.0 38115.053069444446 41405.717 0.0 69666.6035 41405.717 44678.55570833333 0.0 0.0 19210.45986111111 57019.64627777778 41405.717 -1
701 297.24224572678025 1.2881596 0.0 16322.090091666663 16238.516425 0.0 26702.6246 16238.516425 21894.877437500003 368.7682375 0.0 11742.74748888889 20901.432694444447 16238.516425 -1
1270 298.31021881245834 4.227433 0.0 2476.9460875 0.0 0.0 352.5342 0.0 204.86615 6873.4379125000005 0.0 4150.488975 803.4032 0.0 -1
1310 298.3102649960433 4.4916763 0.0 16469.31113888889 10187.5667375 0.0 10913.9810125 10187.5667375 7841.792779166666 30652.159625 0.0 20455.997333333333 12482.624944444444 10187.5667375 -1
1218 298.31032750705725 3.4395173 0.0 9738.771609722222 5824.29275 0.0 5563.458012499999 5824.29275 3643.261320833333 20009.59549583333 0.0 15264.38376111111 4213.1594583333335 5824.29275 23
289 300.2531277391089 0.73328966 0.0 100122.48057777778 104216.992 0.0 202904.430125 104216.992 87593.49952499999 9869.512083333331 0.0 46092.73087777777 154152.23027777777 104216.992 -1
544 301.14083307760905 1.0470209 237850.57166666668 624623.1569444444 604562.99125 237850.57166666668 609433.4733333333 604562.99125 578556.2491666666 685879.7483333334 237850.57166666668 606724.4738888888 642521.84 604562.99125 -1 544.0 YM-47142_40489_dereplictor_pv_1.69929e-12
70 302.08683244271646 0.588775 0.0 655647.5336249999 655405.185 0.0 849414.7304166666 655405.185 571698.2520833333 545829.618375 0.0 1029333.2113888888 281961.85586111114 655405.185 90
414 302.26869667299184 0.860324 14033.037666666663 64076.66438194444 71789.158625 14033.037666666663 68827.02799999999 71789.158625 61698.97772916666 61703.98741666668 14033.037666666663 60028.64484722222 68124.68391666666 71789.158625 -1
587 302.3051147936113 1.0927854 25479.266666666663 159263.77597222224 165827.02625 25479.266666666663 149165.1985 165827.02625 161940.10958333334 166686.01983333332 25479.266666666663 165254.7819444444 153272.76999999996 165827.02625 19 587.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
100 303.0495870206871 0.5953548 0.0 1165026.8718472223 1202582.3000000005 0.0 708727.83625 1202582.3000000005 712295.1126250001 2074057.6666666667 0.0 580674.0450833334 1749379.698611111 1202582.3000000005 -1 100.0 Quercetin
1160 303.2891962786259 2.916233 0.0 18052.79020833333 5047.03775 0.0 32329.08858333333 5047.03775 21829.282041666665 0.0 0.0 8769.913138888889 27335.667277777786 5047.03775 19
540 304.2843957296913 1.0304223 62534.5385 134833.80708333332 146052.925 62534.5385 114167.92708333331 146052.925 160054.67125 130278.82291666669 62534.5385 153809.2849722222 115858.32919444444 146052.925 18
90 306.1900186824927 0.5995894 60529.31883333333 1166.6590972222225 0.0 60529.31883333333 3499.9772916666666 0.0 0.0 0.0 60529.31883333333 2333.318194444444 0.0 0.0 -1
254 307.1902030633431 0.6950107 217172.57166666668 584721.7401111112 591484.8400000001 217172.57166666668 817705.5104166666 591484.8400000001 805695.0970833333 130764.61283333332 217172.57166666668 666911.7012777778 502531.7789444445 591484.8400000001 2
1093 308.2945640746655 2.6162467 24006.91916666667 177840.89118055554 183465.28125 24006.91916666667 105787.61166666668 183465.28125 152253.88020833334 275481.18166666664 24006.91916666667 219465.5584722222 136216.2238888889 183465.28125 12
1168 308.2945701990536 2.980453 0.0 42702.44972361111 29734.075 0.0 23052.19307083333 29734.075 28593.98039166666 76461.17570833334 0.0 55541.0290388889 29863.87040833333 29734.075 12
1143 308.2946231122954 2.8059108 2753.3216666666667 49369.72221666666 38606.11575 2753.3216666666667 26490.304333333333 38606.11575 42773.27631666667 78845.586 2753.3216666666667 62077.54183333334 36661.90260000001 38606.11575 12
258 309.1460938745141 0.70206153 0.0 208932.368625 245955.7025 0.0 397053.8718333333 245955.7025 115273.26245833334 114469.97158333332 0.0 127050.56922222224 290814.16802777775 245955.7025 48
247 309.20574613239575 0.6978086 0.0 619730.7221527777 671118.72125 0.0 968391.2675 671118.72125 860473.0745833333 30327.824375 0.0 645502.8763888889 593958.5679166666 671118.72125 48
538 310.2352391051915 1.0249877 0.0 13818.0260375 11813.3241375 0.0 20124.41994583333 11813.3241375 14719.465416666666 6610.192749999999 0.0 10978.546630555553 16657.50544444444 11813.3241375 -1
1265 310.31012404726994 4.0738773 21830.527 180566.99705555555 182645.16375 21830.527 86382.5975 182645.16375 236382.707 218935.68666666668 21830.527 237078.08483333336 124055.90927777776 182645.16375 12
1279 310.31016064927195 4.25615 0.0 4433.234059722223 0.0 0.0 0.0 0.0 12675.225 624.4771791666667 0.0 416.3181194444445 8450.150000000001 0.0 -1
1240 310.310165147167 3.789595 180132.59666666668 1053170.8552777776 1079314.2625000002 180132.59666666668 620669.8158333334 1079314.2625000002 878046.6854166668 1660796.0645833332 180132.59666666668 1333246.553611111 773095.1569444445 1079314.2625000002 12
1176 311.236738772652 3.0377831 0.0 97432.35412916663 95914.529875 0.0 131536.8870833333 95914.529875 137071.63404166666 23688.5412625 0.0 126253.23044444442 68611.4778138889 95914.529875 8
1159 311.2367555086823 2.886636 0.0 23981.605665277777 19446.6265 0.0 33718.7306875 19446.6265 38226.08630833333 0.0 0.0 41657.86388888888 6305.347441666667 19446.6265 8
1287 312.3257684583063 4.3275657 13888.025333333331 129153.37765277777 131648.35199999998 13888.025333333331 88869.33683333335 131648.35199999998 89693.05383333332 208897.74229166663 13888.025333333331 169670.10277777782 88636.65252777777 131648.35199999998 23
1362 312.3257806841784 5.25408 216623.26 1153911.7865277778 1188396.15 216623.26 745688.0183333332 1188396.15 897505.1995833333 1818542.1416666664 216623.26 1437091.8994444446 870731.6736111111 1188396.15 97
1390 312.3259814944575 5.5941358 0.0 9319.260416666666 0.0 0.0 0.0 0.0 27957.78125 0.0 0.0 14377.606388888888 4260.914444444445 0.0 19
492 315.1929133204843 0.94270647 0.0 465302.35634722223 399563.47625 0.0 790159.08 399563.47625 521100.32225 84647.66679166666 0.0 408953.64863888896 521651.0640555557 399563.47625 -1
700 316.32080193916585 1.2825315 40387.02166666667 375216.77125 393260.3725 40387.02166666667 390675.9729166667 393260.3725 362512.4345833333 372461.90625 40387.02166666667 332251.5355555556 418182.0069444445 393260.3725 19 700.0 METHYL STEARATE
632 316.3208140176338 1.1667855 53655.3375 415363.2443888889 423996.34625 53655.3375 349005.54275 423996.34625 415296.0491666666 481788.14125 53655.3375 429031.1569444445 401695.3318333334 423996.34625 19 632.0 METHYL STEARATE
547 317.11471927204457 1.045704 3763.0677 63126.40668055555 67705.079875 3763.0677 64567.5575 67705.079875 60439.02645833333 64372.63608333333 3763.0677 61862.3108888889 64390.50247222223 67705.079875 -1
299 317.11476869673186 0.73272246 72781.57566666666 372374.4851388889 380702.8675 72781.57566666666 389706.6825 380702.8675 366389.9 361026.8729166666 72781.57566666666 364901.9625000001 379847.00777777785 380702.8675 -1
591 317.2085334393255 1.0977889 0.0 239372.28373472215 228611.62875 0.0 348754.5204166667 228611.62875 351979.9733333333 17382.357454166664 0.0 202383.62076944447 276360.9467 228611.62875 -1
464 317.2085570188668 0.92020756 0.0 190284.72652777776 154758.69875 0.0 302027.42 154758.69875 267667.76833333337 1158.99125 0.0 144210.30777777778 236359.1452777778 154758.69875 -1
154 318.1909888122915 0.6262445 93774.4055 0.0 0.0 93774.4055 0.0 0.0 0.0 0.0 93774.4055 0.0 0.0 0.0 -1
790 318.3000402750671 1.4663877 0.0 373144.2061111111 391159.125 0.0 403486.5208333333 391159.125 398795.48125 317150.61625 0.0 373316.5652777778 372971.84694444446 391159.125 -1 790.0 Spectral Match to Phytosphingosine from NIST14
393 318.30005230663954 0.83146006 594280.5833333334 3341129.425 3451939.0625 594280.5833333334 3307628.795833333 3451939.0625 3360631.579166667 3355127.9 594280.5833333334 3364737.5166666666 3317521.333333333 3451939.0625 23
933 319.2840579022843 1.7873648 0.0 28439.54386111111 24933.67725 0.0 51504.767458333336 24933.67725 33813.864125 0.0 0.0 14030.730027777778 42848.35769444445 24933.67725 19
675 320.2005372865121 1.2338908 0.0 14907.87672638889 10220.3803625 0.0 4899.506495833332 10220.3803625 11468.059008333332 28356.064675 0.0 21236.211483333336 8579.541969444444 10220.3803625 -1
946 320.3157095581934 1.8469805 0.0 54547.93705555555 59330.641625 0.0 98711.39304166668 59330.641625 64932.418125 0.0 0.0 27097.974250000003 81997.89986111112 59330.641625 -1
1161 320.3157319904602 2.9176767 0.0 18649.869805555554 6003.0523125 0.0 32656.51170833333 6003.0523125 23293.09770833333 0.0 0.0 8893.422916666668 28406.31669444444 6003.0523125 19
1391 321.31486294186635 5.598721 0.0 27733.40902777778 3620.0595625 0.0 0.0 3620.0595625 83200.22708333335 0.0 0.0 49368.84888888889 6097.969166666667 3620.0595625 4
742 322.27379582731453 1.3666375 0.0 13325.951145833333 12270.857 0.0 29191.896395833333 12270.857 8207.1466875 2578.8103541666665 0.0 3137.939041666667 23513.96325 12270.857 63 742.0 Spectral Match to .alpha.-Linolenoyl ethanolamide from NIST14
546 324.2167005435173 1.0468158 437974.9133333333 704454.0018055555 718303.58125 437974.9133333333 728728.1745833332 718303.58125 725616.0754166668 659017.7554166667 437974.9133333333 680658.8780555556 728249.1255555555 718303.58125 -1
531 324.2352596203904 1.0051413 49279.61666666667 71215.7909861111 70700.101875 49279.61666666667 48999.922 70700.101875 54856.105083333336 109791.345875 49279.61666666667 88469.60861111112 53961.97336111111 70700.101875 -1
925 324.2892918471178 1.7598137 0.0 58585.52372222223 66373.113 0.0 94332.426625 66373.113 52741.00069166667 28683.14385 0.0 25048.121277777776 92122.92616666666 66373.113 63 925.0 Spectral Match to Linoleoyl ethanolamide from NIST14
653 324.28949196164075 1.2122195 0.0 11306.35351388889 0.0 0.0 0.0 0.0 33919.060541666666 0.0 0.0 22011.291666666668 601.4153611111111 0.0 4
1236 324.32576352387 3.647923 0.0 2269.6499263888886 0.0 0.0 237.0682375 0.0 0.0 6571.881541666667 0.0 4539.299852777778 0.0 0.0 -1
1344 324.3259638392024 5.0634904 0.0 1263.5877777777778 0.0 0.0 0.0 0.0 3790.763333333334 0.0 0.0 0.0 2527.1755555555555 0.0 -1
81 325.11259271163283 0.587401 0.0 79646.53792083333 80614.124375 0.0 20564.25540416667 80614.124375 38131.01935833334 180244.339 0.0 59298.84278611112 99994.23305555557 80614.124375 -1
1082 326.30514818946455 2.4460764 0.0 22987.57044444444 22713.723250000003 0.0 48060.47250000001 22713.723250000003 20503.694041666666 398.5447916666667 0.0 3761.370388888889 42213.7705 22713.723250000003 63 1082.0 Spectral Match to N-Oleoylethanolamine from NIST14
803 326.3051606637323 1.5127329 0.0 11766.302222222224 0.0 0.0 0.0 0.0 35298.90666666667 0.0 0.0 23532.604444444445 0.0 0.0 -1
1345 326.3413510717433 5.0931845 0.0 3759.980723611112 1422.483325 0.0 1312.4853916666668 1422.483325 272.7736 9694.683179166668 0.0 7338.112380555556 181.84906666666663 1422.483325 23
1320 326.3415674492978 4.5963006 0.0 2205.3066666666664 0.0 0.0 0.0 0.0 6615.919999999999 0.0 0.0 0.0 4410.613333333333 0.0 23 1320.0 Candidate Amylamine-C16:0 (delta mass:238.2292)
345 328.2479808927018 0.77861816 0.0 685562.1183333333 709448.0549999999 0.0 1090548.8908333334 709448.0549999999 701746.3758333334 264391.0883333333 0.0 665537.9344444446 705586.3022222223 709448.0549999999 40
1230 329.3524187126794 3.607587 0.0 11599.509140277778 9093.0075 0.0 4520.175895833333 9093.0075 8842.194916666667 21436.15660833333 0.0 15951.939013888888 7247.079266666666 9093.0075 -1
399 330.26358825526086 0.84479964 0.0 248815.6836527778 269309.43 0.0 403429.0416666667 269309.43 287027.54833333334 55990.46095833334 0.0 210557.71113888887 287073.65616666665 269309.43 40
814 330.33637167195934 1.5457432 0.0 12912.311916666667 12968.8164375 0.0 13182.510766666666 12968.8164375 15101.816070833333 10452.6089125 0.0 14301.78067777778 11522.843155555556 12968.8164375 19
487 331.1667278864915 0.9336972 0.0 52904.57737500001 44662.31175 0.0 103776.5365 44662.31175 54937.19562499999 0.0 0.0 42854.36655555556 62954.788194444445 44662.31175 -1
634 331.2241421900602 1.1651193 0.0 23841.76576388889 24783.757125 0.0 35552.94941666666 24783.757125 35972.347875 0.0 0.0 20257.259444444444 27426.272083333333 24783.757125 -1
1149 331.28398816589964 2.82502 4265.3555 50636.26864722223 57860.75175 4265.3555 44143.73306666666 57860.75175 60935.70291666667 46829.36995833333 4265.3555 53890.1701111111 47382.367183333336 57860.75175 24 1149.0 Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14
463 332.3156910164016 0.9166231 0.0 30117.851899999994 29630.205 0.0 39803.59291666667 29630.205 18429.577833333333 32120.38495 0.0 18761.76743611111 41473.93636388889 29630.205 23
362 333.2033913528578 0.8009513 0.0 84727.35244861111 70977.433625 0.0 138806.72754166668 70977.433625 104619.82404166664 10755.5057625 0.0 80326.67536944445 89128.02952777778 70977.433625 -1
184 334.1858215977738 0.64708406 63308.948 0.0 0.0 63308.948 0.0 0.0 0.0 0.0 63308.948 0.0 0.0 0.0 -1
400 334.27389186431145 0.847601 0.0 8706.052777777779 0.0 0.0 0.0 0.0 26118.158333333336 0.0 0.0 0.0 17412.105555555558 0.0 127
422 334.29494351107525 0.8778879 61054.94666666666 298337.2055555556 316351.005 61054.94666666666 317039.8566666667 316351.005 295944.95625 282026.80375 61054.94666666666 284746.2369444444 311928.17416666663 316351.005 127
718 334.31015543565013 1.3204218 8044.0435 23314.799347222222 3736.278975 8044.0435 0.0 3736.278975 69944.39804166667 0.0 8044.0435 46259.35055555556 370.2481388888889 3736.278975 4
1212 334.3101555754601 3.344213 0.0 6566.999152777777 0.0 0.0 0.0 0.0 18740.42470833333 960.57275 0.0 11341.467388888886 1792.5309166666666 0.0 4
1204 334.310169391073 3.12306 0.0 17489.687369444444 8242.963375 0.0 2192.623458333333 8242.963375 32527.004554166662 17749.434095833334 0.0 28631.78769166667 6347.587047222221 8242.963375 4
883 335.2941818601508 1.6714143 0.0 12916.80638888889 0.0 0.0 0.0 0.0 38750.41916666667 0.0 0.0 25833.61277777778 0.0 0.0 4 883.0 NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
932 336.3105254608846 1.7866609 0.0 67217.8399388889 68156.76425 0.0 120533.34656666666 68156.76425 79818.69512500001 1301.478125 0.0 34590.87487777778 99844.805 68156.76425 19
860 336.32581218086 1.6383299 17880.945333333333 297211.99590972223 284975.6625 17880.945333333333 1075.7598125000002 284975.6625 890560.2279166667 0.0 17880.945333333333 584245.9134166667 10178.078402777775 284975.6625 4
1046 336.32585116747345 2.3139262 0.0 79216.21763888889 49620.51275 0.0 0.0 49620.51275 237648.65291666667 0.0 0.0 156338.90277777778 2093.5325 49620.51275 4
1288 336.32585157210804 4.3609405 38260.4955 80965.39353055556 90711.1655 38260.4955 2088.5762708333336 90711.1655 240284.0649875 523.5393333333333 38260.4955 138346.49899722222 23584.28806388889 90711.1655 4
1319 336.3258538265042 4.5959373 0.0 12338.667222222222 0.0 0.0 0.0 0.0 37016.00166666667 0.0 0.0 22785.097222222223 1892.237222222222 0.0 4
1330 336.3259531452898 4.885613 0.0 9050.621763888888 0.0 0.0 0.0 0.0 27151.865291666665 0.0 0.0 17778.760555555553 322.48297222222226 0.0 4
499 338.26865938846174 0.945749 0.0 545280.7713888888 525557.20875 0.0 877795.13375 525557.20875 596502.4125 161544.76791666666 0.0 501234.95 589326.5927777778 525557.20875 102
1413 338.3414203792411 5.868788 1149.4298333333334 40882.127194444445 23629.409850000004 1149.4298333333334 933.5154416666668 23629.409850000004 120393.94512083332 1318.9210208333332 1149.4298333333334 68696.34266944445 13067.911719444444 23629.409850000004 4 1413.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14
1386 338.34142250780604 5.589527 821654.235 3684438.702402778 4087502.975 821654.235 361946.49041666667 4087502.975 10413332.85875 278036.75804166665 821654.235 6233724.55261111 1135152.8521944445 4087502.975 4 1386.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14
1317 338.34143671786296 4.5196056 5110.0535 66666.36456805555 73070.37062500001 5110.0535 44192.44492916667 73070.37062500001 42451.59223333333 113355.05654166666 5110.0535 92061.38552777778 41271.34360833333 73070.37062500001 -1
991 338.3414506166553 2.039581 0.0 18049.818055555555 0.0 0.0 0.0 0.0 54149.45416666666 0.0 0.0 36099.63611111111 0.0 0.0 4 991.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14
480 339.19045132569534 0.92555296 0.0 76710.94486388889 85886.65425 0.0 120623.403125 85886.65425 105799.20233333332 3710.229133333333 0.0 64215.55375555557 89206.33597222222 85886.65425 -1
963 339.23169054082945 1.9346911 0.0 3191.71 0.0 0.0 0.0 0.0 9575.13 0.0 0.0 0.0 6383.42 0.0 -1
267 340.2303011334816 0.72807217 852.1626 68872.99593055557 64776.059125 852.1626 21662.898458333333 64776.059125 51473.595625 133482.49370833335 852.1626 91921.91125 45824.08061111112 64776.059125 78
789 340.2820131554692 1.4651167 0.0 199696.08286111112 213998.4025 0.0 221581.2041666667 213998.4025 205749.4515 171757.59291666668 0.0 193711.6098888889 205680.5558333333 213998.4025 -1
395 340.28224356676736 0.8328967 34437.235 212153.56472222225 224877.12 34437.235 211871.84066666663 224877.12 214327.96558333337 210260.88791666663 34437.235 214029.4925 210277.63694444447 224877.12 78
593 340.2843825230205 1.1003256 0.0 443823.93141666666 437462.665 0.0 631350.4195833333 437462.665 631089.2633333333 69032.11133333333 0.0 390286.2336944444 497361.6291388889 437462.665 -1
1514 340.3569969114893 7.5992966 0.0 36500.17661111112 5379.357037500001 0.0 0.0 5379.357037500001 109500.52983333332 0.0 0.0 69755.72777777778 3244.6254444444444 5379.357037500001 19
1414 340.3571400502668 5.894021 1465.5465000000002 73295.77763888887 70963.259625 1465.5465000000002 49748.26354166667 70963.259625 42566.45066666666 127572.61870833334 1465.5465000000002 99720.11116666668 46871.44411111112 70963.259625 23
1387 341.3510892566055 5.5997252 0.0 5791.072499999999 0.0 0.0 0.0 0.0 17373.2175 0.0 0.0 10622.319444444443 959.8255555555556 0.0 -1
236 346.25850378760106 0.6684039 0.0 567515.8620277778 616756.82625 0.0 821592.4191666666 616756.82625 769288.1537499999 111667.01316666669 0.0 551409.8944999999 583621.8295555557 616756.82625 40
926 346.2713533047539 1.762048 0.0 12817.097730555555 11628.4539125 0.0 25574.136454166663 11628.4539125 12113.896083333331 763.2606541666668 0.0 1152.7391083333332 24481.45635277778 11628.4539125 -1
1244 346.3102709376782 3.7934878 0.0 3715.6288888888894 0.0 0.0 0.0 0.0 11146.886666666667 0.0 0.0 0.0 7431.257777777779 0.0 46
275 347.16174338036035 0.71489966 0.0 108877.2559347222 104314.50775 0.0 172666.46808333334 104314.50775 153439.750875 525.5488458333333 0.0 113722.00823055556 104032.50363888888 104314.50775 -1
249 348.2742588290316 0.69210595 0.0 165318.30134722224 190261.78 0.0 252781.8916666667 190261.78 234757.24270833333 8415.769666666667 0.0 136889.24233333336 193747.3603611111 190261.78 40
644 348.2889269009067 1.1858702 0.0 17154.146722222224 573.2697125 0.0 0.0 573.2697125 51462.44016666667 0.0 0.0 33831.78222222222 476.51122222222216 573.2697125 34
516 348.2895612929615 0.9609983 0.0 9457.236944444445 0.0 0.0 0.0 0.0 28371.71083333333 0.0 0.0 18914.47388888889 0.0 0.0 34
1150 348.3105993404919 2.8234923 944.3585 32364.81142222222 40260.203625 944.3585 26038.598325 40260.203625 39488.2136625 31567.622279166662 944.3585 35171.712175 29557.91066944444 40260.203625 1 1150.0 NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate
340 349.1773624152643 0.77132833 0.0 267312.7973194444 271952.1975 0.0 433845.01666666666 271952.1975 307521.2347916667 60572.1405 0.0 253092.5184166667 281533.07622222224 271952.1975 99
360 349.23709786271945 0.7982578 0.0 173793.47572777778 178041.38874999998 0.0 244716.01091666668 178041.38874999998 273921.498875 2742.9173916666678 0.0 284539.75659444445 63047.19486111112 178041.38874999998 99
1214 349.2734638397475 3.3737 0.0 28452.825923611108 29260.78825 0.0 33846.94775 29260.78825 11406.267833333332 40105.2621875 0.0 2346.930375 54558.72147222222 29260.78825 -1
172 350.21711697175647 0.64259815 60824.65571666667 0.0 0.0 60824.65571666667 0.0 0.0 0.0 0.0 60824.65571666667 0.0 0.0 0.0 -1
736 350.304968269409 1.3532611 0.0 33497.82861111112 6693.2506125 0.0 0.0 6693.2506125 100493.48583333334 0.0 0.0 66995.65722222223 0.0 6693.2506125 114
419 350.3052024829548 0.8710648 0.0 38595.927777777775 0.0 0.0 0.0 0.0 115787.78333333333 0.0 0.0 77191.85555555555 0.0 0.0 45
769 351.2527455627866 1.4005564 0.0 25816.31415138889 28743.636625 0.0 32323.372625 28743.636625 39166.21897083334 5959.350858333334 0.0 49536.940738888894 2095.687563888889 28743.636625 4
376 351.2527902289845 0.81444186 0.0 475339.8956527778 492881.45 0.0 720953.4754166667 492881.45 659960.4654166667 45105.746125000005 0.0 609877.396 340802.39530555555 492881.45 4
1323 351.2679069077632 4.644728 0.0 32909.92828611111 31532.582250000003 0.0 51577.214275 31532.582250000003 47152.57058333334 0.0 0.0 53902.10025 11917.756322222223 31532.582250000003 8
1329 351.26792729910096 4.815749 0.0 102211.20492916663 110323.200625 0.0 140004.6006666667 110323.200625 135553.71245833332 31075.3016625 0.0 113430.85891388886 90991.55094444445 110323.200625 8
631 352.3054884800898 1.1620688 0.0 9793.105591666666 5659.6555125 0.0 6392.140470833333 5659.6555125 6621.830133333333 16365.346170833334 0.0 12210.229469444444 7375.981713888888 5659.6555125 19
635 352.32071981241825 1.1481799 0.0 47937.77022222223 4289.518875 0.0 0.0 4289.518875 143813.3106666667 0.0 0.0 95359.79722222225 515.7432222222222 4289.518875 4
986 352.32072392319526 2.0247228 0.0 22319.325347222224 4251.571875 0.0 0.0 4251.571875 66957.97604166667 0.0 0.0 43472.69583333333 1165.954861111111 4251.571875 4
895 352.32075742962974 1.68286 35886.43666666667 537075.4149166667 531332.18625 35886.43666666667 364.4239166666667 531332.18625 1610861.8208333335 0.0 35886.43666666667 1058073.810388889 16077.019444444442 531332.18625 4
445 352.3207720368236 0.9061606 0.0 32118.597222222223 1216.93875 0.0 0.0 1216.93875 96355.79166666669 0.0 0.0 64237.194444444445 0.0 1216.93875 4
1151 353.2659119223906 2.827496 310007.17 537204.4361111111 511982.34125000006 310007.17 474232.89125 511982.34125000006 497865.62375 639514.7933333333 310007.17 546417.2891666668 527991.5830555556 511982.34125000006 -1
666 353.26830899341286 1.2227508 0.0 60783.21320694444 69940.8395 0.0 80830.07297916667 69940.8395 67222.41516666666 34297.151475 0.0 73338.10734444445 48228.31906944444 69940.8395 4 666.0 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
828 353.26831533137533 1.5721729 0.0 71769.52468055555 78335.286125 0.0 75297.37633333333 78335.286125 71664.43908333335 68346.758625 0.0 89065.37863888888 54473.67072222222 78335.286125 4 828.0 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
472 353.26839093864646 0.9273548 0.0 62651.20125277778 68573.692625 0.0 105735.7045 68573.692625 80351.39266666667 1866.506591666667 0.0 69156.15707222222 56146.245433333344 68573.692625 4 472.0 Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
980 353.3242068196505 2.0312924 0.0 4712.352916666667 0.0 0.0 0.0 0.0 14137.058750000002 0.0 0.0 9424.705833333332 0.0 0.0 -1
1092 353.3521928106632 2.6136062 0.0 1554.2771194444445 0.0 0.0 0.0 0.0 655.2707916666667 4007.560566666667 0.0 2816.8985722222224 291.65566666666666 0.0 105
1041 354.3363852291251 2.3058145 13793.98 262037.6375 249766.2025 13793.98 0.0 249766.2025 786112.9125 0.0 13793.98 514602.5833333333 9472.691666666668 249766.2025 4
990 354.3363967575368 2.0275939 0.0 67833.62130555556 31290.288 0.0 0.0 31290.288 203500.86391666668 0.0 0.0 132342.0 3325.242611111111 31290.288 4
42 355.102059760536 0.5801347 0.0 767512.15375 786449.8999999999 0.0 966993.92625 786449.8999999999 784302.69 551239.845 0.0 1078488.691388889 456535.6161111111 786449.8999999999 -1 42.0 Chlorogenic acid
1241 355.3679701625042 3.7911472 989.1883333333334 34566.91063888889 32246.181750000003 989.1883333333334 17777.820624999997 32246.181750000003 28271.965416666662 57650.945875 989.1883333333334 44697.55561111112 24436.265666666663 32246.181750000003 105
1385 355.3679770073352 5.596458 0.0 38026.145277777774 24221.108875 0.0 0.0 24221.108875 114078.43583333334 0.0 0.0 66559.99444444444 9492.29611111111 24221.108875 4
626 356.27922466884263 1.1593875 19850.865 124793.11766666666 132140.20750000002 19850.865 124477.055 132140.20750000002 122600.943375 127301.354625 19850.865 123237.61933333334 126348.616 132140.20750000002 37
355 356.27924432263546 0.7873778 0.0 149755.7532083333 150539.945 0.0 241194.30916666667 150539.945 171478.85725 36594.09320833334 0.0 142774.738 156736.76841666666 150539.945 -1
987 356.35214186380813 2.0312924 0.0 16987.104722222222 0.0 0.0 0.0 0.0 50961.31416666667 0.0 0.0 33974.209444444445 0.0 0.0 -1
1233 357.3835059790722 3.6020925 0.0 1830.6094722222224 0.0 0.0 196.26159583333333 0.0 634.7973208333333 4660.7695 0.0 3132.8355 528.3834444444444 0.0 -1
1359 357.38365772211324 5.255763 0.0 11365.224191666668 4251.843037500001 0.0 4239.795475 4251.843037500001 4154.1378958333335 25701.73920416667 0.0 16181.872675 6548.575708333334 4251.843037500001 -1
1292 358.3077198677973 4.372432 0.0 3537.2806944444446 0.0 0.0 0.0 0.0 10611.842083333337 0.0 0.0 6576.101111111111 498.4602777777778 0.0 -1
1081 358.3676001874265 2.3854814 0.0 1913.0120833333333 0.0 0.0 5113.6217916666665 0.0 306.4737083333333 318.94075000000004 0.0 972.4091666666668 2853.615 0.0 19
78 360.1497793150852 0.5897806 0.0 1147685.8908472222 1190934.6 0.0 428279.195875 1190934.6 627295.8433333333 2387482.6333333333 0.0 891424.56725 1403947.2144444445 1190934.6 -1 78.0 Spectral Match to Palatinose from NIST14
402 360.23192751615653 0.8401995 0.0 7655.076343055556 0.0 0.0 669.44175 0.0 5865.881083333334 16429.906195833333 0.0 12646.553316666666 2663.599369444444 0.0 -1
1381 360.3232470611606 5.587502 20500.40908333333 41768.49595833333 144626.12575 20500.40908333333 2405.936833333333 144626.12575 122011.12329166666 888.42775 20500.40908333333 68346.50006666667 15190.49185 144626.12575 -1
168 362.217021718294 0.63042885 107196.07266666666 0.0 0.0 107196.07266666666 0.0 0.0 0.0 0.0 107196.07266666666 0.0 0.0 0.0 -1
382 362.32611137714446 0.8175405 27140.596666666668 152819.31729166667 155736.53375 27140.596666666668 155430.019375 155736.53375 154462.84916666665 148565.08333333334 27140.596666666668 152856.74152777775 152781.89305555553 155736.53375 23
374 364.2244933068305 0.81274694 0.0 102458.03395833334 92646.638875 0.0 144632.8988333333 92646.638875 162741.20304166668 0.0 0.0 109564.83752777778 95351.2303888889 92646.638875 40
589 364.32071312477296 1.094891 0.0 12000.501097222224 9998.4448 0.0 3746.37715 9998.4448 2589.6665375 29665.459604166663 0.0 627.2467361111111 23373.755458333337 9998.4448 -1
935 364.3417804913462 1.7878691 0.0 21841.27880555556 12844.233475 0.0 38596.797375 12844.233475 26927.039041666663 0.0 0.0 10481.45675 33201.10086111111 12844.233475 -1
1146 364.3418209573599 2.8136647 0.0 13945.47557638889 3950.070675 0.0 23514.449062500003 3950.070675 18321.97766666667 0.0 0.0 6623.535305555555 21267.415847222223 3950.070675 19
10 365.105173655308 0.5608923 0.0 104148.75161944446 102709.51625 0.0 31831.998845833336 102709.51625 53247.76809583334 227366.4879166667 0.0 104270.00656388888 104027.496675 102709.51625 -1
913 365.2683600137055 1.7098613 0.0 36896.87318055556 35710.008125 0.0 80490.85866666667 35710.008125 30199.760875 0.0 0.0 24520.45163888889 49273.29472222223 35710.008125 -1
941 365.2683840469527 1.8084279 0.0 25290.376020833333 19439.335125 0.0 58458.26816666667 19439.335125 17412.85989583333 0.0 0.0 18871.51216111111 31709.23988055556 19439.335125 -1
563 366.30004565149255 1.0428327 0.0 114324.06822916666 43693.5575 0.0 0.0 43693.5575 342972.2046875 0.0 0.0 226851.93581944445 1796.2006388888888 43693.5575 -1
1511 366.3728506202392 7.5105643 1044.4487333333334 64605.813055555554 38930.068125 1044.4487333333334 0.0 38930.068125 193817.43916666668 0.0 1044.4487333333334 113877.90555555555 15333.720555555554 38930.068125 4
396 367.2477992360671 0.8345125 0.0 64568.89901388889 54371.97875 0.0 98066.98870833336 54371.97875 95639.70833333331 0.0 0.0 103091.51552777778 26046.282500000005 54371.97875 102
603 367.2628827975964 1.1129887 0.0 109805.20822222222 113601.303 0.0 122594.5205 113601.303 116225.815 90595.28916666668 0.0 125508.73500000004 94101.68144444445 113601.303 8
768 368.2793249648962 1.3949318 0.0 95567.36108611112 100746.96375 0.0 108469.078875 100746.96375 132084.43865833335 46148.565725 0.0 164604.83627777777 26529.885894444447 100746.96375 -1
1011 368.31574983722703 2.0812645 0.0 4102.578888888889 0.0 0.0 0.0 0.0 12307.736666666666 0.0 0.0 8205.157777777778 0.0 0.0 -1
716 368.3157522890859 1.322723 0.0 85524.67277777777 71835.07024999999 0.0 1174.487791666667 71835.07024999999 255399.53054166667 0.0 0.0 167991.33305555556 3058.0125 71835.07024999999 50
950 368.3157541920661 1.8631258 0.0 3422.352986111111 0.0 0.0 0.0 0.0 10267.058958333331 0.0 0.0 6844.705972222222 0.0 0.0 50
506 368.3158020649887 0.9535952 0.0 88048.23763611111 29373.903625 0.0 232.670575 29373.903625 263912.04233333335 0.0 0.0 173774.48611111112 2321.989161111111 29373.903625 -1
1687 368.3885011718903 8.598428 0.0 13639.397541666667 0.0 0.0 0.0 0.0 40918.192625 0.0 0.0 26117.225 1161.5700833333333 0.0 19
707 369.3192496768755 1.3161341 0.0 19145.904583333333 756.344125 0.0 0.0 756.344125 57437.71375 0.0 0.0 38291.809166666666 0.0 756.344125 -1
1088 369.3836886648792 2.5751538 0.0 22904.85845277778 27227.574375 0.0 22850.199875 27227.574375 20500.51919166667 25363.856291666667 0.0 23457.58096666667 22352.13593888889 27227.574375 -1
829 370.2949759039302 1.5736659 0.0 149783.9959583333 166260.1825 0.0 157390.27520833333 166260.1825 151039.6935 140922.0191666667 0.0 181965.6408333333 117602.35108333334 166260.1825 4
620 370.3313972388347 1.1497447 0.0 141710.15027777778 114719.638 0.0 0.0 114719.638 425130.45083333337 0.0 0.0 279880.2777777777 3540.022777777778 114719.638 4
615 371.3347510462804 1.159741 0.0 29024.82638888889 543.0131875 0.0 0.0 543.0131875 87074.47916666667 0.0 0.0 58049.65277777778 0.0 543.0131875 -1
1234 371.3993225916197 3.6081738 0.0 2251.3445291666667 0.0 0.0 203.7841375 0.0 446.5473875 6103.7020625000005 0.0 3932.049608333333 570.63945 0.0 -1
752 372.2870604629326 1.3703005 0.0 8497.292916666667 0.0 0.0 0.0 0.0 25491.878750000003 0.0 0.0 16994.585833333334 0.0 0.0 -1
916 372.3469241543792 1.7187718 0.0 19585.839877777777 9905.985875 0.0 17404.147883333335 9905.985875 8246.7685 33106.60325 0.0 11786.38783888889 27385.29191666667 9905.985875 133
657 372.34706299783545 1.2159501 0.0 98751.55636111111 67407.10062499999 0.0 0.0 67407.10062499999 296254.66908333334 0.0 0.0 196937.20277777777 565.9099444444445 67407.10062499999 4
765 373.2346880344411 1.3939898 0.0 222893.20393055555 239196.845 0.0 267561.8551666667 239196.845 290755.25175 110362.504875 0.0 362674.5088888889 83111.89897222222 239196.845 -1
668 373.35035402484783 1.2244827 0.0 23275.71888888889 695.884 0.0 0.0 695.884 69827.15666666666 0.0 0.0 46551.43777777778 0.0 695.884 4
896 374.3026992727373 1.6868138 9546.864166666668 154067.65555555554 258833.07375 9546.864166666668 0.0 258833.07375 462202.9666666666 0.0 9546.864166666668 300493.44444444444 7641.866666666667 258833.07375 -1
719 374.30271928728 1.321974 1090.69775 8796.424625000001 1923.121 1090.69775 0.0 1923.121 26389.273875000003 0.0 1090.69775 17313.995000000003 278.85425000000004 1923.121 -1
1138 374.36266648829104 2.740875 0.0 2209.972352777778 0.0 0.0 6378.717250000001 0.0 0.0 251.19980833333327 0.0 1799.3170555555555 2620.6276500000004 0.0 18
823 375.25030848832944 1.5705012 0.0 462594.74097222224 485868.345 0.0 495397.6320833333 485868.345 425566.2616666667 466820.3291666666 0.0 538538.1266666668 386651.3552777779 485868.345 -1
738 375.26796006117695 1.3525575 0.0 41367.09400972222 37176.607625 0.0 38341.1547375 37176.607625 49447.19762499999 36312.92966666666 0.0 52988.69505555556 29745.49296388889 37176.607625 8
636 375.2679879223876 1.1742119 0.0 174060.755625 175328.6375 0.0 180320.16083333336 175328.6375 181487.76808333336 160374.33795833334 0.0 209264.4477777778 138857.0634722222 175328.6375 8
846 376.3182922011142 1.6298391 7058.472833333333 121195.702575 218150.55875 7058.472833333333 855.9131833333332 218150.55875 362478.45812500006 252.73641666666663 7058.472833333333 235285.85863888884 7105.546511111111 218150.55875 -1
1036 376.3183296008805 2.2953613 3942.21695 100183.45513888888 107911.08425 3942.21695 0.0 107911.08425 300550.36541666667 0.0 3942.21695 195525.76388888888 4841.146388888888 107911.08425 -1
1020 376.31834837797606 2.110958 0.0 33170.61340277778 0.0 0.0 0.0 0.0 99511.84020833332 0.0 0.0 65538.89444444445 802.3323611111111 0.0 -1
1308 376.3417894767978 4.4768586 1100.2656333333332 25168.320345833334 23724.60475 1100.2656333333332 22465.409975 23724.60475 27366.087 25673.4640625 1100.2656333333332 27952.703147222222 22383.937544444445 23724.60475 1
1009 377.2659825044883 2.072229 0.0 84938.5235 85259.60625 0.0 105286.62200000002 85259.60625 92468.35729166667 57060.59120833333 0.0 84637.31472222222 85239.73227777779 85259.60625 -1
1335 377.2836030309315 5.002893 0.0 85153.76391666668 83538.554375 0.0 130435.34691666666 83538.554375 108099.94254166668 16926.002291666668 0.0 118857.72377222223 51449.80406111112 83538.554375 8
1352 377.28360569248775 5.170314 0.0 181300.37325000003 185344.7625 0.0 224173.11145833333 185344.7625 202709.560625 117018.44766666666 0.0 182979.2691666667 179621.47733333334 185344.7625 8
917 380.3368659965322 1.7283139 0.0 27136.735181944445 25422.09675 0.0 48393.90629166667 25422.09675 31252.9405 1763.3587541666666 0.0 15035.0359 39238.434463888894 25422.09675 19
1079 380.352065846457 2.37492 0.0 7981.465972222223 0.0 0.0 0.0 0.0 23944.39791666667 0.0 0.0 15962.931944444446 0.0 0.0 4
1301 381.2972044255253 4.4649343 387696.9466666666 780393.0714444444 840937.45125 387696.9466666666 744905.8566666668 840937.45125 759493.7905833333 836779.5670833335 387696.9466666666 780385.3888888889 780400.7540000001 840937.45125 -1
1056 381.29933631017377 2.3600824 297363.4386666666 392778.65 408955.21875 297363.4386666666 410730.6195833334 408955.21875 406366.8908333333 361238.4395833334 297363.4386666666 404239.4527777778 381317.8472222223 408955.21875 4 1056.0 Spectral Match to 1-Oleoyl-2-acetyl-sn-glycerol from NIST14
1289 381.3837670437102 4.366825 0.0 6686.85275 0.0 0.0 0.0 0.0 20060.55825 0.0 0.0 11735.156666666668 1638.5488333333333 0.0 -1
1219 382.3677501319361 3.4546309 0.0 6018.511388888888 0.0 0.0 0.0 0.0 18055.534166666665 0.0 0.0 12037.022777777776 0.0 0.0 4
1238 383.399227661371 3.7868388 0.0 1818.1770111111111 602.4298125 0.0 0.0 602.4298125 210.22125000000003 5244.309783333333 0.0 3459.723013888889 176.63100833333334 602.4298125 -1
1396 383.3993520607147 5.5909777 0.0 11394.002638888887 13241.1769375 0.0 0.0 13241.1769375 34182.00791666666 0.0 0.0 19276.395555555555 3511.609722222222 13241.1769375 -1
488 384.310433478576 0.9443568 0.0 41983.77486111111 6382.706587500001 0.0 0.0 6382.706587500001 125951.32458333332 0.0 0.0 82994.67222222223 972.8775 6382.706587500001 38
1360 385.4148494299654 5.232614 0.0 1375.935045833333 0.0 0.0 0.0 0.0 0.0 4127.8051375 0.0 2751.870091666666 0.0 0.0 -1
466 386.326286707624 0.92357665 0.0 46113.75138888889 8319.4452 0.0 0.0 8319.4452 138341.25416666668 0.0 0.0 92227.5027777778 0.0 8319.4452 38
278 387.1799635646747 0.71907794 61617.831666666665 150892.13295833333 156208.150625 61617.831666666665 154114.01870833334 156208.150625 149541.0216666667 149021.3585 61617.831666666665 160037.27486111116 141746.99105555555 156208.150625 126
390 387.1928250804695 0.8307816 0.0 210872.03402777776 245338.9175 0.0 201424.5833333333 245338.9175 201459.80291666664 229731.7158333333 0.0 222339.93611111108 199404.13194444444 245338.9175 -1
554 388.28193929717975 1.058576 0.0 42367.05598611111 9154.2025 0.0 0.0 9154.2025 127101.16795833332 0.0 0.0 84366.95833333333 367.1536388888889 9154.2025 4
425 388.3420925309831 0.8873836 0.0 24896.89236111111 0.0 0.0 0.0 0.0 74690.67708333333 0.0 0.0 49793.78472222222 0.0 0.0 4
1376 389.1339614465673 5.4462066 0.0 40813.29997777779 43934.280875 0.0 54036.6072125 43934.280875 68181.08109583333 222.211625 0.0 69660.13725000001 11966.462705555554 43934.280875 20
767 389.2085530059074 1.3953515 0.0 67114.56104166666 77217.63862499999 0.0 81268.27358333333 77217.63862499999 83200.68031666667 36874.729225 0.0 114376.71233333331 19852.409750000003 77217.63862499999 -1
126 389.2167674416529 0.60485613 0.0 424577.43652777775 429692.86375 0.0 371846.8354166667 429692.86375 357310.3854166667 544575.08875 0.0 415856.10388888896 433298.76916666667 429692.86375 -1 126.0 icariside B5
392 389.2296313144302 0.8330598 0.0 161910.80225 149521.41749999998 0.0 237688.190375 149521.41749999998 246463.8532083333 1580.3631666666668 0.0 257745.84377777777 66075.76072222223 149521.41749999998 -1
686 390.1883035115928 1.2569518 0.0 6134.260829166667 2951.4532 0.0 1100.2018291666666 2951.4532 3643.825183333333 13658.755475 0.0 10249.802483333331 2018.719175 2951.4532 31
904 390.2766271856842 1.686316 0.0 18458.246 22528.667125 0.0 0.0 22528.667125 55374.73799999999 0.0 0.0 36542.76666666667 373.7253333333333 22528.667125 -1
517 390.2974833431206 0.9570303 0.0 57192.05983333333 26482.980925 0.0 0.0 26482.980925 171576.1795 0.0 0.0 112888.31388888888 1495.8057777777778 26482.980925 -1
715 390.2975063679767 1.3141412 0.0 72734.08222222222 72110.3305 0.0 0.0 72110.3305 218202.24666666667 0.0 0.0 143494.5861111111 1973.5783333333336 72110.3305 -1
971 390.3130726372807 1.9810226 0.0 1862.6566805555556 0.0 0.0 0.0 0.0 5587.9700416666665 0.0 0.0 3725.313361111111 0.0 0.0 65
997 391.1828566181911 2.0437207 0.0 33899.97490972222 35935.455875 0.0 46944.008291666665 35935.455875 39652.37708333333 15103.539354166664 0.0 30294.836444444445 37505.11337499999 35935.455875 2 997.0 Posatirelin
824 391.224236824386 1.5707171 0.0 136951.16894444445 136222.4445 0.0 143633.58675 136222.4445 119993.30045833332 147226.61962500002 0.0 155762.27694444443 118140.06094444444 136222.4445 2 824.0 BW 245C
386 391.2451762691573 0.8270321 0.0 268928.61579861114 262458.93625 0.0 398728.7050000001 262458.93625 401472.06 6585.082395833334 0.0 339088.5266666667 198768.7049305556 262458.93625 2
1269 391.2839786712518 4.1962776 331461.94 437993.8095833333 456473.99875 331461.94 464526.9666666666 456473.99875 447635.2075 401819.2545833333 331461.94 448668.1933333333 427319.4258333333 456473.99875 2 1269.0 (R)-Butaprost
541 391.3104466729594 1.0361519 0.0 42574.302606944446 35740.216 0.0 94224.39775833336 35740.216 14555.630041666664 18942.880020833338 0.0 11273.481808333334 73875.12340555555 35740.216 -1 541.0 Ornithine-C16:1
1033 392.2901643492477 2.2865458 0.0 17066.16876944444 8428.2494375 0.0 0.0 8428.2494375 50850.294475 348.21183333333335 0.0 33210.07647222222 922.2610666666666 8428.2494375 -1
842 392.29211210502586 1.6311529 0.0 12852.364495833332 6742.690375 0.0 0.0 6742.690375 38557.0934875 0.0 0.0 25545.65111111111 159.07788055555557 6742.690375 86
841 392.31322735070165 1.6148612 0.0 50579.78166666667 55015.185375 0.0 0.0 55015.185375 151739.345 0.0 0.0 92356.41666666669 8803.146666666667 55015.185375 86
612 392.3134731827423 1.1150788 0.0 162244.3362777778 224605.23375 0.0 2576.322583333333 224605.23375 484156.68625 0.0 0.0 314430.1527777777 10058.519777777776 224605.23375 -1
837 393.2397905884521 1.5986112 0.0 127606.16011111112 136780.185 0.0 180836.45475 136780.185 94269.35341666666 107712.67216666669 0.0 108262.87597222225 146949.44425 136780.185 56 837.0 Spectral Match to 1-Hexadecanoyl-2-sn-glycero-3-phosphate from NIST14
475 393.2609722743141 0.92283696 0.0 123670.25948611111 119483.005 0.0 205645.54645833332 119483.005 165079.48866666667 285.74333333333334 0.0 130823.59350000002 116516.9254722222 119483.005 -1
639 393.27848455277007 1.1793072 0.0 370812.80680555553 369149.81375 0.0 365489.0658333334 369149.81375 355431.56833333336 391517.78625000006 0.0 435540.5736111112 306085.0400000001 369149.81375 8
658 394.3291001681437 1.2189925 0.0 69991.06597222222 88603.153375 0.0 0.0 88603.153375 209973.19791666663 0.0 0.0 138066.91666666666 1915.2152777777776 88603.153375 -1
669 395.33253938464026 1.2196684 0.0 15826.548611111111 2483.437025 0.0 0.0 2483.437025 47479.645833333336 0.0 0.0 31653.097222222223 0.0 2483.437025 -1
1037 395.3629515728504 2.2905145 0.0 5598.607777777778 0.0 0.0 0.0 0.0 16795.823333333334 0.0 0.0 11197.215555555556 0.0 0.0 -1
740 395.3630843673128 1.3617713 0.0 6591.961388888889 0.0 0.0 0.0 0.0 19775.884166666667 0.0 0.0 13183.922777777778 0.0 0.0 114
2235 395.3670379342197 10.837027 0.0 220173.46275000004 248119.163125 0.0 394459.3879166667 248119.163125 260177.76895833333 5883.231374999999 0.0 164829.94730555557 275516.97819444444 248119.163125 -1
610 396.3320265699506 1.1403636 0.0 6249.7700513888885 4317.6185000000005 0.0 3345.54135 4317.6185000000005 3887.733175 11516.035629166669 0.0 9230.398727777778 3269.141375 4317.6185000000005 19
891 397.3786916682999 1.6804891 6269.997333333333 196485.005 189926.7525 6269.997333333333 0.0 189926.7525 589455.015 0.0 6269.997333333333 387661.7916666667 5308.218333333333 189926.7525 4
720 397.37875331638514 1.3198078 0.0 11110.734305555556 0.0 0.0 0.0 0.0 33332.20291666667 0.0 0.0 22221.46861111111 0.0 0.0 -1
2070 397.3825975196699 10.370895 0.0 32940.1091625 26741.424125 0.0 61902.28766666667 26741.424125 36918.039820833335 0.0 0.0 31045.923519444445 34834.29480555556 26741.424125 -1
2258 397.3827138354338 10.892701 0.0 520939.67347222223 560139.25 0.0 708871.6733333333 560139.25 558033.1570833334 295914.19 0.0 466958.00583333336 574921.3411111111 560139.25 22
1242 397.41497319167286 3.782172 0.0 2823.968456944445 0.0 0.0 159.98647083333333 0.0 670.1638750000001 7641.755024999999 0.0 5144.479783333332 503.4571305555555 0.0 -1
892 398.3821564481913 1.6802479 0.0 50463.61351388889 27343.3345 0.0 0.0 27343.3345 151390.84054166666 0.0 0.0 100280.14444444444 647.0825833333333 27343.3345 4
570 399.2503734074715 1.0636375 68984.22 337268.1841375 347211.44625 68984.22 218458.8019958333 347211.44625 266239.8545833333 527105.8958333334 68984.22 430242.55138888885 244293.8168861112 347211.44625 26 570.0 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14
1039 399.3943144061074 2.3005602 3650.3868333333335 164586.34791666668 147779.76625000002 3650.3868333333335 0.0 147779.76625000002 493759.04375 0.0 3650.3868333333335 323131.3333333333 6041.362499999999 147779.76625000002 4
993 399.394406688808 2.039738 0.0 39479.78188888889 10229.2115 0.0 0.0 10229.2115 118439.34566666668 0.0 0.0 78132.87916666667 826.6846111111112 10229.2115 47
855 399.3944899344968 1.632231 3518.086333333333 151653.31783611112 141687.96675 3518.086333333333 489.68350833333335 141687.96675 454470.27 0.0 3518.086333333333 299413.1080444444 3893.527627777778 141687.96675 65
1361 399.4307980840045 5.2474403 0.0 3657.8062125 1362.9880875 0.0 456.5999166666666 1362.9880875 803.9947916666666 9712.823929166669 0.0 6372.906666666667 942.7057583333332 1362.9880875 -1
611 400.30552693172456 1.1319085 8301.216166666667 72062.40506944443 77755.52900000001 8301.216166666667 71645.48908333333 77755.52900000001 72293.770125 72247.956 8301.216166666667 70326.23938888888 73798.57075 77755.52900000001 37 611.0 Unoprostone
522 400.30565581366994 0.96915865 0.0 10998.910694444445 0.0 0.0 0.0 0.0 32996.73208333333 0.0 0.0 21997.82138888889 0.0 0.0 -1
1101 400.3781458636545 2.6803448 0.0 7719.787443055555 0.0 0.0 4788.1935 0.0 3081.869570833333 15289.299258333334 0.0 2735.2236722222224 12704.35121388889 0.0 133
929 400.3782000299298 1.781338 0.0 10050.080305555555 724.112875 0.0 11848.363541666666 724.112875 5239.53525 13062.342125 0.0 7296.090944444444 12804.069666666666 724.112875 -1
995 402.413543183114 2.039581 0.0 1847.632305555556 0.0 0.0 0.0 0.0 5542.896916666668 0.0 0.0 3695.264611111112 0.0 0.0 -1
354 403.187988681156 0.7877323 0.0 44504.768827777785 37970.628 0.0 52727.921875 37970.628 80786.38460833333 0.0 0.0 85613.97013888888 3395.5675166666665 37970.628 30
641 403.23247588343867 1.1884674 12851.948666666667 65130.46501388888 69185.468125 12851.948666666667 79259.62958333333 69185.468125 79830.98179166667 36300.78366666667 12851.948666666667 71748.2542777778 58512.67575 69185.468125 30 641.0 SCHEMBL658597
1008 403.35282606258926 2.0775254 0.0 2633.235338888889 0.0 0.0 0.0 0.0 7899.706016666667 0.0 0.0 5113.816666666668 152.65401111111112 0.0 -1
277 404.20657593521565 0.7202446 85071.59166666666 210991.0734166667 211341.33125 85071.59166666666 214579.37583333332 211341.33125 212663.5356666667 205730.30875 85071.59166666666 220817.64072222225 201164.5061111111 211341.33125 126 277.0 Prazobind
389 404.21940629535294 0.82930344 0.0 60915.17251388889 76507.038375 0.0 57419.962750000006 76507.038375 57374.60791666666 67950.94687500001 0.0 64032.682916666665 57797.66211111111 76507.038375 -1
1351 405.12894759384415 5.1594515 0.0 22116.967511111117 4215.6943125 0.0 25388.76959583333 4215.6943125 40962.1329375 0.0 0.0 41610.12475 2623.8102722222225 4215.6943125 -1
358 405.2034530611702 0.7937201 0.0 210729.2368597222 200881.56625 0.0 299059.44875 200881.56625 331663.73316666664 1464.5286625 0.0 340557.15660833335 80901.3171111111 200881.56625 -1
774 405.2209865870343 1.4276986 0.0 2175.681826388889 0.0 0.0 0.0 0.0 561.9950833333334 5965.050395833333 0.0 4351.363652777778 0.0 0.0 -1
710 406.2716051466846 1.3115213 0.0 6801.458333333333 0.0 0.0 0.0 0.0 20404.375 0.0 0.0 13602.916666666666 0.0 0.0 -1
470 406.2926000187997 0.9407981 0.0 38295.07523611112 8308.15925 0.0 0.0 8308.15925 114885.22570833335 0.0 0.0 74976.28611111111 1613.864361111111 8308.15925 -1
363 407.219306086685 0.8032018 0.0 305048.0641930556 294372.635 0.0 469234.1233333333 294372.635 431903.47291666665 14006.596329166665 0.0 381944.8282722222 228151.3001138889 294372.635 -1
453 408.30821707529225 0.92410904 0.0 47607.67452777777 34144.878375 0.0 0.0 34144.878375 142823.02358333333 0.0 0.0 94325.10555555556 890.2435 34144.878375 -1
1179 408.30822109381467 3.0465026 19404.2985 83401.9246388889 162617.69 19404.2985 9095.837970833334 162617.69 227302.814325 13807.12162083333 19404.2985 154931.44101111114 11872.408266666667 162617.69 28
689 408.3082561708287 1.2509583 0.0 14597.719315277778 0.0 0.0 0.0 0.0 43793.157945833336 0.0 0.0 28986.181944444445 209.25668611111112 0.0 -1
1135 408.3082881785172 2.729026 39577.702000000005 150816.1087347222 277389.085 39577.702000000005 13767.283166666668 277389.085 417155.8892625 21525.153775 39577.702000000005 276600.4698861111 25031.747583333337 277389.085 28
542 409.2734790379855 1.0412709 0.0 128605.9814722222 125870.982375 0.0 127816.52241666666 125870.982375 94229.35675 163772.06525 0.0 162175.53097222222 95036.43197222224 125870.982375 -1
1673 409.3826094083718 8.526839 0.0 63120.10393055555 68681.98525 0.0 98530.24245833332 68681.98525 90830.06933333332 0.0 0.0 36596.91916666666 89643.28869444443 68681.98525 4
1562 409.3826409354222 8.04716 0.0 109499.14502083334 111871.383625 0.0 122714.85775 111871.383625 99320.2759375 106462.301375 0.0 67274.63740277778 151723.6526388889 111871.383625 4
564 411.3577811060754 1.0529686 0.0 37155.28785555556 832.34375 0.0 0.0 832.34375 111465.86356666668 0.0 0.0 74186.05444444444 124.52126666666666 832.34375 70
897 411.3942443610632 1.687634 0.0 14495.443055555554 0.0 0.0 0.0 0.0 43486.32916666666 0.0 0.0 28990.886111111107 0.0 0.0 9
383 412.30540706757336 0.8188453 0.0 32855.72047222222 21013.982375 0.0 44547.485375 21013.982375 54019.67604166667 0.0 0.0 60992.0045 4719.4364444444445 21013.982375 -1
165 413.2463347731805 0.62053406 0.0 1973943.915277778 2021666.125 0.0 2315751.10625 2021666.125 2182133.81875 1423946.8208333335 0.0 2028843.0597222224 1919044.7708333333 2021666.125 35
1272 413.2659265698435 4.1942472 4680.993 111419.36808333332 123369.264 4680.993 129538.26270833332 123369.264 113698.49383333333 91021.34770833334 4680.993 123871.78508333334 98966.95108333332 123369.264 -1
711 413.3734729214491 1.3127022 0.0 57334.04233333333 36684.2635 0.0 0.0 36684.2635 172002.12699999998 0.0 0.0 113729.15833333333 938.9263333333332 36684.2635 50
507 413.37358452440486 0.96170205 0.0 36013.27481944444 0.0 0.0 0.0 0.0 108039.82445833331 0.0 0.0 71903.90833333334 122.64130555555556 0.0 70
1672 413.3775109857265 8.530334 0.0 75094.53781944445 85837.04574999999 0.0 105289.21279166666 85837.04574999999 95391.41620833334 24602.98445833333 0.0 101496.60191666668 48692.47372222223 85837.04574999999 -1
1042 413.4098275788261 2.298882 0.0 11206.395 0.0 0.0 0.0 0.0 33619.185 0.0 0.0 22412.79 0.0 0.0 9
519 414.2847578230948 0.9656435 0.0 38222.93176944445 35929.006 0.0 45828.13716666666 35929.006 68840.65814166666 0.0 0.0 32600.51108333333 43845.35245555556 35929.006 144
384 414.3211317291093 0.819248 0.0 45028.29943055556 39353.099375000005 0.0 68208.18024999999 39353.099375000005 66525.37370833334 351.3443333333333 0.0 58252.82369444444 31803.775166666663 39353.099375000005 -1
131 415.2014125900644 0.60646445 0.0 513502.1722222222 519558.18500000006 0.0 588706.8029166666 519558.18500000006 493231.93625 458567.7775 0.0 540262.8047222223 486741.5397222222 519558.18500000006 35
344 415.2112691372269 0.7756432 150994.3566666667 2243811.3819444445 2510169.9625 150994.3566666667 2138879.9958333336 2510169.9625 2118256.1 2474298.0500000003 150994.3566666667 2313988.958333333 2173633.8055555555 2510169.9625 124 344.0 SCHEMBL506340
857 415.3891521935287 1.6348696 780.3265 82819.6523611111 81757.5175 780.3265 0.0 81757.5175 248458.9570833333 0.0 780.3265 156727.30555555556 8911.999166666666 81757.5175 -1
619 415.3892581320652 1.1464889 0.0 81507.84736111111 41475.595562500006 0.0 0.0 41475.595562500006 244523.54208333333 0.0 0.0 161777.71666666667 1237.9780555555556 41475.595562500006 4
183 416.246955372614 0.6195218 0.0 125777.85394444445 127797.655 0.0 156446.631875 127797.655 137311.78575 83575.14420833334 0.0 125137.61047222222 126418.09741666664 127797.655 35
671 417.4049936866259 1.2181891 0.0 34990.572222222225 7338.9693625 0.0 0.0 7338.9693625 104971.71666666667 0.0 0.0 69981.14444444445 0.0 7338.9693625 47
662 418.40836020213857 1.2200401 0.0 8477.379527777777 0.0 0.0 0.0 0.0 25432.138583333333 0.0 0.0 16954.759055555554 0.0 0.0 47
511 419.2401236264673 0.9546667 0.0 19765.702804166667 10687.447425000002 0.0 21490.376095833333 10687.447425000002 37806.73231666667 0.0 0.0 13357.392230555552 26174.01337777778 10687.447425000002 -1
552 421.23235186337854 1.0600543 0.0 13583.1512875 9626.2859375 0.0 9563.496870833334 9626.2859375 8535.445891666668 22650.5111 0.0 18665.350397222224 8500.952177777777 9626.2859375 -1
1145 421.2533237587356 2.8093195 23299.267333333333 111756.54190277778 116511.40825 23299.267333333333 105643.65708333334 116511.40825 127259.01929166664 102366.94933333334 23299.267333333333 112561.3897222222 110951.69408333336 116511.40825 -1
530 422.1604624441477 1.0018436 6002.323333333334 44419.39020833334 42858.7525 6002.323333333334 23568.5025 42858.7525 34952.92075 74736.747375 6002.323333333334 58756.93136111112 30081.84905555556 42858.7525 -1
308 422.2665936299712 0.74058247 0.0 16416.028611111113 0.0 0.0 0.0 0.0 49248.08583333334 0.0 0.0 32832.057222222225 0.0 0.0 -1
900 424.2632124682908 1.6883659 165367.81166666668 805270.63625 802904.9450000001 165367.81166666668 440633.86541666667 802904.9450000001 683086.2558333334 1292091.7875 165367.81166666668 1065005.3388888892 545535.9336111111 802904.9450000001 -1
970 424.2632491146414 1.9651637 0.0 3287.2100680555554 0.0 0.0 203.67541666666668 0.0 1086.4131 8571.5416875 0.0 6574.420136111112 0.0 0.0 -1
1178 424.2820929891562 3.0455527 0.0 25217.808236111112 54058.7995 0.0 0.0 54058.7995 75500.14677500002 153.27793333333332 0.0 49442.58782222222 993.02865 54058.7995 28
1106 424.282094148014 2.722716 4135.288566666667 32998.60328055556 69840.924875 4135.288566666667 289.82409583333333 69840.924875 98152.81448333334 553.1712625 4135.288566666667 63879.742841666666 2117.463719444445 69840.924875 28
276 425.1358636601298 0.7188654 40757.475 420471.7422222223 469680.5125 40757.475 458492.4570833333 469680.5125 424844.00375 378078.76583333337 40757.475 433129.9280555555 407813.55638888886 469680.5125 -1
385 425.1487436232819 0.81923854 0.0 81763.75462499999 96847.19975 0.0 87502.32045833331 96847.19975 78060.53008333333 79728.41333333333 0.0 81572.2595 81955.24974999997 96847.19975 -1
640 425.2143593243564 1.1852372 5261.031466666666 60510.98616111111 74282.71975 5261.031466666666 79472.50445833334 74282.71975 74443.539 27616.915025 5261.031466666666 64819.71546111111 56202.25686111111 74282.71975 -1
893 425.4098639944814 1.6780927 0.0 25270.97200694445 4412.077825 0.0 0.0 4412.077825 75812.91602083335 0.0 0.0 50341.19166666667 200.75234722222223 4412.077825 9
1668 427.3932247204453 8.52716 0.0 70395.90643055557 69720.607 0.0 106535.77495833334 69720.607 104651.94433333332 0.0 0.0 42188.825277777774 98602.98758333334 69720.607 4
1043 427.4256549775169 2.298882 0.0 18122.939166666667 0.0 0.0 0.0 0.0 54368.817500000005 0.0 0.0 36245.87833333333 0.0 0.0 -1
1220 427.4256634661148 3.4713078 0.0 3886.3601388888887 0.0 0.0 0.0 0.0 11659.080416666666 0.0 0.0 7772.7202777777775 0.0 0.0 4
1007 427.4257584842098 2.0561728 0.0 4585.543194444444 0.0 0.0 0.0 0.0 13756.629583333332 0.0 0.0 9171.086388888889 0.0 0.0 -1
836 428.27702655794985 1.5971363 0.0 99772.23312499998 105296.040875 0.0 150137.92579166667 105296.040875 72481.53991666668 76697.23366666667 0.0 84289.62161111111 115254.8446388889 105296.040875 56
122 429.2170877549681 0.60325366 19880.015 10989644.791666666 11013659.375 19880.015 11713609.895833334 11013659.375 10739839.770833334 10515484.708333334 19880.015 12282969.638888888 9696319.944444444 11013659.375 35
647 429.3686213558151 1.1858702 0.0 15532.180972222222 0.0 0.0 0.0 0.0 46596.542916666665 0.0 0.0 31064.361944444445 0.0 0.0 -1
489 429.3687484065418 0.9508693 0.0 20030.268380555557 0.0 0.0 0.0 0.0 60090.80514166667 0.0 0.0 39923.85555555556 136.68120555555555 0.0 -1
1484 429.37251148816 6.938024 0.0 2638073.2819444444 2664221.05 0.0 2867046.1208333336 2664221.05 2619716.5875 2427457.1375 0.0 3288833.561111111 1987313.0027777783 2664221.05 72
1696 429.37251359892485 8.62985 0.0 155214.01993888887 177447.68625 0.0 105743.693125 177447.68625 37052.642525 322845.7241666667 0.0 156995.88140555553 153432.1584722222 177447.68625 72
1695 430.3802396776497 8.6272545 0.0 596066.035986111 649354.36875 0.0 479290.1354166667 649354.36875 279059.550875 1029848.4216666664 0.0 560853.231138889 631278.8408333333 649354.36875 -1
1134 431.3841075355914 2.7311847 63324.45733333333 364492.76193888887 481918.29875 63324.45733333333 34102.80322916667 481918.29875 1012975.5443583332 46399.93822916667 63324.45733333333 675587.7432499999 53397.78062777777 481918.29875 16
1195 431.3841832675271 3.0457492 49375.65146666667 234212.43427361108 327135.97500000003 49375.65146666667 36814.3369875 327135.97500000003 622868.1989375 42954.76689583333 49375.65146666667 426757.31813888886 41667.550408333336 327135.97500000003 113
467 431.384397840236 0.9201534 0.0 21249.66055555556 0.0 0.0 0.0 0.0 63748.98166666667 0.0 0.0 42499.32111111112 0.0 0.0 38
690 431.38442260546606 1.2532847 0.0 15390.87722222222 0.0 0.0 0.0 0.0 46172.63166666666 0.0 0.0 30781.754444444443 0.0 0.0 -1
322 432.2379285548857 0.7651371 330728.5697333333 2206509.798611111 2508415.8 330728.5697333333 2100029.891666667 2508415.8 2072538.9375 2446960.5666666664 330728.5697333333 2306585.0416666665 2106434.555555556 2508415.8 124 322.0 PD162797
394 432.2509003963319 0.8341223 0.0 77532.17293055556 88280.098875 0.0 72952.827375 88280.098875 77127.39420833334 82516.29720833334 0.0 82963.27630555554 72101.06955555556 88280.098875 124 394.0 PD162835
1282 432.3317946326217 4.316011 78940.22016666667 109528.78990277776 114049.42425 78940.22016666667 116289.13345833334 114049.42425 112049.13583333332 100248.10041666668 78940.22016666667 112659.33394444446 106398.24586111112 114049.42425 52
170 434.2747028796368 0.6226562 2990.063 221544.24929166667 249830.775 2990.063 348949.36058333336 249830.775 180486.42125 135196.96604166666 2990.063 153284.77694444446 289803.72163888894 249830.775 71
125 435.0919957541928 0.6029419 0.0 714966.5372222223 729801.44625 0.0 427134.7858333333 729801.44625 404265.1624999999 1313499.663333333 0.0 332791.3561111111 1097141.7183333335 729801.44625 90 125.0 Guaijaverin
1307 436.3418800511245 4.4730725 12069.862116666663 35274.199708333326 43770.780625 12069.862116666663 29068.5935 43770.780625 46216.59450000001 30537.411125 12069.862116666663 40617.482 29930.917416666667 43770.780625 28
1249 436.3419381700056 3.8695605 939.8575833333332 10137.336913888888 11035.03985 939.8575833333332 9306.513570833336 11035.03985 17491.9721625 3613.5250083333335 939.8575833333332 13540.111766666669 6734.562061111111 11035.03985 -1
1271 436.341943959578 4.1947002 15014.3205 186982.0568611111 196626.09500000003 15014.3205 206267.8675 196626.09500000003 208418.33833333332 146259.96474999998 15014.3205 203419.185 170544.92872222222 196626.09500000003 2
388 437.193220758596 0.8275998 27559.58283333333 437301.6319444445 458619.9275 27559.58283333333 436962.5204166668 458619.9275 441654.9845833333 433287.3908333333 27559.58283333333 452148.1166666668 422455.1472222223 458619.9275 -1
432 437.3736212371396 0.89321953 0.0 28003.01145833333 3563.883625 0.0 30903.98958333333 3563.883625 21913.026041666668 31192.01875 0.0 21967.830694444445 34038.19222222222 3563.883625 -1
403 438.1553061934431 0.8483376 0.0 2624.8611111111118 0.0 0.0 0.0 0.0 0.0 7874.583333333333 0.0 5249.722222222223 0.0 0.0 -1
338 438.2616824237359 0.7476965 0.0 15744.797784722225 0.0 0.0 986.0929166666668 0.0 46248.3004375 0.0 0.0 31489.595569444453 0.0 0.0 -1
233 439.2299767736413 0.6667145 0.0 23411.08220833333 10375.466625 0.0 56033.09720833334 10375.466625 14200.149416666667 0.0 0.0 5743.606500000001 41078.557916666665 10375.466625 -1
884 439.4257063268573 1.6788541 0.0 38670.98063888889 18002.587625 0.0 0.0 18002.587625 116012.94191666668 0.0 0.0 76634.44722222222 707.5140555555556 18002.587625 9
169 440.265223231546 0.61985546 0.0 141244.43443055556 162291.44675 0.0 98484.65520833334 162291.44675 81986.48700000001 243262.1610833333 0.0 3415.046083333333 279073.82277777774 162291.44675 35
604 440.3578596808963 1.1177006 0.0 1846.3040291666669 0.0 0.0 0.0 0.0 557.54885 4981.363237500001 0.0 3199.620630555556 492.9874277777778 0.0 19
1030 441.2822479748163 2.2713213 0.0 42287.453019444445 28616.206375 0.0 76736.06345833333 28616.206375 50126.29559999999 0.0 0.0 19789.83752777778 64785.06851111111 28616.206375 -1
1025 441.282258059086 2.176082 0.0 35767.6864375 19488.7054625 0.0 75720.34460416668 19488.7054625 31582.71470833333 0.0 0.0 12292.105763888889 59243.26711111111 19488.7054625 -1
1627 441.2972887208082 8.422298 1202517.3916666666 249038.9811805556 232800.89375 1202517.3916666666 228235.761875 232800.89375 264096.51958333334 254784.66208333336 1202517.3916666666 233813.95166666663 264264.0106944444 232800.89375 -1
1057 441.32097356119255 2.3593974 84690.77 125343.809 127457.55725 84690.77 132446.17233333332 127457.55725 129825.889625 113759.36504166666 84690.77 129530.1462777778 121157.47172222222 127457.55725 -1
1328 441.3334755809392 4.7495747 0.0 1345.877638888889 0.0 0.0 0.0 0.0 4037.632916666667 0.0 0.0 2691.755277777778 0.0 0.0 -1
713 441.4049001265124 1.3116462 0.0 6021.437083333333 0.0 0.0 0.0 0.0 18064.31125 0.0 0.0 12042.874166666666 0.0 0.0 -1
1044 441.44135026303536 2.2994735 0.0 22651.618541666667 1198.7297375 0.0 0.0 1198.7297375 67954.85562500001 0.0 0.0 44837.36805555556 465.8690277777778 1198.7297375 -1
988 441.4413803936741 2.0312924 0.0 3674.186388888889 0.0 0.0 0.0 0.0 11022.559166666666 0.0 0.0 7348.372777777778 0.0 0.0 -1
850 441.4417110338603 1.6300507 0.0 14434.82222222222 0.0 0.0 0.0 0.0 43304.46666666667 0.0 0.0 28869.64444444444 0.0 0.0 -1
518 442.3160940117872 0.95976037 0.0 75388.64433333333 66607.55124999999 0.0 93085.18779166669 66607.55124999999 133080.74520833333 0.0 0.0 62270.464527777774 88506.8241388889 66607.55124999999 144
569 444.3082732212685 1.0611962 6897.4435 43270.77901388888 41908.833750000005 6897.4435 26582.967125 41908.833750000005 32696.244875 70533.12504166667 6897.4435 55937.01880555556 30604.53922222222 41908.833750000005 26
962 444.3470798075227 1.917939 0.0 2249.3694444444445 0.0 0.0 0.0 0.0 6748.108333333334 0.0 0.0 0.0 4498.738888888889 0.0 -1
1652 444.4197272688231 8.509534 0.0 112638.02572222224 126846.22875 0.0 179317.39662500002 126846.22875 156910.63304166668 1686.0475 0.0 59956.443666666666 165319.60777777777 126846.22875 4
905 445.19268666810177 1.694224 18206.08333333333 79037.89140277778 70508.77549999999 18206.08333333333 39707.709916666674 70508.77549999999 62784.42970833333 134621.53458333333 18206.08333333333 96321.7009722222 61754.08183333333 70508.77549999999 -1
115 445.2119627640293 0.60226125 16576.326666666668 6536180.881944444 6639578.9375 16576.326666666668 6642035.875 6639578.9375 6337288.041666667 6629218.729166667 16576.326666666668 6597306.430555556 6475055.333333333 6639578.9375 35
1418 445.36736929841646 5.9456553 0.0 205351.62715972224 194668.08875 0.0 117129.91583333332 194668.08875 93113.22522916668 405811.74041666667 0.0 201277.82443055557 209425.42988888887 194668.08875 33
1490 445.3673767318813 7.0251822 0.0 89062.31357916666 80443.070125 0.0 32326.977129166666 80443.070125 28766.768941666665 206093.19466666668 0.0 89347.4782611111 88777.14889722223 80443.070125 33
1694 445.3673847361453 8.625282 0.0 147781.16740277776 158981.010625 0.0 109569.78091666668 158981.010625 43174.010875 290599.7104166667 0.0 139008.50527777776 156553.82952777777 158981.010625 33
1505 445.3674186090725 7.23049 0.0 24457.634076388887 7799.3261625 0.0 979.0962041666668 7799.3261625 5892.229691666667 66501.57633333333 0.0 29054.372333333336 19860.89581944445 7799.3261625 33
1115 445.39957656831217 2.7217693 0.0 19130.541791666667 8827.421012499999 0.0 0.0 8827.421012499999 57391.625375 0.0 0.0 37921.698888888895 339.38469444444445 8827.421012499999 9
1190 445.3996371626201 3.047652 0.0 11055.224027777778 1905.0037625 0.0 0.0 1905.0037625 33165.67208333333 0.0 0.0 22110.44805555556 0.0 1905.0037625 9
665 445.43637634759546 1.2200401 0.0 3272.96825 0.0 0.0 0.0 0.0 9818.90475 0.0 0.0 6545.9365 0.0 0.0 -1
1690 447.3465784243251 8.636948 222164.44000000003 323667.8907638889 264442.315 222164.44000000003 285610.61 264442.315 270735.87520833337 414657.1870833333 222164.44000000003 317731.19444444444 329604.58708333335 264442.315 2 1690.0 Spectral Match to Diisodecyl phthalate from NIST14
648 448.2903189907428 1.1891031 3419.892 44550.93958333334 44451.722625 3419.892 58244.86633333333 44451.722625 56773.30974999999 18634.642666666667 3419.892 52018.63658888888 37083.24257777779 44451.722625 30
102 449.1075068658005 0.59526277 0.0 356852.2254777777 360527.11125 0.0 283149.90455833334 360527.11125 292756.40645833337 494650.36541666667 0.0 97188.9865111111 616515.4644444444 360527.11125 90 102.0 Trifolin
1303 449.283938507982 4.4663005 24629.037666666667 77879.5200375 87711.01999999999 24629.037666666667 71605.81775 87711.01999999999 84708.24575000002 77324.49661249999 24629.037666666667 82247.14604722224 73511.89402777777 87711.01999999999 -1
150 450.269606705966 0.61406267 6142.224249999999 172459.8416319444 193369.57375 6142.224249999999 309957.756125 193369.57375 92196.35372916669 115225.41504166668 6142.224249999999 131129.3903888889 213790.292875 193369.57375 71
1479 451.3568482815304 6.861129 0.0 81409.81263888889 82251.752625 0.0 105002.57325 82251.752625 63619.16225 75607.70241666667 0.0 76691.03352777778 86128.59175 82251.752625 72
899 452.2945863043674 1.688387 48819.68166666666 161505.97958333333 153879.250625 48819.68166666666 85515.77291666665 153879.250625 140286.81125 258715.35458333333 48819.68166666666 214001.73972222224 109010.21944444445 153879.250625 -1
324 453.1672319513197 0.7654208 77250.71666666666 3433748.3291666666 4018544.3875 77250.71666666666 3546928.2208333337 4018544.3875 3366189.333333333 3388127.4333333336 77250.71666666666 3483421.8666666667 3384074.7916666665 4018544.3875 -1
885 453.44126726001616 1.6757526 0.0 46020.856875000005 23607.9 0.0 0.0 23607.9 138062.57062500002 0.0 0.0 91236.49444444444 805.2193055555556 23607.9 9
942 454.29257806332015 1.8190308 0.0 383711.5680555556 396394.0675 0.0 402249.15791666665 396394.0675 338874.57625 410010.97 0.0 468365.67 299057.4661111111 396394.0675 -1 942.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
1630 455.31287838116106 8.436832 545070.2083333334 96198.90948611112 100682.888375 545070.2083333334 97655.55341666663 100682.888375 101441.28291666666 89499.892125 545070.2083333334 85924.45769444443 106473.36127777776 100682.888375 -1
1581 455.3128815785054 8.219708 198587.9033333333 173854.81894444447 124877.93675 198587.9033333333 177248.99500000002 124877.93675 158193.32033333334 186122.1415 198587.9033333333 166694.20358333332 181015.43430555557 124877.93675 -1
712 455.42050219970434 1.3115213 0.0 8544.731805555555 0.0 0.0 0.0 0.0 25634.195416666666 0.0 0.0 17089.46361111111 0.0 0.0 9
1045 455.4568472623175 2.3007858 0.0 24059.77563888889 0.0 0.0 0.0 0.0 72179.32691666667 0.0 0.0 47796.62777777778 322.9235 0.0 -1
989 455.4569185605635 2.0312924 0.0 5520.212222222222 0.0 0.0 0.0 0.0 16560.63666666667 0.0 0.0 11040.424444444445 0.0 0.0 9
759 457.28046661285794 1.380369 0.0 39005.518701388886 39948.8185 0.0 25423.9005 39948.8185 29076.424791666668 62516.230812500005 0.0 44393.83226388888 33617.20513888889 39948.8185 78
621 457.4363280864905 1.1519587 0.0 11845.788888888888 0.0 0.0 0.0 0.0 35537.36666666666 0.0 0.0 23691.577777777777 0.0 0.0 -1
705 458.311001277067 1.3068516 0.0 168135.44898194444 178177.875 0.0 296120.3529166667 178177.875 183845.091 24440.903029166668 0.0 122703.11160277778 213567.78636111115 178177.875 123
436 459.3555879108967 0.8988142 0.0 15389.152944444442 1036.424125 0.0 17813.188333333335 1036.424125 10975.4205 17378.850000000002 0.0 12543.379777777776 18234.926111111112 1036.424125 -1
1130 459.41535709024953 2.7247877 0.0 19999.457597222223 8466.833062500002 0.0 0.0 8466.833062500002 59998.37279166668 0.0 0.0 39734.65555555556 264.2596388888889 8466.833062500002 9
1267 459.415449017829 4.115876 0.0 5085.807708333334 0.0 0.0 0.0 0.0 15257.423125 0.0 0.0 10171.615416666667 0.0 0.0 -1
1191 459.41548037793615 3.0485032 0.0 12201.22097222222 2174.19495 0.0 0.0 2174.19495 36603.66291666666 0.0 0.0 24402.441944444443 0.0 2174.19495 9
1315 459.4154892182695 4.5088778 0.0 5839.660138888889 0.0 0.0 0.0 0.0 17518.98041666667 0.0 0.0 11679.32027777778 0.0 0.0 113
333 460.2690864150051 0.77058285 263319.4353333334 1717869.296388889 1881258.275 263319.4353333334 1618035.46 1881258.275 1652041.0958333334 1883531.3333333333 263319.4353333334 1794895.6611111113 1640842.9316666666 1881258.275 124 333.0 emorfazone
1409 460.3630125122734 5.7971067 861576.8416666667 1128428.2484722224 1168758.4575 861576.8416666667 1180870.62875 1168758.4575 1162672.95625 1041741.1604166668 861576.8416666667 1158333.7844444446 1098522.7125 1168758.4575 52
120 461.2068258153698 0.60325366 18542.664 8946402.756944444 8922151.0 18542.664 9204877.104166666 8922151.0 8799079.229166666 8835251.9375 18542.664 8920194.819444444 8972610.694444444 8922151.0 35
1438 462.4302280806671 6.249032 0.0 18257.40461388889 6690.990925 0.0 19865.030091666667 6690.990925 34907.18375 0.0 0.0 18808.980541666664 17705.828686111112 6690.990925 -1
717 463.2663289237901 1.3186183 0.0 102639.1310986111 105456.498125 0.0 189246.77791666667 105456.498125 111908.98398333334 6761.631395833334 0.0 70472.89015555555 134805.37204166665 105456.498125 -1
1608 464.3732736657617 8.384289 707619.25 1159753.5836111112 1190747.25875 707619.25 1120522.2170833333 1190747.25875 990317.8045833334 1368420.7291666667 707619.25 1361541.1369444446 957966.0302777776 1190747.25875 2
1631 464.3732752689799 8.485548 1256854.1566666667 2343240.47125 2404117.2075 1256854.1566666667 2330182.8458333337 2404117.2075 2523508.430833333 2176030.137083333 1256854.1566666667 2072555.038888889 2613925.9036111115 2404117.2075 2
117 465.1025896692828 0.59911424 0.0 2185775.935973611 2257401.5375 0.0 1169118.2614416666 2257401.5375 1118447.8298125 4269761.716666667 0.0 1357417.4191694444 3014134.452777778 2257401.5375 90 117.0 Hyperoside
1406 465.3185130852266 5.7939954 240865.82175 338547.2134722222 344551.83625 240865.82175 355583.18125 344551.83625 344495.5566666667 315562.9025 240865.82175 348338.0480555556 328756.37888888887 344551.83625 -1
364 465.3474688286935 0.80339044 0.0 240936.8351388889 258015.71750000003 0.0 326471.44416666665 258015.71750000003 396339.06125 0.0 0.0 283380.0955555556 198493.57472222223 258015.71750000003 -1
1436 467.3857726081295 6.2423387 0.0 62399.08599583334 56024.79975 0.0 78730.75991666666 56024.79975 108466.49807083332 0.0 0.0 62252.63174999999 62545.54024166667 56024.79975 -1
1481 469.3650128301606 6.9371514 0.0 1177476.27625 1194322.575 0.0 1278687.1045833332 1194322.575 1170888.8033333332 1082852.9208333334 0.0 1425245.0111111111 929707.541388889 1194322.575 -1
721 469.4362609560216 1.3200619 0.0 9981.060972222222 0.0 0.0 0.0 0.0 29943.18291666667 0.0 0.0 19962.121944444443 0.0 0.0 9
622 471.4519795398128 1.1519587 0.0 12164.45 0.0 0.0 0.0 0.0 36493.35 0.0 0.0 24328.9 0.0 0.0 9
573 472.33946085288176 1.0624804 0.0 9894.559955555556 4642.486625 0.0 4493.137029166666 4642.486625 5552.549791666665 19637.993045833337 0.0 13629.136569444448 6159.983341666667 4642.486625 -1
1192 473.4310286107592 3.0435872 0.0 15018.37361111111 6746.4224875 0.0 0.0 6746.4224875 45055.12083333333 0.0 0.0 30036.74722222222 0.0 6746.4224875 -1
1131 473.43116010792926 2.7247527 0.0 25592.432013888887 20404.113 0.0 0.0 20404.113 76777.29604166666 0.0 0.0 50764.42388888889 420.4401388888889 20404.113 -1
806 474.3424126734484 1.5141935 83059.96999999999 112014.47522222222 115454.59875 83059.96999999999 119142.98145833332 115454.59875 114786.11183333334 102114.332375 83059.96999999999 114408.52255555557 109620.4278888889 115454.59875 52
609 476.2770365253536 1.1288167 0.0 40438.70559305555 39902.06225 0.0 32876.720250000006 39902.06225 29358.539154166665 59080.857375 0.0 54370.328194444446 26507.082991666663 39902.06225 -1
953 476.35807950214144 1.8885138 59770.30133333333 79052.65011111111 83134.84675 59770.30133333333 84577.62225 83134.84675 80939.09874999999 71641.22933333334 59770.30133333333 81793.9521388889 76311.34808333333 83134.84675 83
174 477.201820898652 0.6268895 2185.676833333333 3324415.9444444445 3350961.4625 2185.676833333333 3474200.3833333333 3350961.4625 2993762.875 3505284.5750000007 2185.676833333333 4010171.038888889 2638660.85 3350961.4625 35
771 478.29255240478585 1.4113873 0.0 57970.81296527778 58433.537125 0.0 55095.15625 58433.537125 48504.6999375 70312.58270833333 0.0 59851.853194444455 56089.77273611111 58433.537125 84
1610 478.3889081513284 8.3828745 281321.1533333333 436152.6041666667 439489.7875 281321.1533333333 419953.32583333337 439489.7875 414485.04625 474019.4404166667 281321.1533333333 484766.8699999999 387538.3383333333 439489.7875 2
1658 478.3889192109201 8.527857 276694.3733333333 810204.0677777778 1209048.12375 276694.3733333333 757793.3033333333 1209048.12375 686186.4595833333 986632.4404166668 276694.3733333333 677568.3999999999 942839.7355555556 1209048.12375 2
750 479.2621760169533 1.3761955 0.0 21146.629145833333 25433.17475 0.0 15607.190504166669 25433.17475 17938.396833333332 29894.300100000004 0.0 22481.563250000003 19811.695041666662 25433.17475 -1
805 479.2977119736025 1.5137705 39119.635 75139.36309722223 79562.88375000001 39119.635 82548.70983333333 79562.88375000001 80670.524125 62198.85533333334 39119.635 79816.95930555555 70461.76688888887 79562.88375000001 -1
1325 479.3730650103633 4.6452427 0.0 53168.18381527778 63173.525375 0.0 63091.96572916667 63173.525375 36726.5897375 59685.99597916667 0.0 44947.69801944445 61388.66961111112 63173.525375 -1
1407 481.2924328635062 5.7935843 105881.21666666667 142902.59055555554 141979.04375 105881.21666666667 148392.96525 141979.04375 148484.11125 131830.69516666667 105881.21666666667 147537.00358333334 138268.17752777776 141979.04375 -1
957 481.3133582790352 1.8931392 92477.35416666669 191322.96708333332 200754.1275 92477.35416666669 216032.64875 200754.1275 207247.58041666663 150688.67208333334 92477.35416666669 199593.2802777778 183052.6538888889 200754.1275 -1
1155 482.3239952649544 2.8593574 0.0 28686.92919861111 28188.910875 0.0 35417.4902625 28188.910875 20947.417041666668 29695.88029166666 0.0 38972.76625 18401.09214722222 28188.910875 -1
1754 484.4511513623351 8.817502 0.0 116276.10105555555 130623.54225 0.0 183337.41666666663 130623.54225 159933.8089583333 5557.077541666667 0.0 145266.93405555552 87285.26805555556 130623.54225 4
796 485.2885542499615 1.4930147 3434.697833333333 107539.47613888887 113367.463625 3434.697833333333 126853.47 113367.463625 108820.765625 86944.19279166668 3434.697833333333 110226.25438888888 104852.69788888888 113367.463625 14
1417 485.3598895051375 5.944975 0.0 147015.2271 160748.38874999998 0.0 81556.31629166666 160748.38874999998 68193.02500833334 291296.34 0.0 138298.81995000003 155731.63425 160748.38874999998 -1
1447 485.3599182561316 6.386744 0.0 53919.492069444444 44315.16162499999 0.0 78470.52645833333 44315.16162499999 79107.28905416669 4180.660695833333 0.0 63951.05997777778 43887.92416111111 44315.16162499999 -1
968 485.35998712357593 1.9480443 0.0 31346.224384722223 37869.906 0.0 30707.4408625 37869.906 48664.767375 14666.464916666666 0.0 41117.84586111111 21574.602908333334 37869.906 -1
1261 486.34324232379214 3.951806 969.5423333333332 14854.0615625 13664.86325 969.5423333333332 21916.4556 13664.86325 12495.3394 10150.3896875 969.5423333333332 7779.214694444444 21928.90843055556 13664.86325 78
574 486.3552943430477 1.0639373 5685.296833333334 33212.59222222222 32308.6785 5685.296833333334 20576.55245833333 32308.6785 25103.86258333333 53957.361625 5685.296833333334 42831.27769444444 23593.90675 32308.6785 -1
1193 487.4466514798551 3.0412214 0.0 11508.562083333332 2293.8953375 0.0 0.0 2293.8953375 34525.68625 0.0 0.0 23017.124166666665 0.0 2293.8953375 9
1103 487.4466701088759 2.7185068 0.0 20550.821188888887 8521.5302375 0.0 0.0 8521.5302375 61652.463566666665 0.0 0.0 40947.775 153.86737777777776 8521.5302375 9
326 488.3002764505523 0.7671731 18355.08783333333 155281.22022222224 173651.28875 18355.08783333333 145566.56375 173651.28875 149531.83854166666 170745.258375 18355.08783333333 160340.52961111107 150221.91083333333 173651.28875 -1
1408 488.3943805167072 5.7955666 317368.5941666667 507081.1230555556 514666.4875000001 317368.5941666667 533206.2937500001 514666.4875000001 526043.445 461993.6304166666 317368.5941666667 521934.0216666668 492228.2244444445 514666.4875000001 -1
1633 492.4045254837062 8.511338 214134.54 274238.6526388889 283013.0875 214134.54 251270.4658333333 283013.0875 292004.26916666667 279441.2229166667 214134.54 287140.13277777773 261337.1725 283013.0875 2
1118 492.40452796780806 2.7236195 65743.08666666667 327644.0063888889 343755.36625 65743.08666666667 377146.6420833333 343755.36625 348757.33125 257028.0458333333 65743.08666666667 305950.6541666666 349337.3586111111 343755.36625 15
1482 492.44089011663607 6.937163 0.0 93046.42791666668 95505.136875 0.0 100237.94133333334 95505.136875 89478.79854166666 89422.54387500002 0.0 127627.8385277778 58465.01730555555 95505.136875 2
1083 494.32396568060864 2.519556 0.0 51981.34350138889 60141.50975 0.0 62407.2861875 60141.50975 40715.12198333333 52821.62233333334 0.0 78070.15227777777 25892.534725 60141.50975 84
822 496.3395910712584 1.5671179 0.0 141037.5164861111 148190.39625 0.0 167943.20833333334 148190.39625 148924.65312499998 106244.688 0.0 136179.6869166667 145895.34605555556 148190.39625 29 822.0 PC(0:0/16:0); [M+H]+ C24H51N1O7P1
912 496.33959383553713 1.7092425 0.0 2457025.009722222 2541728.025 0.0 2485415.3000000003 2541728.025 2204915.6083333334 2680744.1208333336 0.0 2491115.677777778 2422934.341666667 2541728.025 29 912.0 Spectral Match to Lyso-PC(16:0) from NIST14
571 500.3708342176308 1.062463 8686.433333333332 50829.30786111111 49052.497375 8686.433333333332 31694.208625 49052.497375 40933.54220833333 79860.17274999998 8686.433333333332 65394.02288888889 36264.59283333333 49052.497375 9
1063 501.3420378371434 2.361709 135081.84983333334 189739.19708333333 191764.85125 135081.84983333334 203622.3179166667 191764.85125 194392.36166666663 171202.91166666665 135081.84983333334 195657.92138888885 183820.4727777778 191764.85125 83
798 502.31615725172935 1.5068653 33915.82238333334 222048.9061111111 232947.83625 33915.82238333334 219915.2269166667 232947.83625 187518.38016666667 258713.11125 33915.82238333334 248743.13 195354.68222222224 232947.83625 14
328 502.3161588030674 0.7675254 20245.574666666667 165968.73904166665 188046.1625 20245.574666666667 158176.99583333332 188046.1625 156961.34545833332 182767.87583333332 20245.574666666667 175342.03516666667 156595.44291666668 188046.1625 -1
582 502.3162776263948 1.0861858 0.0 8911.218888888889 0.0 0.0 0.0 0.0 26733.656666666662 0.0 0.0 17822.437777777777 0.0 0.0 14
753 502.33806127571313 1.3784337 0.0 45431.93480833334 47736.67375 0.0 29829.87929166667 47736.67375 37341.94841666667 69123.97671666667 0.0 52160.73233888888 38703.13727777779 47736.67375 78
807 502.3736044615407 1.5120584 75199.15716666667 110811.05954166668 117513.6925 75199.15716666667 118018.651625 117513.6925 112735.82083333332 101678.70616666669 75199.15716666667 113389.25174999998 108232.86733333331 117513.6925 14
955 504.3893383351429 1.8901297 51561.78366666666 78339.32805555555 83861.827625 51561.78366666666 83575.62054166668 83861.827625 83899.43933333333 67542.92429166667 51561.78366666666 82084.6951111111 74593.96099999998 83861.827625 -1
1309 504.4408522961703 4.4662046 0.0 15914.618222222223 2973.3492875 0.0 8791.527841666668 2973.3492875 38952.326825 0.0 0.0 2032.4092444444443 29796.8272 2973.3492875 -1
800 507.2714131659348 1.5083566 3984.6711 87113.05845833333 96300.962875 3984.6711 90000.63145833334 96300.962875 80878.46170833334 90460.08220833332 3984.6711 98992.76344444446 75233.35347222221 96300.962875 -1
1429 508.4361389949316 6.1449966 0.0 23552.968605555558 22315.589125 0.0 16324.6383375 22315.589125 13666.317908333333 40667.94957083333 0.0 8352.330044444445 38753.60716666667 22315.589125 -1
1022 510.3550992206484 2.1222816 0.0 44252.57033333333 47193.63987499999 0.0 46002.64054166668 47193.63987499999 29994.284291666667 56760.786166666665 0.0 47794.67430555556 40710.46636111111 47193.63987499999 29 1022.0 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14
1314 510.3553229405576 4.5074944 0.0 48707.08916805555 47512.6425 0.0 70190.70116666667 47512.6425 29198.76078333333 46731.80555416667 0.0 57936.342383333336 39477.83595277778 47512.6425 -1
1004 510.3638843386372 2.0515084 0.0 52227.80224722222 51871.698125 0.0 72186.38133333334 51871.698125 83352.38533333334 1144.640075 0.0 43790.22978611112 60665.37470833332 51871.698125 1
998 515.3188725909307 2.0461185 0.0 140887.03425694443 133193.25874999998 0.0 206820.729625 133193.25874999998 200315.69404166663 15524.679104166667 0.0 104880.9152138889 176893.1533 133193.25874999998 -1
528 516.3084230588669 0.99672496 0.0 32363.245595833338 37924.819625 0.0 51948.58171666667 37924.819625 38294.817875 6846.337195833334 0.0 53744.36021388889 10982.130977777775 37924.819625 29
1210 516.3894245701276 3.3269901 0.0 72910.77718055557 81638.8675 0.0 89795.15462500001 81638.8675 68420.44383333332 60516.73308333333 0.0 102719.48083333332 43102.07352777777 81638.8675 4
914 518.3215497108845 1.7102878 0.0 173962.247 181239.7975 0.0 189984.59333333332 181239.7975 158852.1125 173050.03516666667 0.0 171321.33525 176603.15875000003 181239.7975 -1 914.0 Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14
578 518.3240739746133 1.0783693 0.0 453355.9027777778 471869.78875 0.0 463833.2750000001 471869.78875 364246.61541666667 531987.8179166666 0.0 494637.3794444445 412074.4261111111 471869.78875 29 578.0 PC(18:3/0:0); [M+H]+ C26H49N1O7P1
1065 518.3687940190272 2.3616295 11515573.083333334 14647833.722222222 15106268.0 11515573.083333334 15366935.333333334 15106268.0 15050358.0 13526207.833333334 11515573.083333334 15026035.611111112 14269631.833333334 15106268.0 83
727 520.3397222574341 1.3375094 0.0 403519.32652777777 415643.16 0.0 395205.5275 415643.16 336669.32125 478683.13083333336 0.0 340325.6211111111 466713.0319444444 415643.16 29 727.0 PC(18:2/0:0); [M+H]+ C26H51N1O7P1
1286 520.4359138334294 4.3262744 87497.31166666666 495401.4618055556 530204.31625 87497.31166666666 579502.45125 530204.31625 523390.3941666667 383311.54 87497.31166666666 467452.9933333334 523349.9302777778 530204.31625 15
1060 521.37744429198 2.360825 72726.02833333334 104738.2475 106649.1055 72726.02833333334 108912.894375 106649.1055 109521.54758333332 95780.30054166664 72726.02833333334 109483.64594444443 99992.84905555556 106649.1055 -1
934 522.3552785774489 1.7887571 0.0 296489.16534722224 306819.505 0.0 325890.58958333335 306819.505 353275.42083333334 210301.485625 0.0 249259.06625000003 343719.26444444444 306819.505 29 934.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
878 522.3552944076488 1.6526587 0.0 84654.82961111111 84752.24075 0.0 65770.15541666666 84752.24075 57470.201250000006 130724.13216666666 0.0 71010.85152777778 98298.80769444443 84752.24075 29 878.0 Massbank:PR310845 LPC 18:1
1834 522.5970420824766 9.216385 220867.85 224793.85770833332 243210.33625 220867.85 232662.18833333327 243210.33625 206031.6702083333 235687.71458333332 220867.85 236678.72166666668 212908.99375 243210.33625 -1
801 523.2455628393224 1.5074593 2718.18755 35943.00975833333 37989.469375 2718.18755 35160.9905 37989.469375 29238.271525 43429.76725 2718.18755 40931.86738888889 30954.15212777777 37989.469375 -1
1058 523.3239196145004 2.360094 4472145.033333333 6138161.131944444 6261840.0625 4472145.033333333 6440562.583333333 6261840.0625 6312395.25 5661525.5625 4472145.033333333 6310389.430555556 5965932.833333333 6261840.0625 -1
832 524.3428188287334 1.5836265 0.0 44536.70109722223 43141.837750000006 0.0 83809.68404166667 43141.837750000006 49800.41925 0.0 0.0 27326.76805555556 61746.6341388889 43141.837750000006 1
1100 524.3709794001628 2.6671 0.0 310219.2675 323094.60250000004 0.0 333925.4629166667 323094.60250000004 269679.16875 327053.17083333334 0.0 325935.01138888893 294503.52361111104 323094.60250000004 29 1100.0 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
1164 528.325847160416 2.9341571 0.0 3286.100961111111 0.0 0.0 0.0 0.0 1438.2829875 8420.019895833333 0.0 6572.201922222222 0.0 0.0 -1
1140 528.3261692195963 2.7761798 0.0 3911.709376388888 0.0 0.0 0.0 0.0 1217.9484166666666 10517.1797125 0.0 7823.418752777778 0.0 0.0 -1
799 530.3475323207031 1.5075336 43481.710450000006 260105.8988333333 268644.53125 43481.710450000006 252352.87708333333 268644.53125 220020.92191666667 307943.8975 43481.710450000006 294505.2415555555 225706.55611111116 268644.53125 14
583 530.3480059376013 1.0861858 0.0 8335.829444444444 0.0 0.0 0.0 0.0 25007.48833333333 0.0 0.0 16671.658888888887 0.0 0.0 14
763 530.3698301432878 1.3713746 0.0 2117.502347222222 0.0 0.0 0.0 0.0 532.840375 5819.666666666667 0.0 3879.777777777778 355.2269166666667 0.0 91
118 531.1648522473972 0.6030475 0.0 556252.16125 580075.2425 0.0 575062.3895833334 580075.2425 492564.2054166666 601129.8887499999 0.0 403458.14805555553 709046.1744444445 580075.2425 49
1000 531.2927698651949 2.0438538 0.0 17426.864265277778 13402.361 0.0 26786.010816666665 13402.361 25494.58197916667 0.0 0.0 9278.362583333334 25575.365947222224 13402.361 -1
661 532.3480232597434 1.2205317 0.0 428487.7702777778 453047.405 0.0 526257.97375 453047.405 448680.3325 310525.0045833333 0.0 482605.4616666666 374370.0788888888 453047.405 4 661.0 NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-
1061 532.3842032409017 2.361416 63452.41 96789.81133333332 97529.786375 63452.41 101503.41333333332 97529.786375 99241.06833333334 89624.95233333333 63452.41 101122.61894444445 92457.0037222222 97529.786375 -1
1094 535.2701858094777 2.6183197 0.0 400182.7367055556 432744.47875 0.0 678528.31625 432744.47875 516150.15666666673 5869.7372 0.0 181696.1392444445 618669.3341666667 432744.47875 -1 1094.0 Pyropheophorbide a
1642 536.1652466281479 8.5045 703614.61 632015.8048611111 566498.6912499999 703614.61 634002.5075 566498.6912499999 615239.5304166666 646805.3766666666 703614.61 620448.6938888889 643582.9158333333 566498.6912499999 3 1642.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie
1054 536.3709573152435 2.3526623 0.0 594066.685 610526.0825 0.0 653496.44875 610526.0825 483076.4320833334 645627.1741666667 0.0 644709.71 543423.66 610526.0825 29 1054.0 1-(9Z-nonadecenoyl)-glycero-3-phosphocholine
655 537.30322826361 1.2152251 0.0 362334.0808333333 370575.4375 0.0 460758.0325 370575.4375 384240.22041666665 242003.9895833333 0.0 412725.4541666667 311942.7075000001 370575.4375 -1
1053 537.3744422517035 2.3514025 0.0 161703.04705555557 175669.0275 0.0 179519.6379166667 175669.0275 127862.19541666668 177727.30783333335 0.0 176415.43944444443 146990.65466666667 175669.0275 29
1933 537.5352104093394 9.698817 0.0 285873.2275 298182.635 0.0 281712.87 298182.635 278694.62875 297212.18375 0.0 253015.42388888888 318731.0311111112 298182.635 69
1934 538.5385720370031 9.699064 0.0 83842.71930555555 88823.739 0.0 82104.20104166667 88823.739 80079.85583333333 89344.10104166665 0.0 69862.10452777779 97823.33408333334 88823.739 69
1066 539.2979346197517 2.3616445 1345484.28 1671575.915277778 1690790.975 1345484.28 1737894.2749999997 1690790.975 1668919.004166667 1607914.4666666668 1345484.28 1691452.8805555552 1651698.95 1690790.975 -1
747 544.385050712018 1.3790997 0.0 6530.134048611111 1474.06855 0.0 1752.7898291666668 1474.06855 4111.671283333333 13725.94103333333 0.0 9060.865397222222 3999.402700000001 1474.06855 91
1064 546.399860743763 2.361447 6581854.823333333 9435687.854166666 9622337.0 6581854.823333333 9958990.958333334 9622337.0 9758329.6875 8589742.916666666 6581854.823333333 9623869.125 9247506.583333334 9622337.0 -1
103 547.1597376745777 0.5998317 0.0 815340.5363888888 849192.88 0.0 794846.5204166668 849192.88 693050.7300000001 958124.35875 0.0 596061.596388889 1034619.4763888888 849192.88 49
1437 547.5196805037881 6.248852 0.0 10884.762777777776 0.0 0.0 0.0 0.0 32654.28833333333 0.0 0.0 21769.525555555552 0.0 0.0 -1
784 548.3005215376375 1.4469391 0.0 75671.47102777779 84573.03125 0.0 71291.565 84573.03125 67886.76408333333 87836.08399999999 0.0 77212.86658333334 74130.07547222222 84573.03125 124
1742 549.4876207252497 8.809492 0.0 172237.93779166666 176317.475 0.0 151632.69329166666 176317.475 154435.71175000002 210645.40833333333 0.0 214325.7830833333 130150.0925 176317.475 5 1742.0 AEG(o-14:1/18:2)
1962 550.6282994260954 9.866643 578440.1000000001 587826.5834722223 602280.41625 578440.1000000001 593423.3941666667 602280.41625 608525.31375 561531.0425 578440.1000000001 591388.0502777777 584265.1166666667 602280.41625 -1
1221 551.4246198440787 3.464882 0.0 683010.3481388888 717764.6475 0.0 873331.0220833333 717764.6475 498432.7123333334 677267.3099999999 0.0 853526.1977777778 512494.4985000001 717764.6475 8
2062 551.5028039963603 10.326887 0.0 31343.887881944447 28594.845750000004 0.0 24906.061625 28594.845750000004 31115.38916666667 38010.21285416667 0.0 30069.44481944445 32618.33094444444 28594.845750000004 24 2062.0 AEG(o-16:2/16:0)
1786 551.5031237283533 8.959597 0.0 161617.18127777777 159311.440625 0.0 195957.87791666665 159311.440625 122334.63483333332 166559.03108333334 0.0 164974.62469444444 158259.73786111112 159311.440625 24 1786.0 AEG(o-16:2/16:0)
1444 552.1963880780623 6.311649 0.0 6554.438447222222 560.025125 0.0 10016.842616666669 560.025125 9646.472725 0.0 0.0 2233.0595916666666 10875.817302777778 560.025125 3 1444.0 Contaminant vial septum ThermoFisher C5000-44B
1277 552.4022309536452 4.2630615 0.0 149364.41277777776 160151.58375 0.0 193578.261125 160151.58375 110063.38304166666 144451.59416666668 0.0 172321.355 126407.47055555556 160151.58375 29 1277.0 Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
1973 552.5137774218625 9.952247 0.0 102209.06290138888 114163.158625 0.0 165308.04066666667 114163.158625 133237.16241666666 8081.985620833334 0.0 116749.80933055557 87668.31647222224 114163.158625 4
676 553.2772903598807 1.2182277 0.0 32333.778433333333 33487.36962500001 0.0 49764.18254166667 33487.36962500001 33776.15391666667 13460.998841666667 0.0 38868.35408333333 25799.20278333333 33487.36962500001 -1
756 555.2929103570636 1.3774439 0.0 53504.85352083333 56037.098 0.0 80436.00812500001 56037.098 52982.77366666667 27095.77877083333 0.0 47171.20698611112 59838.50005555555 56037.098 56
584 555.3137237262459 1.0893953 21815.241833333333 86482.95645833334 94186.649875 21815.241833333333 106169.2645 94186.649875 106096.010375 47183.59450000001 21815.241833333333 94037.05502777777 78928.85788888889 94186.649875 -1
1940 555.5133795036719 9.725724 0.0 176891.21327777777 180233.65500000003 0.0 259776.6775 180233.65500000003 270896.9623333333 0.0 0.0 112028.90377777778 241753.52277777775 180233.65500000003 104
726 556.4724526215856 1.35515 0.0 5082.086047222222 759.978625 0.0 2342.1450458333334 759.978625 233.87192916666663 12670.241166666669 0.0 9839.740547222224 324.4315472222222 759.978625 9
2000 557.5288285735415 10.064852 0.0 26920.1775 10852.346 0.0 38108.51454166667 10852.346 42652.01795833334 0.0 0.0 2738.785388888889 51101.56961111111 10852.346 104
755 558.4005793690313 1.3798884 0.0 13827.335948611111 10187.318075 0.0 8037.312695833333 10187.318075 8943.372479166666 24501.32267083333 0.0 16673.403702777778 10981.268194444445 10187.318075 9
1015 559.2690436988244 2.1031327 0.0 5227.385527777778 0.0 0.0 141.26741666666666 0.0 15540.889166666668 0.0 0.0 10454.771055555557 0.0 0.0 110
1073 560.4156329976174 2.3633988 408842.4506666667 568962.3297222223 570962.55375 408842.4506666667 603226.92125 570962.55375 588647.4345833333 515012.6333333333 408842.4506666667 588790.6697222223 549133.9897222222 570962.55375 9
99 563.1545300247268 0.5962137 0.0 1427812.6138888886 1497685.475 0.0 1378203.7666666666 1497685.475 1190665.6316666666 1714568.4433333334 0.0 1148658.8027777777 1706966.425 1497685.475 49
1227 565.4937918813243 3.6049485 0.0 2829.3729444444443 0.0 0.0 0.0 0.0 8488.118833333332 0.0 0.0 5658.745888888889 0.0 0.0 9
2030 565.5664420591398 10.257057 0.0 279219.4906944444 301977.0875 0.0 267168.30916666664 301977.0875 267189.73125 303300.4316666667 0.0 252771.6825 305667.29888888885 301977.0875 69
1223 568.4272328281376 3.4674084 0.0 155297.81709722223 167790.33125000002 0.0 173656.35041666668 167790.33125000002 131987.37104166666 160249.72983333332 0.0 166874.06847222225 143721.5657222222 167790.33125000002 8
1207 568.4272446326569 3.2259603 0.0 46177.99210555555 48627.70825 0.0 32906.23169166667 48627.70825 26686.376708333333 78941.36791666667 0.0 54085.724638888896 38270.25957222223 48627.70825 8
1379 568.4272638482056 5.4349065 0.0 31405.48995138889 42041.122625 0.0 32662.06733333333 42041.122625 19585.806479166666 41968.59604166667 0.0 36537.98798611111 26272.99191666667 42041.122625 -1
1367 568.4273297944441 5.3259974 0.0 57844.33032638889 81098.138875 0.0 53735.10122916667 81098.138875 41139.452375 78658.437375 0.0 68131.28208333332 47557.37856944444 81098.138875 8
2050 568.5086818333215 10.29509 0.0 59080.7137361111 60549.62075 0.0 118971.11675 60549.62075 57234.46945833333 1036.555 0.0 48507.23086111112 69654.19661111111 60549.62075 4
1206 569.4324032893921 3.2264645 0.0 19288.586730555555 23388.6429125 0.0 11893.397470833334 23388.6429125 6822.695083333333 39149.6676375 0.0 25444.535780555558 13132.637680555556 23388.6429125 8
1222 569.4324448686144 3.4657035 0.0 85900.10622222222 88850.7995 0.0 102995.202 88850.7995 65328.70679166666 89376.409875 0.0 103440.1350277778 68360.07741666668 88850.7995 8
757 573.3033218127265 1.377747 0.0 87859.52068055555 96399.6795 0.0 126846.41691666668 96399.6795 86891.711875 49840.43325 0.0 78021.75947222223 97697.2818888889 96399.6795 56
1554 573.4875025306129 8.011118 0.0 199840.05025 207691.62375 0.0 141016.46858333334 207691.62375 125410.76383333336 333092.9183333333 0.0 223649.72727777777 176030.3732222222 207691.62375 -1 1554.0 AEG(o-18:4/16:1)
1605 573.4876511539231 8.362191 0.0 90526.72511111113 100579.857375 0.0 90912.24320833333 100579.857375 69603.92654166666 111064.00558333332 0.0 120896.23375 60157.21647222222 100579.857375 4
739 574.3255722913639 1.3457507 0.0 156099.0802722222 172732.65375 0.0 261730.6742083333 172732.65375 175048.12149999998 31518.44510833333 0.0 106821.77838888888 205376.38215555556 172732.65375 1
1067 574.431059995119 2.3618405 373971.9435 622394.6615277777 623753.4275 373971.9435 663364.9333333333 623753.4275 642572.6616666666 561246.3895833334 373971.9435 628179.1694444446 616610.153611111 623753.4275 9
2232 574.5555874623275 10.82816 0.0 65208.53476388889 60259.0835 0.0 112808.23508333332 60259.0835 82817.36920833333 0.0 0.0 44142.87102777777 86274.1985 60259.0835 5
1629 575.5031626460559 8.4746065 0.0 88056.65868055557 101956.036375 0.0 72951.92937499999 101956.036375 68528.28729166667 122689.75937499998 0.0 83222.08511111111 92891.23225000002 101956.036375 -1 1629.0 AEG(o-16:2/18:2)
1755 575.5032017461897 8.82457 0.0 251095.1437083333 268535.76125 0.0 268638.14208333334 268535.76125 268381.445125 216265.8439166667 0.0 314442.1061111111 187748.1813055556 268535.76125 4 1755.0 AEG(o-16:3/18:1)
854 576.3742470161877 1.6308779 55004.613333333335 73474.00524999999 76758.685375 55004.613333333335 76595.07383333333 76758.685375 75090.88995833334 68736.05195833334 55004.613333333335 76871.36988888889 70076.64061111111 76758.685375 52
83 579.1494299394383 0.5911876 0.0 1174745.6302777778 1198069.9375 0.0 1192580.7729166667 1198069.9375 950337.8470833332 1381318.2708333333 0.0 1219452.7991666666 1130038.461388889 1198069.9375 49
1273 579.5094581005596 4.1998787 0.0 3951.442777777778 0.0 0.0 0.0 0.0 11854.328333333331 0.0 0.0 7902.885555555556 0.0 0.0 9
937 579.5094734235686 1.8049997 0.0 6873.990694444445 0.0 0.0 0.0 0.0 20621.97208333333 0.0 0.0 13747.98138888889 0.0 0.0 9
2132 579.5339378494087 10.5888 38473.20066666666 142127.69531944446 154994.055 38473.20066666666 105281.26775 154994.055 140388.252 180713.56620833336 38473.20066666666 142433.1536111111 141822.23702777777 154994.055 24
92 580.1807363708168 0.5990275 0.0 241187.9722777778 239643.53000000003 0.0 211839.33125 239643.53000000003 195460.66475 316263.92083333334 0.0 188425.46205555557 293950.4825 239643.53000000003 -1
1012 581.2505320240313 2.0865424 0.0 2116.0798611111118 0.0 0.0 0.0 0.0 6348.239583333333 0.0 0.0 4232.159722222223 0.0 0.0 -1
1932 582.5929811683168 9.700273 0.0 74727.91999305555 80560.481625 0.0 74244.6630625 80560.481625 68261.07625 81678.02066666666 0.0 63005.52384722223 86450.3161388889 80560.481625 69
751 583.4144070634165 1.3708738 0.0 47092.21597222222 44149.24975 0.0 59121.82704166666 44149.24975 26774.03885833333 55380.78201666666 0.0 68802.26516666668 25382.166777777777 44149.24975 -1
794 583.4144341829412 1.4872946 0.0 62703.01710694443 47671.324875000006 0.0 72207.44272083334 47671.324875000006 25729.92657916667 90171.68202083332 0.0 88211.52402777778 37194.51018611111 47671.324875000006 -1
827 583.5044858791342 1.5716236 0.0 6944.580277777778 0.0 0.0 0.0 0.0 20833.740833333333 0.0 0.0 13889.160555555556 0.0 0.0 9
1449 585.4121913357124 6.4361734 0.0 139954.96466666667 131375.065375 0.0 136701.80045833334 131375.065375 134603.04395833332 148560.0495833333 0.0 166584.2646111111 113325.6647222222 131375.065375 -1
1202 585.4299390076611 3.1265304 0.0 24136.502354166667 21469.25725 0.0 8207.856733333332 21469.25725 878.1350124999999 63323.51531666666 0.0 27178.37935 21094.62535833333 21469.25725 8
1098 585.4299630939236 2.642977 0.0 14885.238454166663 10887.3624375 0.0 739.8280291666666 10887.3624375 0.0 43915.887333333325 0.0 15270.943630555554 14499.533277777777 10887.3624375 8
2068 586.54032256309 10.347779 25964.541666666668 188660.61394444449 217767.81625 25964.541666666668 173526.54916666666 217767.81625 168404.0905833333 224051.2020833333 25964.541666666668 175995.47305555557 201325.7548333333 217767.81625 1 2068.0 DAG (16:0/16:0)
1228 587.4756610816243 3.613436 0.0 2096.3155555555554 0.0 0.0 0.0 0.0 6288.946666666667 0.0 0.0 4192.631111111111 0.0 0.0 -1
1439 587.5121637179022 6.2570195 0.0 6273.724583333334 0.0 0.0 0.0 0.0 18821.17375 0.0 0.0 12547.449166666667 0.0 0.0 -1
1072 588.4467302962296 2.362821 667951.9666666667 886592.3902777778 895379.265 667951.9666666667 945607.2645833334 895379.265 904434.0883333334 809735.8179166666 667951.9666666667 910640.9975 862543.7830555555 895379.265 9
1340 589.4823879623405 5.041071 0.0 23499.68979722222 11840.07745 0.0 22785.3928625 11840.07745 47713.67652916667 0.0 0.0 37749.81811111111 9249.561483333331 11840.07745 -1
943 591.2599116769162 1.8205322 0.0 25616.775254166667 28541.8535 0.0 38512.67595833333 28541.8535 38337.64980416667 0.0 0.0 20033.19773055556 31200.352777777774 28541.8535 -1
2063 591.4955447741775 10.326329 76557.88783333333 85382.80043055555 79210.456125 76557.88783333333 68746.11758333333 79210.456125 81783.02195833334 105619.26175 76557.88783333333 76266.25677777777 94499.34408333332 79210.456125 -1
966 593.2755230298723 1.936621 0.0 2874385.8168055555 2959774.15 0.0 4033116.5125 2959774.15 3586225.154166667 1003815.78375 0.0 2368390.2516666665 3380381.3819444445 2959774.15 79 966.0 4.Phaeophorbide a
1017 593.2755711561556 2.1081161 0.0 581341.8696944445 601801.3775000001 0.0 831467.3004166667 601801.3775000001 749942.0 162616.30866666665 0.0 472258.7433333334 690424.9960555555 601801.3775000001 79 1017.0 4.Phaeophorbide a
1939 595.5058396842086 9.725325 0.0 161524.84862499998 173850.69999999998 0.0 236532.58700000003 173850.69999999998 248041.958875 0.0 0.0 102691.80016666668 220357.89708333332 173850.69999999998 -1
88 596.1758142409456 0.5950076 0.0 325914.55083333334 332261.10125 0.0 338122.18041666667 332261.10125 253670.82833333337 385950.64375 0.0 372575.1105555556 279253.9911111111 332261.10125 -1
82 597.1448175411898 0.58841985 0.0 594236.387075 615209.86625 0.0 340187.5668333333 615209.86625 355052.1260583333 1087469.4683333335 0.0 310623.84720555553 877848.9269444444 615209.86625 90 82.0 MEGxp0_001324
1013 597.2243276174122 2.0865424 0.0 1309.8117361111113 0.0 0.0 0.0 0.0 3929.435208333334 0.0 0.0 2619.6234722222225 0.0 0.0 -1
1455 597.4122367629348 6.563947 0.0 144889.89631944444 137634.73374999998 0.0 145165.65708333332 137634.73374999998 130255.74354166666 159248.28833333333 0.0 173180.7959722222 116598.99666666667 137634.73374999998 -1
1398 597.4122640187758 5.631226 0.0 35021.80495277778 30940.711375 0.0 47350.61890416667 30940.711375 18124.839804166662 39589.95615 0.0 61764.96055555556 8278.64935 30940.711375 -1
938 597.5200405789645 1.8049997 0.0 20229.59861111111 0.0 0.0 0.0 0.0 60688.79583333333 0.0 0.0 40459.19722222222 0.0 0.0 9
959 598.3794622168775 1.8931527 0.0 35489.84925972222 38803.76125 0.0 31120.40392083333 38803.76125 26333.99894166667 49015.14491666667 0.0 10244.353797222222 60735.34472222222 38803.76125 123
1493 599.4278540229099 7.084563 0.0 693162.5738888889 716554.89375 0.0 689371.6579166667 716554.89375 664355.0641666666 725760.9995833334 0.0 687919.9383333332 698405.2094444444 716554.89375 -1
1147 601.4246839093213 2.820111 0.0 22547.537243055554 25516.913875 0.0 16295.3461 25516.913875 4304.858058333333 47042.40757083333 0.0 26317.898244444445 18777.17624166667 25516.913875 92
813 601.4248739164174 1.5348716 0.0 113369.0866875 138271.7825 0.0 155152.97975 138271.7825 34346.860166666665 150607.42014583334 0.0 155710.68825 71027.48512499999 138271.7825 8
1029 601.4248875546753 2.246606 0.0 31772.617398611117 26831.332625 0.0 24276.713633333333 26831.332625 8035.9575625 63005.181 0.0 37125.44208333332 26419.792713888888 26831.332625 92
1071 602.462378297022 2.3624396 622673.5416666666 842947.2733333333 841721.885 622673.5416666666 897762.5991666666 841721.885 852933.2008333333 778146.02 622673.5416666666 870418.1766666666 815476.3700000001 841721.885 9
958 603.3348327116819 1.8931148 0.0 10012.997745833334 6847.954374999999 0.0 6645.793937499999 6847.954374999999 7010.66375 16382.53555 0.0 1269.8406166666666 18756.154875 6847.954374999999 -1
1456 603.488072713671 6.5856953 0.0 33486.77884861111 24020.490875 0.0 77789.72308333333 24020.490875 12381.9884625 10288.625 0.0 48056.78483611112 18916.772861111112 24020.490875 11
1014 604.326340944558 2.0865424 0.0 5107.418888888888 0.0 0.0 0.0 0.0 15322.256666666666 0.0 0.0 10214.837777777777 0.0 0.0 110
821 605.4862232526364 1.5632007 0.0 7743.123611111111 0.0 0.0 0.0 0.0 23229.37083333333 0.0 0.0 15486.247222222222 0.0 0.0 -1
588 607.254836557482 1.0925987 0.0 51682.12275833333 57251.64937499999 0.0 61715.35533333333 57251.64937499999 84045.63470833334 9285.378233333333 0.0 44444.63776111112 58919.60775555555 57251.64937499999 79
1086 607.2911763432959 2.5555754 0.0 1426208.7980555557 1511814.3375 0.0 1017984.7225 1511814.3375 773933.6591666667 2486708.0125 0.0 1357516.825 1494900.7711111112 1511814.3375 79
1137 607.2911863790658 2.74972 0.0 185559.78944444447 195280.62625000003 0.0 157221.818875 195280.62625000003 111245.96304166666 288211.5864166667 0.0 159724.72858333332 211394.8503055556 195280.62625000003 79
2208 607.5649582666914 10.771908 23548.774166666662 71171.07576388889 62102.5155 23548.774166666662 67066.20891666667 62102.5155 63899.36108333333 82547.65729166668 23548.774166666662 77188.25455555556 65153.89697222222 62102.5155 24
1904 608.5246414998998 9.527559 0.0 268334.8327361112 268965.94125 0.0 116566.20304166668 268965.94125 92053.87766666668 596384.4175 0.0 270963.18186111114 265706.4836111111 268965.94125 1 1904.0 DAG (16:0/18:3)
907 609.2704523202625 1.6962216 0.0 586430.7240833333 612290.7324999999 0.0 868412.7283333332 612290.7324999999 882175.80875 8703.635166666667 0.0 539537.2753888888 633324.1727777778 612290.7324999999 85 907.0 3.10S-Hydroxypheophorbide a
831 609.2704746210864 1.5771929 0.0 319307.58580694447 348644.445 0.0 459561.95166666666 348644.445 496754.1554166667 1606.6503375 0.0 294905.3280027777 343709.8436111111 348644.445 85 831.0 3.10S-Hydroxypheophorbide a
1567 609.4874469785954 8.065481 0.0 164781.14719444443 158960.91875 0.0 228951.1753333333 158960.91875 265392.26625000004 0.0 0.0 139791.82911111106 189770.46527777775 158960.91875 101
1905 609.527982395169 9.524667 0.0 82692.19720138889 79789.93174999999 0.0 16312.2906375 79789.93174999999 9766.82055 221997.4804166667 0.0 83675.84102777779 81708.55337499999 79789.93174999999 60
1823 610.1838634816454 9.130026 611560.6383333333 529125.2580555555 436324.7825 611560.6383333333 547621.83125 436324.7825 503080.8566666667 536673.08625 611560.6383333333 509541.8044444445 548708.7116666666 436324.7825 3 1823.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie
1564 610.4907991619117 8.0602665 0.0 57996.45573611112 52346.81775 0.0 78914.08033333333 52346.81775 95075.286875 0.0 0.0 43367.07066666667 72625.84080555556 52346.81775 101
1986 610.5402514068742 10.008853 0.0 146237.5662361111 151838.555 0.0 83731.3785 151838.555 58708.32104166667 296272.9991666667 0.0 135026.66008333335 157448.47238888888 151838.555 1 1986.0 DAG (16:0/18:2)
98 611.1603825350772 0.59375465 0.0 593947.1697222223 646556.7375 0.0 450674.7138750001 646556.7375 602106.7932083333 729060.0020833333 0.0 137606.19833333333 1050288.141111111 646556.7375 90 98.0 Rutin
1824 611.1845021606139 9.127271 293230.9706666667 267813.3675694444 248870.0 293230.9706666667 292858.92083333334 248870.0 255166.27708333332 255414.90479166663 293230.9706666667 252905.8361111111 282720.8990277778 248870.0 107
1247 611.4667276882668 3.8429513 0.0 55838.073740277774 15630.1458375 0.0 60895.6925 15630.1458375 106618.52872083336 0.0 0.0 106231.60808333334 5444.539397222222 15630.1458375 -1
1791 611.5026926533344 8.969434 0.0 347608.9033333333 354779.87875000003 0.0 658357.3575 354779.87875000003 384469.3525 0.0 0.0 259335.36166666663 435882.44500000007 354779.87875000003 81
1988 611.5435757880074 10.009759 0.0 35074.783124999994 32872.17925 0.0 6058.669083333334 32872.17925 3397.1409583333334 95768.53933333332 0.0 34187.22913888889 35962.33711111111 32872.17925 60
1822 612.18190346598 9.128655 162576.49 184837.61483333333 156455.40825 162576.49 200454.5166666667 156455.40825 181149.85266666664 172908.47516666667 162576.49 177525.33249999996 192149.8971666667 156455.40825 107 1822.0 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
1796 612.5061863329441 8.968527 0.0 128589.51869444446 122018.115 0.0 257099.0365 122018.115 128669.51958333331 0.0 0.0 91209.512 165969.5253888889 122018.115 81
2069 612.5561268639464 10.354928 0.0 110952.5031388889 129642.54875 0.0 81061.16079166665 129642.54875 79129.25404166667 172667.09458333332 0.0 91791.26683333334 130113.73944444444 129642.54875 1 2069.0 DAG (16:0/18:1)
1906 613.4799044896877 9.531565 0.0 224966.1679027778 246169.675 0.0 106386.17483333334 246169.675 86674.58554166666 481837.74333333335 0.0 223959.8343055556 225972.5015 246169.675 -1
1533 613.4822418450027 7.8632774 0.0 93321.41374444443 94490.420625 0.0 70319.236025 94490.420625 82991.91066666666 126653.09454166668 0.0 143788.52677777776 42854.30071111111 94490.420625 1 1533.0 Spectral Match to Dilinolenin (9c,12c,15c) from NIST14
2136 614.5715740892637 10.590467 181688.1188333333 384172.6320555556 396516.15375 181688.1188333333 326054.7689166667 396516.15375 364765.7455833333 461697.38166666665 181688.1188333333 379605.95983333327 388739.30427777785 396516.15375 1
965 615.2574892031176 1.9356445 0.0 99125.1879625 107395.223875 0.0 142770.93679166667 107395.223875 130400.75216666666 24203.874929166665 0.0 81852.71261111111 116397.66331388889 107395.223875 -1
1987 615.4955061044268 10.009044 0.0 124912.15583333334 132806.88325 0.0 70280.73004166667 132806.88325 57733.144125 246722.59333333332 0.0 111238.23836111111 138586.07330555556 132806.88325 -1
1346 617.5036713811995 5.1094723 0.0 10519.228 3458.6964375 0.0 30535.548375 3458.6964375 1022.135625 0.0 0.0 18212.89536111111 2825.5606388888887 3458.6964375 11
1423 617.5038308706461 5.968748 0.0 114012.2697138889 133818.5995 0.0 233452.2860791667 133818.5995 108584.5230625 0.0 0.0 201264.92863888887 26759.61078888889 133818.5995 11
1426 617.503833612701 6.115146 0.0 226346.71512777777 257952.87875 0.0 500675.7543625 257952.87875 178364.3910208333 0.0 0.0 392942.5054444445 59750.92481111112 257952.87875 11
1942 618.5817224684544 9.726936 0.0 103563.35777777775 93245.694375 0.0 152938.53608333334 93245.694375 157751.53725 0.0 0.0 60772.09008333333 146354.62547222222 93245.694375 -1
939 619.5020767788507 1.8046732 0.0 20242.75611111111 719.913575 0.0 0.0 719.913575 60728.26833333333 0.0 0.0 40485.51222222222 0.0 719.913575 -1
2127 619.5267038934049 10.586178 230024.18833333332 194786.72572222224 203851.4575 230024.18833333332 129966.732375 203851.4575 207473.14791666667 246920.296875 230024.18833333332 192354.6255555556 197218.8258888889 203851.4575 -1
627 620.363794717536 1.1596583 0.0 68590.10422222223 72922.52375 0.0 47631.52762500001 72922.52375 35824.42320833334 122314.36183333334 0.0 33650.98841666667 103529.22002777776 72922.52375 123
2112 620.576124701714 10.529921 0.0 513858.5342222222 534987.3825 0.0 746691.9470833332 534987.3825 593668.1016666667 201215.55391666663 0.0 559563.013611111 468154.0548333333 534987.3825 4
734 621.2704578409691 1.3491501 0.0 59032.15889583333 65643.99012500001 0.0 38085.73047916667 65643.99012500001 43122.91208333333 95887.834125 0.0 60143.00316944444 57921.31462222223 65643.99012500001 79
882 625.2652488694845 1.6684612 0.0 164779.62055555556 172454.19875 0.0 212387.80666666664 172454.19875 281951.055 0.0 0.0 183224.13055555557 146335.11055555556 172454.19875 77
1464 625.4434757519932 6.7789903 0.0 383536.1690277778 398886.7375 0.0 425595.6379166667 398886.7375 353153.11083333334 371859.7583333333 0.0 412937.45416666666 354134.8838888889 398886.7375 -1
2260 628.3740860455524 10.8955765 106104.54483333336 268657.1384722222 342506.54375 106104.54483333336 262022.65041666664 342506.54375 279501.44645833335 264447.31854166667 106104.54483333336 283434.7115277777 253879.56541666677 342506.54375 21
2106 628.3740946989702 10.478754 917083.9566666668 988516.6616666666 953509.21375 917083.9566666668 988620.7495833331 953509.21375 987192.8795833332 989736.3558333332 917083.9566666668 993432.8505555555 983600.4727777778 953509.21375 21
1586 628.4934176702495 8.285043 0.0 44352.90563611111 38924.148875 0.0 10955.631820833334 38924.148875 10159.720379166669 111943.36470833332 0.0 70514.55025277777 18191.26101944445 38924.148875 1
1788 628.5296632377037 8.968211 0.0 709677.7838472223 747561.2437499999 0.0 1351664.0066666666 747561.2437499999 775865.0945833335 1504.2502916666665 0.0 538035.8738055556 881319.6938888889 747561.2437499999 81
2071 628.5509197459617 10.377054 90149.1045 115394.053 84917.754625 90149.1045 110452.965625 84917.754625 100511.83608333331 135217.35729166667 90149.1045 102838.99958333332 127949.10641666668 84917.754625 21
730 629.260445799436 1.3438077 0.0 20332.90454583333 4278.304174999999 0.0 204.7408458333333 4278.304174999999 0.0 60793.97279166667 0.0 15808.801675 24857.007416666667 4278.304174999999 79
1139 629.2730485494385 2.759189 0.0 17631.711586111112 15453.600749999998 0.0 10672.5156875 15453.600749999998 9119.918245833333 33102.700825 0.0 15840.543716666669 19422.87945555556 15453.600749999998 -1
1087 629.2730673248046 2.5568273 0.0 135446.88894027777 150851.20750000002 0.0 98747.07869583332 150851.20750000002 76799.60629166667 230793.9818333333 0.0 130573.20275 140320.57513055558 150851.20750000002 -1
1911 629.4539241013656 9.547297 0.0 41761.90415972222 41966.412125 0.0 5172.3507500000005 41966.412125 2212.093645833333 117901.26808333334 0.0 44425.08043055556 39098.72788888889 41966.412125 -1
1661 630.5088894994213 8.522889 0.0 622036.6114444445 655673.52625 0.0 275452.45475 655673.52625 250672.3004166667 1339985.0791666666 0.0 686592.9883333334 557480.2345555555 655673.52625 1 1661.0 DG(18:4/18:2/0:0); [M+NH4]+ C39H68N1O5
906 631.2525938627109 1.6953619 0.0 19068.768375 14138.828 0.0 30003.807374999997 14138.828 27202.49775 0.0 0.0 17387.84302777778 20749.69372222222 14138.828 -1
1787 632.5246361771925 8.966914 0.0 275815.39594444446 292140.00875 0.0 169352.94775000002 292140.00875 156699.18716666664 501394.0529166667 0.0 244176.4043333333 307454.3875555556 292140.00875 1 1787.0 DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5
1587 633.4484311955932 8.285988 0.0 49489.15490277778 53563.115 0.0 13049.7845 53563.115 8859.458291666668 126558.22191666663 0.0 75254.9456111111 23723.364194444443 53563.115 -1
1805 633.4852496559131 8.99232 0.0 100647.73530555556 94968.551875 0.0 194648.06320833333 94968.551875 107295.14270833333 0.0 0.0 66200.13741666666 135095.33319444445 94968.551875 -1
1894 634.5400180636393 9.49981 0.0 87775.21122916666 103807.89875 0.0 38751.80141666666 103807.89875 25722.3726875 198851.45958333332 0.0 75538.79754166667 100011.62491666668 103807.89875 1 1894.0 DAG (18:1/18:3)/ DAG (18:2/18:2)
1663 635.4641221548897 8.528993 0.0 298127.3869305555 303000.25125 0.0 104445.39745833332 303000.25125 121490.37583333334 668446.3875000001 0.0 291406.13991666667 304848.6339444444 303000.25125 -1
1902 636.5552532951949 9.522959 0.0 58662.53430555555 49369.326 0.0 4908.316416666668 49369.326 1626.3489166666668 169452.93758333335 0.0 59269.76013888888 58055.30847222222 49369.326 -1
1737 636.571156204264 8.803747 0.0 91270.41754166664 92608.437 0.0 156524.72725 92608.437 107232.26029166668 10054.265083333334 0.0 99805.34125 82735.49383333333 92608.437 4
1829 636.5711797716891 9.159517 0.0 31796.337791666665 19996.805125 0.0 51808.85287499999 19996.805125 43580.1605 0.0 0.0 36520.60113888889 27072.07444444445 19996.805125 4
872 637.3045921557163 1.6461889 16994.939166666667 894337.9611111111 1015810.07625 16994.939166666667 868034.0545833333 1015810.07625 842079.4870833334 972900.3416666668 16994.939166666667 917757.4691666669 870918.4530555555 1015810.07625 135 872.0 AC1L1X1Z CollisionEnergy:102040
1799 637.4800696145282 8.97571 0.0 192365.3478888889 209028.7175 0.0 105621.22516666669 209028.7175 106675.8935 364798.925 0.0 170290.55716666667 214440.1386111111 209028.7175 -1
2083 638.5699136196573 10.383675 0.0 14822.293118055552 9002.410125 0.0 6492.948583333334 9002.410125 7728.552124999999 30245.37864583333 0.0 11528.629652777778 18115.956583333333 9002.410125 1
1929 638.655430853739 9.697949 0.0 50441.606458333335 47354.43062500001 0.0 54468.25916666666 47354.43062500001 44805.67720833333 52050.883 0.0 40789.58575 60093.62716666667 47354.43062500001 -1
703 639.4320809376352 1.288374 0.0 13569.567855555557 11862.3237125 0.0 27568.73319166667 11862.3237125 7429.807458333334 5710.162916666667 0.0 1763.5052666666666 25375.63044444444 11862.3237125 -1
1332 641.4384590328029 4.921383 0.0 47530.543847222216 47582.199250000005 0.0 53072.28333333333 47582.199250000005 41317.00904166666 48202.33916666667 0.0 54665.12488888889 40395.96280555556 47582.199250000005 -1
940 642.5779723489072 1.8215861 0.0 4715.445 0.0 0.0 0.0 0.0 14146.335 0.0 0.0 9430.89 0.0 0.0 9
2202 642.6028283033423 10.773145 140728.99183333333 273431.72777777776 276517.51249999995 140728.99183333333 252764.3175 276517.51249999995 260553.3004166667 306977.5654166667 140728.99183333333 278907.05138888885 267956.4041666666 276517.51249999995 1
428 643.2397817824491 0.88695276 0.0 18397.16826388889 6722.241875 0.0 7281.843208333335 6722.241875 832.5950416666666 47077.06654166667 0.0 20351.66383333333 16442.672694444445 6722.241875 79
728 643.2522596714084 1.3465495 0.0 7085.250551388888 2556.4547125 0.0 3180.5322708333333 2556.4547125 6247.850875 11827.368508333331 0.0 7718.887380555555 6451.613722222221 2556.4547125 -1
1085 645.2470821681887 2.5562727 0.0 25037.726719444443 29093.923000000003 0.0 13985.929116666666 29093.923000000003 8549.030583333333 52578.22045833333 0.0 25231.686480555552 24843.766958333334 29093.923000000003 -1
2199 647.5581729988489 10.774408 133105.509 76035.73601388889 80931.191375 133105.509 74543.199125 80931.191375 102377.93633333332 51186.07258333333 133105.509 82305.54494444444 69765.92708333334 80931.191375 -1
2113 648.6075420356219 10.531115 0.0 43715.67248611112 43554.872625 0.0 73021.31504166666 43554.872625 54741.96233333333 3383.7400833333327 0.0 49024.46944444444 38406.87552777777 43554.872625 -1
1566 649.4798942785102 8.06545 0.0 60411.04743055554 44846.408375 0.0 80757.697375 44846.408375 100475.44491666667 0.0 0.0 53692.05463888889 67130.04022222222 44846.408375 -1
1394 649.6607178018123 5.594211 0.0 11871.495555555555 0.0 0.0 0.0 0.0 35614.48666666667 0.0 0.0 19629.009444444448 4113.981666666667 0.0 80
1343 651.4591392180116 5.055406 0.0 46899.22511805556 41925.0855 0.0 53261.643083333336 41925.0855 86068.005975 1368.0262958333333 0.0 56538.00314166668 37260.44709444444 41925.0855 -1
2085 652.5507220448386 10.418369 0.0 16649.169027777778 0.0 0.0 7097.603666666667 0.0 16532.534958333334 26317.36845833333 0.0 3529.9986388888888 29768.33941666667 0.0 89
871 654.3316079409576 1.6457977 105976.22 3890249.0791666666 4435062.625 105976.22 3775085.6208333336 4435062.625 3673486.5958333337 4222175.020833333 105976.22 3976858.2388888896 3803639.919444445 4435062.625 135
1801 656.560881946879 8.979532 0.0 474152.2166666667 496117.62125 0.0 885535.3475000001 496117.62125 536921.3025000001 0.0 0.0 355509.2116666666 592795.2216666667 496117.62125 81
2146 656.5820049488323 10.608752 249722.44833333333 317477.0991666667 313311.65875 249722.44833333333 288106.14791666664 313311.65875 302731.57666666666 361593.5729166667 249722.44833333333 327638.9894444444 307315.20888888894 313311.65875 21 2146.0 TAG (12:0/12:0/12:0)
1660 658.5402355675101 8.521409 0.0 366281.7326527778 398850.51375 0.0 149296.962875 398850.51375 148324.25175 801223.9833333334 0.0 387940.6352500001 344622.8300555556 398850.51375 -1
870 659.2867394266246 1.6460809 9725.438066666668 484465.1108333334 527583.7875 9725.438066666668 482644.0075 527583.7875 438560.41625 532190.9087500001 9725.438066666668 482109.3005555556 486820.9211111111 527583.7875 -1
1789 660.5558481167607 8.968553 0.0 72877.23802777778 79410.653125 0.0 29250.491541666663 79410.653125 27497.15770833333 161884.06483333334 0.0 60523.432916666665 85231.04313888887 79410.653125 -1
1946 663.4532316509545 9.740733 124513.97483333336 109063.99726388889 98309.909625 124513.97483333336 107141.54779166666 98309.909625 90830.65629166667 129219.78770833334 124513.97483333336 109683.47536111112 108444.51916666668 98309.909625 58 1946.0 aphidicolin
1872 663.4532335381941 9.327048 484127.4833333333 350984.8709583333 378174.65125 484127.4833333333 359822.68333333335 378174.65125 332440.1232916667 360691.80625 484127.4833333333 349327.48719444446 352642.2547222223 378174.65125 58 1872.0 aphidicolin
1841 663.4532416957995 9.251697 626824.27 1116402.5043055555 1087037.6125 626824.27 1124913.5991666669 1087037.6125 1106756.40375 1117537.51 626824.27 1143505.863611111 1089299.1450000005 1087037.6125 58 1841.0 aphidicolin
1739 664.602515081732 8.806344 0.0 112486.585625 125699.057 0.0 178448.89583333334 125699.057 137124.926625 21885.934416666667 0.0 120310.32983333332 104662.84141666668 125699.057 -1
1496 667.4153729851662 7.0849757 0.0 94035.71093055556 102370.0325 0.0 95440.81883333334 102370.0325 83674.689375 102991.62458333334 0.0 95447.56058333332 92623.8612777778 102370.0325 -1
1378 667.4314000237849 5.4514084 0.0 24562.33535416667 23532.3257 0.0 30480.450029166663 23532.3257 43206.55603333333 0.0 0.0 44528.245444444445 4596.425263888889 23532.3257 20
902 672.4162212496525 1.689485 0.0 358662.1385972223 371843.34625 0.0 462418.60708333337 371843.34625 487518.36833333335 126049.440375 0.0 316762.55055555544 400561.7266388889 371843.34625 1
817 672.4162288551383 1.5523046 0.0 65076.94751388889 70001.550625 0.0 66578.11083333334 70001.550625 68297.61445833334 60355.11725 0.0 72193.26322222223 57960.63180555557 70001.550625 1
1565 672.5558988161205 8.06516 0.0 136507.17454166667 131781.01 0.0 188418.21716666667 131781.01 221103.30645833336 0.0 0.0 117603.22880555555 155411.12027777775 131781.01 101
1662 672.556359786592 8.524621 0.0 31021.47751388889 29563.583125 0.0 418.14729166666666 29563.583125 428.0756666666667 92218.20958333334 0.0 32369.49477777777 29673.460250000004 29563.583125 -1
2211 673.5916013554064 10.777677 0.0 148377.06034722223 162447.53625 0.0 260108.28916666663 162447.53625 182767.24829166665 2255.643583333333 0.0 114615.50108333334 182138.61961111112 162447.53625 22
874 675.260829162885 1.6480169 0.0 145283.85484722222 157367.40375 0.0 143712.11854166666 157367.40375 128731.04016666667 163408.40583333335 0.0 139905.78275 150661.92694444445 157367.40375 -1
1384 675.6758486348897 5.5895734 13555.137666666667 1413218.35525 381169.2125 13555.137666666667 2921.2629166666666 381169.2125 4236733.802833334 0.0 13555.137666666667 2584472.9327222225 241963.77777777775 381169.2125 80 1384.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14
903 677.3715035630507 1.6913751 0.0 210911.51068055557 212211.60625 0.0 282748.5108333333 212211.60625 285517.17875 64468.842458333325 0.0 178673.89280555554 243149.1285555556 212211.60625 -1
1513 679.7074044457825 7.601568 0.0 3660.1171666666655 0.0 0.0 0.0 0.0 10980.3515 0.0 0.0 7320.234333333333 0.0 0.0 -1
1843 680.4799817074647 9.254062 789877.2650000001 1028183.93625 1050262.975 789877.2650000001 1049738.8583333334 1050262.975 1003894.0170833332 1030918.9333333332 789877.2650000001 1049753.4641666666 1006614.4083333332 1050262.975 58 1843.0 Batebulast
2161 680.5818957340495 10.644056 0.0 74307.99616666668 66134.103 0.0 91966.79045833331 66134.103 121586.25254166668 9370.9455 0.0 55004.71499999999 93611.27733333332 66134.103 89
869 682.3627885759555 1.645389 59517.685 1971254.8125 2224468.6 59517.685 1923553.4125 2224468.6 1830632.3666666665 2159578.658333333 59517.685 2024019.8694444443 1918489.755555556 2224468.6 135
1923 684.2025758654107 9.690439 375073.1400000001 472964.1558333333 465904.575 375073.1400000001 608286.5375 465904.575 473534.90375000006 337071.02625000005 375073.1400000001 389118.95083333337 556809.3608333333 465904.575 3 1923.0 ACARBOSE
2216 684.6132666495736 10.782353 230512.2333333333 543040.1788888888 575635.2374999999 230512.2333333333 440407.30833333335 575635.2374999999 672953.9841666667 515759.2441666666 230512.2333333333 557842.8519444442 528237.5058333332 575635.2374999999 21 2216.0 TAG (12:0/12:0/14:0)
1844 685.4351976856291 9.254631 524954.8450000001 407892.4244444445 421892.85125 524954.8450000001 396046.90375 421892.85125 427038.8420833333 400591.5275 524954.8450000001 415585.72055555554 400199.12833333336 421892.85125 -1
2210 685.6166131248169 10.780944 63848.95733333333 216374.789 237537.95375 63848.95733333333 165431.67958333337 237537.95375 273890.6896666666 209801.99775 63848.95733333333 226571.79316666664 206177.7848333333 237537.95375 21
1612 688.4908244534221 8.37447 0.0 694281.0147222221 730690.5575 0.0 503672.4679166667 730690.5575 326577.6675 1252592.90875 0.0 707918.1855555555 680643.8438888888 730690.5575 1
2212 689.567368880009 10.783743 46509.06350000001 41614.32238888889 33698.508875 46509.06350000001 22854.846041666664 33698.508875 74197.31245833333 27790.808666666668 46509.06350000001 44189.86208333333 39038.78269444444 33698.508875 21
1750 690.506504899612 8.81558 0.0 722444.7633333332 763940.68875 0.0 725159.2033333333 763940.68875 440791.5875 1001383.4991666664 0.0 678086.1836111111 766803.3430555556 763940.68875 1
1864 692.5221277608673 9.3528385 0.0 467750.8480972222 486175.2025 0.0 486756.7425 486175.2025 393182.91 523312.8917916666 0.0 408874.9670277777 526626.7291666666 486175.2025 1
2333 692.6335954877009 11.334071 0.0 41531.080375 20562.42925 0.0 23073.815916666663 20562.42925 14824.215000000002 86695.21020833333 0.0 32699.20066666667 50362.96008333333 20562.42925 22
1614 693.4462563157124 8.38133 0.0 92043.68945277778 89523.18075 0.0 57176.772416666674 89523.18075 23034.86865 195919.4272916667 0.0 92962.6591388889 91124.71976666666 89523.18075 -1
560 694.4005027036403 1.05856 0.0 285097.72868055553 293279.79375 0.0 292559.3808333333 293279.79375 282518.9477083333 280214.8575 0.0 296219.0788888889 273976.3784722222 293279.79375 4
866 696.3793882927682 1.6418871 0.0 108016.06081944444 126644.16075 0.0 106931.09 126644.16075 99521.06679166669 117596.02566666668 0.0 114394.71655555554 101637.40508333332 126644.16075 -1
1794 698.6078294250905 8.972944 0.0 215947.48419444443 217383.75625 0.0 422180.36 217383.75625 225662.09258333332 0.0 0.0 158972.7595 272922.2088888889 217383.75625 9
567 699.3558311487283 1.0606174 0.0 140119.47540277778 141523.57425 0.0 163495.24841666667 141523.57425 147448.23483333332 109414.94295833334 0.0 138812.59441666666 141426.3563888889 141523.57425 -1
1096 700.4473075017615 2.6333764 0.0 34093.340874999994 34723.094125 0.0 53537.93220833334 34723.094125 43242.65891666667 5499.4315 0.0 20376.60573055556 47810.076019444445 34723.094125 1
1846 701.4091922044616 9.255415 77630.76716666667 73830.22630555555 77424.10487499999 77630.76716666667 69472.272375 77424.10487499999 69231.181375 82787.22516666667 77630.76716666667 77566.32094444445 70094.13166666665 77424.10487499999 -1
1512 705.7231024670407 7.5600815 0.0 2172.443152777778 0.0 0.0 0.0 0.0 6517.329458333334 0.0 0.0 4344.886305555556 0.0 0.0 -1
1866 708.5111970958584 9.327237 438505.5033333334 425264.04625 409018.79375 438505.5033333334 463093.77125 409018.79375 419808.78791666665 392889.5795833333 438505.5033333334 413372.5941666667 437155.4983333333 409018.79375 58
1845 708.5112012076595 9.255443 792672.09 1496029.4833333334 1548367.25 792672.09 1518375.9958333336 1548367.25 1538779.7 1430932.754166667 792672.09 1490581.941666667 1501477.025 1548367.25 58
1921 708.5112225601365 9.673111 98792.43816666667 186551.48309722223 147577.33425 98792.43816666667 157434.60658333334 147577.33425 161154.56545833332 241065.27725 98792.43816666667 181705.33152777777 191397.63466666668 147577.33425 58
1948 708.5112339837917 9.738659 100323.78833333332 176195.12455555555 148986.27999999997 100323.78833333332 159831.91083333333 148986.27999999997 177517.92325 191235.53958333333 100323.78833333332 183079.8700277778 169310.3790833333 148986.27999999997 58
2160 708.6135949991811 10.648147 0.0 10127.021791666666 0.0 0.0 10130.272083333331 0.0 19820.816416666665 429.976875 0.0 8038.161111111112 12215.882472222222 0.0 -1
867 710.3940864417737 1.6435732 0.0 159012.27081944444 182505.0475 0.0 155960.54166666666 182505.0475 147761.386625 173314.88416666668 0.0 164758.21711111112 153266.32452777782 182505.0475 -1
1450 710.4751176835517 6.4772453 0.0 133544.06942083334 139324.38874999998 0.0 71388.97333333333 139324.38874999998 33846.318470833336 295396.9164583333 0.0 145336.06956944446 121752.06927222224 139324.38874999998 1
1052 712.4472701818703 2.3217406 0.0 46400.352175 53150.25537499999 0.0 73403.45945833334 53150.25537499999 50525.19891666668 15272.39815 0.0 37227.419147222216 55573.28520277777 53150.25537499999 -1
1520 712.4908724488776 7.790802 0.0 195526.90329166665 200535.93125 0.0 109060.74295833334 200535.93125 52343.01233333334 425176.9545833333 0.0 170754.49141666666 220299.31516666667 200535.93125 1
1795 712.6234603723595 8.972083 0.0 303193.38033333333 306210.26 0.0 584677.5108333334 306210.26 324902.63016666664 0.0 0.0 224159.8148333333 382226.94583333336 306210.26 9
2209 712.644490070053 10.783706 8509.253833333334 69606.69391666667 73753.0805 8509.253833333334 45255.05079166667 73753.0805 115113.981375 48451.04958333333 8509.253833333334 73657.02775 65556.36008333332 73753.0805 -1
2273 712.6445940877574 10.921178 105204.22916666669 505831.93855555565 585565.1737500001 105204.22916666669 381942.5615 585565.1737500001 904832.4379166669 230720.81625 105204.22916666669 476110.9910000001 535552.8861111111 585565.1737500001 21 2273.0 TAG (12:0/14:0/16:0)
2213 713.5839150416252 10.780783 0.0 81018.48440277779 56293.950500000006 0.0 131651.5965 56293.950500000006 111403.85670833332 0.0 0.0 57906.73702777779 104130.2317777778 56293.950500000006 -1
1709 714.5064873790204 8.667302 0.0 164798.45056111112 162323.445625 0.0 95845.130975 162323.445625 58145.332375 340404.88833333337 0.0 204438.2072222222 125158.6939 162323.445625 1 1709.0 PE(16:0/18:3); [M+H]+ C39H73N1O8P1
1607 714.5065197763573 8.367707 0.0 234323.216125 251501.1125 0.0 198892.59625000003 251501.1125 100213.91879166669 403863.1333333333 0.0 192762.5960555556 275883.8361944444 251501.1125 1
1623 714.5507854844205 8.4265785 0.0 97751.44998611113 111593.07625 0.0 121057.29966666666 111593.07625 87436.62120833334 84760.42908333334 0.0 98525.62616666668 96977.27380555555 111593.07625 122
1800 716.5220790160195 8.970052 0.0 126396.9705 155279.42125 0.0 99704.39408333332 155279.42125 29131.074916666665 250355.4425 0.0 120770.93827777778 132023.0027222222 155279.42125 1
1821 716.522090124439 9.124479 0.0 175959.35094444445 217966.22125 0.0 138913.912125 217966.22125 89850.69695833333 299113.44375000003 0.0 204200.15097222215 147718.55091666666 217966.22125 1 1821.0 PE(16:0/18:2); [M+H]+ C39H75N1O8P1
1760 716.5221550305462 8.841748 0.0 95551.60380555555 125503.55975 0.0 94125.51895833334 125503.55975 56300.12858333334 136229.163875 0.0 58177.586444444445 132925.62116666662 125503.55975 1
2271 717.5999222266521 10.91784 5417.372833333334 50291.12356944444 49069.005875 5417.372833333334 31010.12441666667 49069.005875 116342.10716666664 3521.139125 5417.372833333334 46041.72352777777 54540.52361111112 49069.005875 21
1848 722.529738493677 9.256013 47132.56283333333 151258.18729166666 167285.85625 47132.56283333333 151138.03908333334 167285.85625 155955.97916666666 146680.54362500002 47132.56283333333 161389.69725000003 141126.67733333335 167285.85625 58
868 724.4097824947287 1.6437092 980.618 270032.75444444444 309786.76125 980.618 260125.0575 309786.76125 250363.13583333333 299610.07 980.618 284409.4925 255656.01638888888 309786.76125 -1
898 725.6164438326007 1.687634 0.0 16726.98138888889 0.0 0.0 0.0 0.0 50180.94416666666 0.0 0.0 33453.96277777778 0.0 0.0 111
2 726.223381468691 0.5596725 0.0 44733.65046527778 49027.01149999999 0.0 74182.95016666666 49027.01149999999 41609.92530833333 18408.075920833333 0.0 57959.16224722224 31508.13868333333 49027.01149999999 -1
880 727.6315455282877 1.6547632 0.0 10367.1025 0.0 0.0 0.0 0.0 31101.3075 0.0 0.0 20734.205 0.0 0.0 111
1745 728.5221929194141 8.809593 0.0 85588.62981944444 87596.6835 0.0 53398.347625 87596.6835 10910.917875 192456.6239583333 0.0 105153.89327777778 66023.36636111111 87596.6835 1
1568 728.6182904979199 8.069648 0.0 39642.476444444444 24202.1975 0.0 52526.849916666666 24202.1975 66400.57941666666 0.0 0.0 29932.526916666666 49352.42597222222 24202.1975 -1
1038 729.6476558596916 2.2905145 0.0 5707.443333333333 0.0 0.0 0.0 0.0 17122.329999999998 0.0 0.0 11414.886666666664 0.0 0.0 -1
1852 730.5378297107322 9.273206 0.0 68318.53709722223 75750.65062500001 0.0 70452.00391666667 75750.65062500001 16560.47545833333 117943.13191666668 0.0 77850.91127777779 58786.16291666668 75750.65062500001 1
974 731.4335626083003 1.9884576 0.0 11945.820322222224 7934.988599999999 0.0 7508.723237499999 7934.988599999999 647.0510083333334 27681.68672083333 0.0 21871.83765 2019.8029944444445 7934.988599999999 -1
1897 734.5690575037395 9.4995 0.0 475765.4291666666 486626.30625 0.0 442599.1175 486626.30625 432421.3329166668 552275.8370833333 0.0 541416.0299999998 410114.82833333337 486626.30625 29 1897.0 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14
1622 736.5329595987195 8.423041 0.0 100004.88516666666 107708.189375 0.0 114087.56720833332 107708.189375 88628.45470833335 97298.63358333331 0.0 94420.69883333331 105589.0715 107708.189375 -1
1840 736.5427178514267 9.255148 10377.5765 113098.03123611111 113496.3775 10377.5765 118026.59645833336 113496.3775 123292.93712499998 97974.560125 10377.5765 115577.85561111112 110618.2068611111 113496.3775 -1
865 738.4254807323423 1.6434671 2315.121333333333 367126.8541666667 420518.27 2315.121333333333 355617.94916666666 420518.27 338650.8541666667 407111.7591666666 2315.121333333333 382908.9613888889 351344.7469444444 420518.27 9
1578 738.5063541109864 8.169189 0.0 25112.078472222223 14121.925 0.0 1524.933625 14121.925 1984.7783333333336 71826.52345833334 0.0 25717.72902777778 24506.427916666667 14121.925 1 1578.0 PE(18:2/18:3); [M+H]+ C41H73N1O8P1
1740 738.5275142275434 8.807388 0.0 393102.91977777774 417037.4475 0.0 353676.94166666665 417037.4475 355760.341 469871.47666666674 0.0 481388.7700000001 304817.0695555555 417037.4475 1
1304 739.6055803739387 4.468417 17652.272 47015.90208888889 50675.855625 17652.272 42524.27279166667 50675.855625 44568.201100000006 53955.232375 17652.272 45508.50090000001 48523.30327777777 50675.855625 -1
1322 740.4938954084452 4.6080756 0.0 74308.80383194445 83243.29875 0.0 97177.81954166669 83243.29875 68800.2771375 56948.31481666666 0.0 131089.2608888889 17528.346774999998 83243.29875 -1
1702 740.522139682628 8.634192 0.0 37960.055243055554 32639.156 0.0 8687.7536875 32639.156 6221.6895 98970.72254166666 0.0 39611.03415277778 36309.07633333333 32639.156 1 1702.0 PE(18:2/18:2); [M+H]+ C41H75N1O8P1
1810 740.5434555062865 9.028692 0.0 199971.79266666668 206443.305 0.0 205943.42616666667 206443.305 205006.2325 188965.7193333333 0.0 201296.9064444444 198646.67888888888 206443.305 1
2303 740.6757641482457 11.045261 44491.645666666656 104434.44069444443 112126.34425 44491.645666666656 93295.588875 112126.34425 141117.402625 78890.33058333334 44491.645666666656 102242.71313888888 106626.16825 112126.34425 21 2303.0 TAG (14:0/14:0/14:0)
2270 740.6759142395636 10.916886 0.0 59358.80979166666 68754.542625 0.0 39838.721208333336 68754.542625 130727.08845833332 7510.6197083333345 0.0 55863.92877777777 62853.690805555554 68754.542625 -1
1818 742.5823231235233 9.106829 0.0 391573.75833333336 414806.15375 0.0 464761.4066666667 414806.15375 368555.67125 341404.1970833334 0.0 394000.7441666667 389146.7725 414806.15375 122
1746 743.4833511482024 8.813398 0.0 64069.74561111112 76672.341125 0.0 48278.80458333334 76672.341125 52313.03070833333 91617.40154166668 0.0 85021.26299999999 43118.22822222223 76672.341125 -1
1922 744.5534193236829 9.689171 0.0 27427.48577777778 14874.049875 0.0 16050.4175 14874.049875 3421.9708749999995 62810.06895833332 0.0 37598.841166666665 17256.13038888889 14874.049875 -1
1321 745.4491924769907 4.6083164 0.0 151508.55727222224 162690.5525 0.0 189344.6284 162690.5525 134997.232875 130183.81054166668 0.0 249745.79086111108 53271.32368333333 162690.5525 -1
1704 745.591324726382 8.687127 0.0 53565.453583333336 5524.3495 0.0 0.0 5524.3495 0.0 160696.36075 0.0 64545.88680555555 42585.02036111112 5524.3495 -1
1419 747.4649031876593 5.94808 0.0 37707.648169444445 37029.6465 0.0 51029.03698333333 37029.6465 35129.16160416667 26964.74592083333 0.0 49025.22436388889 26390.071975 37029.6465 -1
2065 747.6072516347249 10.344153 0.0 334014.1742916667 352430.53500000003 0.0 5074.894125 352430.53500000003 0.0 996967.62875 0.0 351303.118 316725.23058333324 352430.53500000003 4
1975 749.6228256092214 9.953411 0.0 132050.3217986111 138460.64125000002 0.0 122612.23804166669 138460.64125000002 43989.84902083333 229548.87833333333 0.0 139653.30231944445 124447.34127777778 138460.64125000002 4
1847 750.5581840765265 9.256215 455279.00500000006 736241.7491666666 689997.9137500001 455279.00500000006 761796.4566666667 689997.9137500001 711008.0270833332 735920.76375 455279.00500000006 744896.89 727586.6083333333 689997.9137500001 -1
2269 754.6918337258077 10.916613 0.0 24909.80313888889 17532.209125 0.0 15109.756833333333 17532.209125 56838.32258333333 2781.33 0.0 18105.25052777778 31714.35575 17532.209125 -1
1655 756.5533059810607 8.514901 0.0 1990204.672361111 2011820.775 0.0 1575301.3229166667 2011820.775 1685031.623333333 2710281.0708333333 0.0 2390787.394444445 1589621.950277778 2011820.775 29 1655.0 PC-DAG (16:0/18:3)
2019 758.221403070708 10.171708 175931.22666666663 350326.9417222222 362533.27625 175931.22666666663 531726.2920833334 362533.27625 365853.72070833336 153400.812375 175931.22666666663 236046.89511111117 464606.9883333333 362533.27625 3 2019.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie
1783 758.569009635697 8.9596195 0.0 1748924.3690277776 1776438.6875 0.0 1548751.1150000002 1776438.6875 1549331.9691666665 2148690.0229166667 0.0 1702241.4141666668 1795607.3238888886 1776438.6875 29 1783.0 Spectral Match to 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
1524 760.5119264733592 7.8463087 0.0 155724.71437499998 159579.03249999997 0.0 134728.364 159579.03249999997 95112.229 237333.550125 0.0 238072.57361111112 73376.85513888887 159579.03249999997 1
1900 760.5846774030631 9.5185795 0.0 1259608.3918055554 1311806.475 0.0 1103844.12375 1311806.475 1497514.4875 1177466.5641666667 0.0 1258182.5613888889 1261034.2222222227 1311806.475 29 1900.0 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
1453 761.4805386895534 6.5118184 0.0 84285.16118055556 93056.93349999998 0.0 97254.33958333332 93056.93349999998 73401.21504166667 82199.92891666667 0.0 74556.79983333334 94013.52252777776 93056.93349999998 -1
2128 761.6226932934284 10.583205 0.0 107417.91041666668 113403.8345 0.0 225124.74266666663 113403.8345 94656.44325 2472.545333333333 0.0 168656.5191388889 46179.30169444444 113403.8345 4
1602 762.5276215116933 8.354635 0.0 264259.7995555556 274721.66500000004 0.0 302689.5189583333 274721.66500000004 282888.4454166666 207201.4342916667 0.0 363876.6988888888 164642.9002222222 274721.66500000004 1
1835 762.5720017036895 9.218027 0.0 107548.02147222224 98447.804125 0.0 115884.209875 98447.804125 107391.35341666666 99368.501125 0.0 67130.80636111111 147965.23658333335 98447.804125 1
1994 763.6379774378081 10.050487 0.0 28811.234736111117 3877.336875 0.0 2800.6195 3877.336875 0.0 83633.08470833332 0.0 45353.44591666668 12269.023555555556 3877.336875 4
1757 764.5433151146262 8.825811 0.0 566414.9319444444 610589.3700000001 0.0 634972.91125 610589.3700000001 673748.4645833333 390523.42 0.0 740188.5872222224 392641.2766666667 610589.3700000001 1
1816 764.56513224758 9.106814 1618.3083333333334 363077.1288888889 343635.89125 1618.3083333333334 415522.5433333333 343635.89125 364140.6575 309568.1858333333 1618.3083333333334 364700.3869444445 361453.87083333335 343635.89125 -1
1842 764.5731727126578 9.252506 693102.6116666667 1132240.5030555555 1101294.25 693102.6116666667 1101239.84875 1101294.25 1186182.6354166667 1109299.025 693102.6116666667 1150775.738611111 1113705.2675 1101294.25 9 1842.0 PC(P-16:0/20:5); [M+H]+ C44H79N1O7P1
1943 764.5737507234566 9.733175 134713.916 154002.65495833333 135042.33125 134713.916 164491.07912500002 135042.33125 165678.603625 131838.282125 134713.916 173671.9314166667 134333.37850000002 135042.33125 -1
1811 766.5594035417172 9.045174 0.0 103222.59281944444 114740.44375 0.0 122231.217 114740.44375 136766.51275 50670.048708333336 0.0 109798.68152777778 96646.5041111111 114740.44375 1
2301 766.6493589739589 11.027509 0.0 553199.9876388889 519814.0525 0.0 162747.1335833333 519814.0525 68292.95183333334 1428559.8775000002 0.0 560626.9499722222 545773.0253055556 519814.0525 4
2231 766.6494306515636 10.815701 0.0 56694.14090972222 63223.92075 0.0 87718.905875 63223.92075 50952.8635625 31410.653291666666 0.0 39622.684527777776 73765.59729166667 63223.92075 4
1601 767.4829172497814 8.3525305 0.0 38586.42915277778 35899.889625 0.0 48872.016833333335 35899.889625 46390.16408333334 20497.106541666668 0.0 63118.07777777777 14054.78052777778 35899.889625 -1
1706 768.5617943482872 8.652812 0.0 66596.57252777778 64727.50925 0.0 58730.62479166666 64727.50925 141059.09279166666 0.0 0.0 131009.3276111111 2183.8174444444444 64727.50925 1
1759 769.4986753853215 8.831538 0.0 98947.52258333334 107878.983125 0.0 108390.36391666668 107878.983125 121521.55291666668 66930.65091666667 0.0 133411.60786111112 64483.43730555556 107878.983125 -1
1767 770.576672691117 8.8868 0.0 613570.4034722222 647226.56125 0.0 545760.1870833334 647226.56125 916492.3175 378458.7058333333 0.0 838625.6863888889 388515.1205555556 647226.56125 1
1954 770.6136631324043 9.820291 0.0 304674.7318472222 315649.82875 0.0 362400.78708333336 315649.82875 271963.4909583333 279659.9175 0.0 308911.4361111111 300438.0275833333 315649.82875 122
2302 771.6046860655603 11.033225 0.0 31675.498986111117 19800.018625 0.0 0.0 19800.018625 0.0 95026.49695833334 0.0 40659.00177777778 22691.996194444444 19800.018625 -1
1116 771.6451679126028 2.7183032 0.0 3803.465277777778 0.0 0.0 0.0 0.0 11410.395833333334 0.0 0.0 7606.930555555556 0.0 0.0 16
1336 772.5483042817375 5.009248 0.0 37730.683305555554 28152.9774375 0.0 39620.994333333336 28152.9774375 73571.05558333333 0.0 0.0 56846.47602777778 18614.890583333334 28152.9774375 -1
1349 772.5484223296932 5.158071 0.0 43039.57424305556 40088.5095 0.0 43290.4089375 40088.5095 85828.31379166666 0.0 0.0 62009.028333333335 24070.120152777778 40088.5095 29
1705 773.5168746919314 8.645319 0.0 144791.4165277778 166223.9925 0.0 133577.56029166668 166223.9925 299577.5004583333 1219.1888333333334 0.0 273975.4622777778 15607.370777777778 166223.9925 7
1246 773.519435938596 3.806963 0.0 18821.80203472222 2943.440375 0.0 13417.702625 2943.440375 43047.70347916667 0.0 0.0 37272.84978055555 370.7542888888889 2943.440375 -1
1969 774.6008915720857 9.946401 0.0 119591.33768055556 116521.756875 0.0 133991.05504166664 116521.756875 111203.72045833334 113579.23754166666 0.0 151659.53416666668 87523.14119444444 116521.756875 29
1765 775.5325594181726 8.865122 0.0 982881.6794444444 1087329.5875 0.0 892498.1262500001 1087329.5875 1431396.465833333 624750.44625 0.0 1291739.0325 674024.3263888888 1087329.5875 7
1440 776.5219484090308 6.265615 0.0 20335.3132375 13173.817575 0.0 31934.642179166665 13173.817575 28090.85558333333 980.44195 0.0 39772.45838333332 898.1680916666667 13173.817575 -1
1863 777.5481323194061 9.347034 0.0 64490.835375 74134.5235 0.0 57080.50745833333 74134.5235 110175.34654166666 26216.652125000004 0.0 84297.05613888887 44684.61461111111 74134.5235 7
1467 778.5377533521499 6.82249 0.0 278025.7836111111 277342.79625 0.0 233193.49270833333 277342.79625 220054.6927083333 380829.1654166667 0.0 337660.7347222222 218390.8325 277342.79625 29 1467.0 Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14
1784 780.5507618901282 8.960265 0.0 111942.10634722222 120075.803125 0.0 88375.19829166665 120075.803125 93548.19129166666 153902.92945833332 0.0 106386.9895 117497.22319444444 120075.803125 10
1549 780.553609560929 7.988546 0.0 339478.0327083334 354978.10125 0.0 249647.77041666667 354978.10125 251341.6927083333 517444.635 0.0 339769.2437500001 339186.82166666666 354978.10125 29
1849 780.5686727830185 9.260862 9679.915833333334 88699.51444444443 119508.59325 9679.915833333334 98072.58245833332 119508.59325 88598.01145833335 79427.94941666666 9679.915833333334 96419.51425 80979.51463888888 119508.59325 57
1957 780.6341464799889 9.854608 0.0 176107.45416666666 189160.93125 0.0 215844.6741666667 189160.93125 146525.39504166666 165952.29329166666 0.0 237969.4013888889 114245.50694444444 189160.93125 67
2328 780.6650218858222 11.190186 0.0 91315.933375 97209.455625 0.0 173508.84491666665 97209.455625 96476.47979166669 3962.475416666666 0.0 146274.01972222223 36357.84702777778 97209.455625 4
1901 782.566622694141 9.525052 0.0 70546.00993055555 76856.386875 0.0 63182.00316666667 76856.386875 103389.95191666666 45066.07470833333 0.0 64793.32477777777 76298.69508333332 76856.386875 10
1650 782.5690578607356 8.509447 0.0 648863.8019444444 662596.1425000001 0.0 511343.0954166667 662596.1425000001 507926.97541666665 927321.335 0.0 659266.7291666666 638460.8747222223 662596.1425000001 29 1650.0 Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14
2054 782.6469585732659 10.297391 0.0 850680.5327499999 783979.6375 0.0 251747.166125 783979.6375 113316.91129166668 2186977.520833333 0.0 909056.2925 792304.773 783979.6375 4
2253 782.6806809865084 10.87256 0.0 100893.44777777776 106271.1525 0.0 55875.4135 106271.1525 7035.275791666667 239769.65404166665 0.0 136237.09133333334 65549.80422222223 106271.1525 4
1591 784.5565648089765 8.316004 0.0 239891.94123611116 252756.66625 0.0 213916.9475 252756.66625 149204.13954166666 356554.73666666663 0.0 243074.50997222227 236709.37249999997 252756.66625 1
1793 784.584342956305 8.96988 0.0 391223.0586944444 407263.30375 0.0 340764.6520833333 407263.30375 404627.77941666666 428276.7445833334 0.0 337630.0188888889 444816.0985 407263.30375 29 1793.0 Spectral Match to Arachidonoylthio-PC from NIST14
1828 784.5846530840996 9.150229 0.0 170361.98093055555 186061.67 0.0 143955.24445833333 186061.67 124759.28208333332 242371.41625 0.0 208326.1108333333 132397.85102777777 186061.67 29 1828.0 Spectral Match to Arachidonoylthio-PC from NIST14
1974 784.6599110501315 9.952965 0.0 236352.43484722223 246369.59125 0.0 226785.8275 246369.59125 88511.99245833332 393759.4845833333 0.0 252349.3203888888 220355.5493055556 246369.59125 4
2024 784.6653108928165 10.229138 0.0 173475.58402777778 188994.29875 0.0 215179.9900833333 188994.29875 144448.78904166666 160797.97295833335 0.0 211130.03594444448 135821.13211111107 188994.29875 67
1719 786.5722051114401 8.728817 0.0 267173.24161111115 283772.3225 0.0 259400.53041666668 283772.3225 195123.744 346995.45041666663 0.0 221286.6702777778 313059.8129444445 283772.3225 1
1903 786.6003045415563 9.52714 0.0 119749.15679166668 134080.71562499998 0.0 117080.27620833334 134080.71562499998 155695.904625 86471.28954166666 0.0 99589.10941666666 139909.20416666672 134080.71562499998 29 1903.0 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
1918 786.6003608906057 9.641996 0.0 154060.79904166667 179006.71125 0.0 155243.55554166666 179006.71125 107102.62325 199836.21833333332 0.0 140110.55416666667 168011.04391666668 179006.71125 29
2058 787.599373128999 10.310451 0.0 281920.0833055556 304369.76625 0.0 9672.09625 304369.76625 369.5561666666667 835718.5975 0.0 292900.8595 270939.3071111111 304369.76625 -1
2007 788.616265385623 10.119715 0.0 125507.95025 124324.298375 0.0 123627.70970833336 124324.298375 143928.74241666668 108967.398625 0.0 130329.34786111112 120686.55263888888 124324.298375 29 2007.0 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14
1972 789.6150306547472 9.950835 0.0 259341.6467083333 268971.005 0.0 240115.0721666667 268971.005 113619.94920833332 424289.91875 0.0 268077.5949444445 250605.6984722222 268971.005 -1
1508 790.5460864624491 7.3149214 0.0 573615.7116347222 584194.30875 0.0 603332.8537916667 584194.30875 716750.9207375 400763.360375 0.0 996677.1122222224 150554.3110472222 584194.30875 1
1850 791.4981493306726 9.256015 175443.80416666667 110580.95190277776 115260.655125 175443.80416666667 99877.05283333334 115260.655125 116972.52970833331 114893.27316666668 175443.80416666667 108811.3585 112350.54530555556 115260.655125 -1
1766 791.5082157452518 8.871575 0.0 78396.22044444444 99151.441875 0.0 70282.13158333332 99151.441875 122525.1025 42381.42725 0.0 109886.77780555554 46905.66308333334 99151.441875 -1
1403 791.5276588292334 5.761031 0.0 39192.983252777776 6140.900299999999 0.0 10911.318279166668 6140.900299999999 106667.63147916668 0.0 0.0 74039.55334444444 4346.413161111112 6140.900299999999 -1
1534 792.5616819858752 7.864415 0.0 2196003.04625 2182301.125 0.0 1778501.7933333332 2182301.125 2000543.470416667 2808963.875 0.0 3079699.825 1312306.2675 2182301.125 1
1953 792.5955597768566 9.819452 0.0 364604.9700555556 387955.195 0.0 410115.711 387955.195 338114.9295833333 345584.26958333334 0.0 370908.1398333334 358301.8002777777 387955.195 -1
1194 793.6273198072427 3.0443115 0.0 6207.6475 0.0 0.0 0.0 0.0 18622.9425 0.0 0.0 12415.295 0.0 0.0 28
1117 793.6273885397503 2.7183032 0.0 8923.720416666667 0.0 0.0 0.0 0.0 26771.16125 0.0 0.0 17847.440833333334 0.0 0.0 28
1618 794.5775703486049 8.390355 0.0 60903.6761875 68316.416625 0.0 47644.95095833333 68316.416625 70053.42956250001 65012.64804166667 0.0 77378.23283333333 44429.11954166667 68316.416625 1
1507 795.5012544969331 7.314098 0.0 736900.8312083334 765254.9750000001 0.0 767987.6612083333 765254.9750000001 917352.1511666666 525362.68125 0.0 1285371.1977777777 188430.4646388889 765254.9750000001 7
1529 795.5711948842585 7.863765 0.0 37330.90385555555 37612.359625 0.0 27078.32533333333 37612.359625 32100.80484583333 52813.5813875 0.0 61286.62227777777 13375.185433333334 37612.359625 -1
1779 796.5851150554504 8.950563 0.0 490654.3645694445 501161.45875 0.0 469034.52 501161.45875 377722.985375 625205.5883333334 0.0 588930.1505555555 392378.57858333335 501161.45875 29 1779.0 PC(17:0/20:4); [M+H]+ C45H83N1O8P1
2138 796.6599315707152 10.59119 0.0 451746.3141874999 463685.1 0.0 885406.24625 463685.1 410264.045 59568.6513125 0.0 671057.4387361112 232435.18963888887 463685.1 4
1532 797.5168957273606 7.86378 0.0 3057660.665833333 3243822.1875 0.0 2568264.23875 3243822.1875 2701124.07125 3903593.6875 0.0 4102795.177777778 2012526.153888889 3243822.1875 7
1875 798.6007120555354 9.428431 0.0 216783.439125 225095.205 0.0 202893.82483333332 225095.205 170974.51529166664 276481.97725 0.0 235754.4718333333 197812.40641666664 225095.205 29
1761 798.608080523201 8.847791 0.0 71555.72635416666 62054.238875 0.0 57864.61295833333 62054.238875 143364.02491666665 13438.5411875 0.0 119598.8969861111 23512.555722222223 62054.238875 -1
1960 798.6445019067612 9.862835 0.0 192489.54468055555 200167.605 0.0 228984.14308333336 200167.605 156076.95970833334 192407.53125 0.0 255183.49361111104 129795.59575000002 200167.605 67
2048 798.6752316160893 10.296382 0.0 88698.9060138889 86559.39837499999 0.0 40639.09141666666 86559.39837499999 1108.016125 224349.6105 0.0 122007.47577777776 55390.33625 86559.39837499999 4
1995 798.6753599415498 10.049656 0.0 162239.14654166665 139042.095 0.0 53854.25129166667 139042.095 2084.009375 430779.1789583333 0.0 227499.26730555555 96979.02577777776 139042.095 4
1617 799.5326751405937 8.387331 0.0 197861.12719444445 211280.28 0.0 160281.88033333333 211280.28 213608.31937500005 219693.181875 0.0 239592.5170833333 156129.73730555558 211280.28 7
1982 800.6161789300487 9.966411 0.0 223999.83045833337 229565.0 0.0 234481.6618333333 229565.0 251010.644125 186507.18541666667 0.0 234975.5395555556 213024.12136111117 229565.0 29
1763 801.5482597384135 8.852823 0.0 94479.73274305556 112801.360625 0.0 56508.52868750001 112801.360625 116615.56845833334 110315.10108333331 0.0 92630.47169444448 96328.99379166668 112801.360625 -1
1371 801.5521233028239 5.335719 0.0 470516.57152777776 495064.855 0.0 449181.02625000005 495064.855 437478.5645833334 524890.1237499999 0.0 471955.70083333337 469077.4422222223 495064.855 -1
2126 801.61530536025 10.584325 0.0 73618.41375694444 79183.640375 0.0 146550.18995833333 79183.640375 73288.32247916667 1016.7288333333332 0.0 118943.39869444443 28293.428819444445 79183.640375 -1
1721 803.594443003589 8.745132 0.0 59029.81387499999 23550.137375 0.0 0.0 23550.137375 0.0 177089.44162499998 0.0 68778.08294444444 49281.54480555555 23550.137375 -1
1830 803.5945921560327 9.173933 0.0 53390.45526388889 30056.160875 0.0 3984.445 30056.160875 2186.916083333333 154000.00470833332 0.0 66591.53749999999 40189.37302777778 30056.160875 -1
1996 803.6305176938401 10.055226 0.0 97443.75756111112 93159.18375 0.0 34519.69005833333 93159.18375 487.37604166666665 257324.20658333332 0.0 127895.3411388889 66992.17398333334 93159.18375 -1
1970 805.5884535772973 9.949836 0.0 98315.12759722222 115706.47675 0.0 89853.66958333335 115706.47675 35211.575125 169880.13808333335 0.0 98288.3329722222 98341.92222222225 115706.47675 -1
1588 805.6099468601977 8.297406 0.0 88100.39978611113 87560.255125 0.0 36910.02120833334 87560.255125 4812.813858333334 222578.3642916667 0.0 98258.46319444444 77942.3363777778 87560.255125 -1
1373 806.5074835171763 5.337297 0.0 56615.76848611111 63652.774875 0.0 51825.27312500001 63652.774875 48647.5295 69374.50283333333 0.0 61071.81694444444 52159.72002777778 63652.774875 -1
1216 806.5409103342073 3.4126856 0.0 57699.43982777778 16560.479375000003 0.0 62848.24733333333 16560.479375000003 110250.07215 0.0 0.0 115291.12219444446 107.75746111111113 16560.479375000003 -1
2022 806.6472383624065 10.224903 0.0 58842.909777777786 56527.033625 0.0 68109.81029166667 56527.033625 36444.631583333336 71974.28745833335 0.0 75977.81311111111 41708.00644444444 56527.033625 -1
1245 808.5566507245186 3.8019316 0.0 157714.6817027778 169476.278625 0.0 203895.7370958333 169476.278625 268972.08572083333 276.22229166666665 0.0 262865.46958333324 52563.89382222222 169476.278625 25
1259 808.5566700632012 3.8875055 0.0 102555.402475 89499.341125 0.0 121845.09052916669 89499.341125 185427.69947916665 393.41741666666667 0.0 169237.74341666664 35873.06153333333 89499.341125 25
1859 810.6085701081337 9.33401 0.0 127647.19626388888 135485.236875 0.0 119842.052375 135485.236875 179894.29041666668 83205.246 0.0 185298.9171388889 69995.4753888889 135485.236875 1
2056 810.6752994424019 10.309342 0.0 179451.0052777778 155451.77250000002 0.0 0.0 155451.77250000002 0.0 538353.0158333334 0.0 176667.82805555555 182234.1825 155451.77250000002 4
1506 811.4752051570856 7.3144193 0.0 107293.32862916666 108271.05175 0.0 116829.96483333336 108271.05175 138581.51875 66468.50230416666 0.0 207468.53247222223 7118.124786111111 108271.05175 -1
1254 811.4962546183499 3.87844 0.0 58318.3610875 56205.0875 0.0 85756.30142916666 56205.0875 89016.496025 182.2858083333333 0.0 92238.42753888888 24398.29463611111 56205.0875 -1
1213 811.4963057343017 3.348214 0.0 141558.59419444445 100762.4085 0.0 162332.17491666667 100762.4085 262343.6076666667 0.0 0.0 277999.9519444445 5117.236444444444 100762.4085 -1
1251 812.4994842607615 3.877965 0.0 22166.040555555555 19915.959625 0.0 30070.917375 19915.959625 36427.20429166667 0.0 0.0 37638.10613888889 6693.974972222222 19915.959625 -1
1731 812.5548854712223 8.788384 0.0 2376638.540277777 2467270.85 0.0 2633669.995833333 2467270.85 2473612.408333333 2022633.2166666668 0.0 2602164.3083333336 2151112.7722222223 2467270.85 1 1731.0 SQDG(16:0/16:0); [M+NH4]+ C41H82N1O12S1
1955 812.6167183457655 9.832334 0.0 41716.38748611111 39932.906375 0.0 46423.013333333336 39932.906375 17438.10141666667 61288.04770833333 0.0 64924.79474999999 18507.980222222224 39932.906375 -1
2228 812.6548976690598 10.799531 0.0 429989.6805555556 442206.66875 0.0 477555.75666666665 442206.66875 267049.505 545363.7799999999 0.0 409833.0361111111 450146.325 442206.66875 4
1971 812.6908155756421 9.950478 0.0 94607.54913194444 98430.848375 0.0 85806.72079166667 98430.848375 22671.96639583333 175343.96020833333 0.0 99634.14118055555 89580.95708333333 98430.848375 4
1531 813.490858861069 7.862522 0.0 378261.7647569445 405657.89375 0.0 313863.0452083333 405657.89375 323519.70406250004 497402.545 0.0 496549.4663888889 259974.063125 405657.89375 -1
1255 813.5118304156449 3.8814564 0.0 700043.7400763888 753989.815 0.0 903328.5545833332 753989.815 1160270.42525 36532.24039583334 0.0 1012279.697102778 387807.78305 753989.815 7
2184 813.56736526094 10.723294 0.0 273791.8904305555 274178.56625 0.0 420205.6691666666 274178.56625 397129.86875 4040.133375 0.0 189297.6535 358286.1273611111 274178.56625 -1 2184.0 Pyropheophytin a
1857 815.5637956257715 9.330401 0.0 256802.96997222223 273384.03625 0.0 245508.9205 273384.03625 334596.0123333333 190303.97708333333 0.0 352436.3647222223 161169.57522222225 273384.03625 7
2009 816.6556120441998 10.142222 0.0 228317.948875 231237.08375 0.0 273952.0316666667 231237.08375 224610.9395 186390.8754583333 0.0 282192.6119444444 174443.28580555558 231237.08375 43
1728 817.5102566526114 8.783379 0.0 293140.95416666666 298142.0775 0.0 314261.42041666666 298142.0775 306457.9216666667 258703.52041666667 0.0 304898.4633333333 281383.44500000007 298142.0775 -1
2250 818.6865762349364 10.870392 0.0 94198.30886111112 101135.418125 0.0 108850.633125 101135.418125 86526.152625 87218.14083333332 0.0 111340.06869444445 77056.54902777779 101135.418125 22
1998 819.603648912293 10.053852 0.0 34168.88730555555 24198.113875 0.0 3823.3225416666655 24198.113875 0.0 98683.33937500004 0.0 50804.96225 17532.81236111111 24198.113875 -1
1535 820.5929132298647 7.8645687 0.0 234798.7162777778 183881.23625 0.0 163922.2307916667 183881.23625 186861.9464583333 353611.97158333333 0.0 377478.07416666666 92119.3583888889 183881.23625 -1
1958 820.6273153983219 9.86116 0.0 172480.0954722222 177060.16625 0.0 204783.3798333333 177060.16625 142691.93295833332 169964.97362499998 0.0 229385.58277777772 115574.60816666669 177060.16625 -1
1372 822.4813978697133 5.3359175 0.0 450169.3029166667 480654.6875 0.0 427520.1579166667 480654.6875 403680.13833333337 519307.6125 0.0 437624.4255555556 462714.1802777777 480654.6875 -1
1089 824.5514672182358 2.5893962 0.0 33977.6233875 20690.279312500003 0.0 43108.6745375 20690.279312500003 58824.19562499999 0.0 0.0 65073.68088888889 2881.565886111111 20690.279312500003 62
2139 824.6908920713357 10.592348 0.0 123943.31348611112 147932.52250000002 0.0 246820.99191666665 147932.52250000002 110986.57091666666 14022.377625 0.0 192397.2998055556 55489.32716666667 147932.52250000002 4
1727 826.6704457800884 8.782927 0.0 68845.23550000001 42277.706125 0.0 0.0 42277.706125 0.0 206535.7065 0.0 82764.11916666666 54926.35183333334 42277.706125 -1
1993 826.7068523452018 10.041711 0.0 78167.73095833333 63360.044 0.0 12601.185458333332 63360.044 1293.2975833333333 220608.70983333336 0.0 110586.80769444443 45748.65422222224 63360.044 4
978 827.4908782270205 2.0231252 0.0 20254.66158888889 12187.3105375 0.0 22753.579058333333 12187.3105375 38010.40570833333 0.0 0.0 38992.16530555554 1517.1578722222223 12187.3105375 -1
1769 828.5594765228694 8.929689 0.0 166692.94523611112 151912.29375 0.0 210395.971375 151912.29375 91946.17225 197736.6920833333 0.0 170862.85341666668 162523.03705555556 151912.29375 1
1257 829.4835250647914 3.8851993 0.0 59617.74789444445 51518.11 0.0 75207.508 51518.11 103645.73568333332 0.0 0.0 88280.86272222223 30954.63306666667 51518.11 -1
737 829.5066529352512 1.3548698 0.0 41665.03852916667 21623.667525 0.0 39590.10935 21623.667525 85405.0062375 0.0 0.0 70606.23163888889 12723.845419444444 21623.667525 -1
1090 829.5067972440429 2.5906591 0.0 58911.19645277778 43593.41075 0.0 78347.01644166667 43593.41075 98386.57291666669 0.0 0.0 108639.67511111112 9182.717794444445 43593.41075 -1
1370 829.5834706971888 5.335498 0.0 195764.96079166667 204601.66875 0.0 185003.49979166663 204601.66875 177002.33425 225289.0483333333 0.0 190070.30652777772 201459.61505555557 204601.66875 -1
2066 830.6713928862104 10.336742 0.0 153857.05905555555 164261.90999999997 0.0 199937.2010833333 164261.90999999997 147183.62766666667 114450.34841666667 0.0 174262.45863888887 133451.65947222224 164261.90999999997 43
2239 830.68680128701 10.865367 0.0 165374.27318055558 165249.25 0.0 189856.44458333333 165249.25 127379.86204166668 178886.5129166667 0.0 186966.2668611111 143782.27950000003 165249.25 116
2091 832.2406490157427 10.430087 81631.20833333333 308220.18309722224 343049.12875 81631.20833333333 527904.7475 343049.12875 353721.3060416667 43034.49575 81631.20833333333 159922.36152777777 456518.0046666667 343049.12875 3
2265 832.7021042063261 10.903692 0.0 1056309.87625 1061614.77 0.0 1065725.4420833334 1061614.77 971782.9804166668 1131421.20625 0.0 1028390.8594444444 1084228.8930555554 1061614.77 22
2089 833.241598970959 10.43001 68836.1475 234856.33593055556 258423.325 68836.1475 401406.574125 258423.325 276799.67770833336 26362.75595833333 68836.1475 115764.42183333334 353948.2500277778 258423.325 3
1552 833.5172210932054 8.008378 0.0 87526.36720138889 90725.443125 0.0 57388.440875 90725.443125 51318.50672916666 153872.154 0.0 99633.74797222222 75418.98643055555 90725.443125 1
1537 834.5393502164173 7.870658 0.0 812077.42375 824894.9237500001 0.0 819632.7158333333 824894.9237500001 661132.74375 955466.8116666664 0.0 994772.59 629382.2575000001 824894.9237500001 1 1537.0 SQDG(16:0/18:3); [M+NH4]+ C43H80N1O12S1
74 836.2563544225686 0.58877575 0.0 725280.6513888888 781826.29125 0.0 721068.2212500001 781826.29125 749980.2583333334 704793.4745833334 0.0 532855.6866666669 917705.616111111 781826.29125 49
1600 836.5550078072563 8.350177 0.0 314676.9684722222 327814.46375 0.0 367353.9733333333 327814.46375 391529.2504166667 185147.68166666664 0.0 383447.9688888888 245905.96805555548 327814.46375 1 1600.0 SQDG(16:0/18:2); [M+NH4]+ C43H82N1O12S1
2268 837.6573329905449 10.909007 0.0 381675.1661111111 377430.3275 0.0 381911.0129166667 377430.3275 401199.22125 361915.26416666666 0.0 382099.1513888889 381251.1808333333 377430.3275 -1
1753 838.570437608851 8.816822 0.0 344502.863125 365444.65625 0.0 383098.5345833333 365444.65625 453597.9537499999 196812.1010416667 0.0 405293.6155555556 283712.11069444445 365444.65625 1 1753.0 SQDG(16:0/18:1); [M+NH4]+ C43H84N1O12S1
2008 838.6374205839818 10.146614 0.0 157812.85341666665 162360.31624999997 0.0 181042.37333333335 162360.31624999997 153986.40708333335 138409.77983333333 0.0 198332.88583333333 117292.82099999997 162360.31624999997 -1
1541 839.4946475757407 7.876015 0.0 77493.99495833334 80213.53262499999 0.0 78991.28975 80213.53262499999 54450.9895 99039.705625 0.0 96280.61102777778 58707.378888888896 80213.53262499999 -1
2098 844.6868577879846 10.444822 0.0 1394190.1788888888 1430465.35 0.0 1650583.7875 1430465.35 1289166.7708333333 1242819.9783333333 0.0 1586427.6261111111 1201952.7316666665 1430465.35 43
2331 848.7697104764502 11.266334 51001.90166666667 77211.74041666667 68311.47 51001.90166666667 69139.751375 68311.47 71324.94783333332 91170.52204166669 51001.90166666667 71981.96613888889 82441.51469444446 68311.47 1 2331.0 TG(16:0/16:0/18:2); [M+NH4]+ C53H102N1O6
1553 850.543780777811 8.009863 0.0 614833.6668055556 653087.13625 0.0 460144.45125 653087.13625 411432.69 972923.8591666664 0.0 681174.2541666668 548493.0794444444 653087.13625 1
38 851.2173009387227 0.5877726 0.0 208158.44027777776 201050.37125 0.0 205615.68833333327 201050.37125 196329.42166666663 222530.2108333333 0.0 204125.1930555556 212191.6875 201050.37125 -1
49 852.2509859219077 0.583953 0.0 822493.3036111111 860731.70625 0.0 820280.4716666667 860731.70625 809878.2275 837321.2116666666 0.0 631791.6447222222 1013194.9625 860731.70625 49
1628 852.5594166618876 8.472059 0.0 280104.551125 300823.5325 0.0 235328.0710833333 300823.5325 237340.5314583333 367645.0508333333 0.0 269189.36266666674 291019.7395833333 300823.5325 1
2122 852.6711342881903 10.565803 0.0 91787.08470833332 86930.2075 0.0 109994.192875 86930.2075 52451.75529166666 112915.30595833332 0.0 116370.1832222222 67203.98619444443 86930.2075 116
1781 854.5750440886718 8.952436 0.0 162773.0411111111 167373.91499999998 0.0 150007.89795833334 167373.91499999998 164962.86175 173348.363625 0.0 147016.33558333336 178529.74663888893 167373.91499999998 1
2154 854.6862128114572 10.626187 0.0 641990.333611111 645643.36125 0.0 686392.4258333333 645643.36125 450453.715 789124.86 0.0 631516.2194444444 652464.4477777777 645643.36125 22
1555 855.4989461997075 8.011582 0.0 154701.97570833334 163104.98 0.0 109488.160375 163104.98 101403.02195833332 253214.74479166663 0.0 171601.24283333332 137802.70858333335 163104.98 -1
1383 856.5235562450698 5.5305576 0.0 38569.66707361111 37585.34225 0.0 23068.435262500003 37585.34225 18304.068125 74336.49783333333 0.0 51748.61820833334 25390.71593888889 37585.34225 1
2198 856.702146617256 10.767746 0.0 348147.4895833333 365556.99 0.0 379061.29708333337 365556.99 255223.72 410157.4516666667 0.0 306624.3094444445 389670.6697222222 365556.99 22
2117 858.7022988161459 10.555194 0.0 271299.15908333333 291013.37749999994 0.0 321209.8458333334 291013.37749999994 235934.831 256752.8004166667 0.0 284448.99 258149.3281666667 291013.37749999994 43
2261 858.7176926490804 10.8965025 0.0 201556.62540277775 216930.34875 0.0 224398.7 216930.34875 173726.61583333334 206544.560375 0.0 174524.43969444447 228588.8111111111 216930.34875 22
2155 859.6417621043844 10.627598 0.0 277762.2905555556 287034.48375 0.0 263766.8795833333 287034.48375 217585.02708333332 351934.965 0.0 264761.1966666666 290763.3844444444 287034.48375 -1
2101 866.6684970202183 10.4521475 0.0 360783.97625 372843.61375 0.0 413243.1445833333 372843.61375 360430.9170833333 308677.8670833334 0.0 394924.90444444446 326643.0480555556 372843.61375 -1
47 868.2449046639189 0.5825461 0.0 860078.4826388889 911043.355 0.0 867264.49125 911043.355 849442.4225 863528.5341666667 0.0 787510.2141666667 932646.7511111113 911043.355 49
2289 868.7383855827817 10.984695 0.0 473521.5100416666 453646.45875 0.0 137409.4035 453646.45875 110021.52204166666 1173133.6045833332 0.0 417820.8624166667 529222.1576666667 453646.45875 1 2289.0 TG(16:0/18:3/18:3); [M+NH4]+ C55H98N1O6
2312 870.7537106013876 11.073513 0.0 294095.9627638889 262821.85250000004 0.0 80351.86679166666 262821.85250000004 77065.33150000001 724870.69 0.0 239384.11433333333 348807.8111944444 262821.85250000004 1 2312.0 TG(16:0/18:2/18:3); [M+NH4]+ C55H100N1O6
2077 871.5727454203504 10.390548 0.0 38741708.375 38992465.75 0.0 38738968.54166666 38992465.75 34963424.333333336 42522732.25 0.0 40552871.80555555 36930544.94444445 38992465.75 20 2077.0 Pheophytin a
1400 872.5279706182249 5.6768193 0.0 23885.351973611112 19629.089625 0.0 12542.931083333337 19629.089625 1657.8916083333334 57455.23322916668 0.0 25639.81920555556 22130.88474166667 19629.089625 1
2163 872.7181928294182 10.646027 0.0 262250.9155555556 269388.71875 0.0 322628.93541666673 269388.71875 230517.63916666663 233606.17208333328 0.0 296449.86416666664 228051.96694444443 269388.71875 43
2288 872.7331326446036 10.983258 0.0 260014.15001388887 260726.55875 0.0 305346.065 260726.55875 191682.792125 283013.5929166667 0.0 287519.0544444445 232509.2455833333 260726.55875 22
2324 872.7695278031806 11.167721 51221.55783333333 209518.9461388889 174522.16625 51221.55783333333 125720.49837499998 174522.16625 136975.35212499998 365860.9879166667 51221.55783333333 163853.30336111115 255184.5889166667 174522.16625 1 2324.0 TG(16:0/18:2/18:2); [M+NH4]+ C55H102N1O6
2290 873.6934226148817 10.989045 0.0 77077.56316666667 75559.61825 0.0 3964.181333333333 75559.61825 2566.0387916666664 224702.469375 0.0 73384.95533333333 80770.17099999999 75559.61825 22
2330 874.7851220144814 11.26019 83869.57266666666 127837.2486388889 120062.825 83869.57266666666 102685.423125 120062.825 111586.4175 169239.90529166666 83869.57266666666 113137.86938888888 142536.62788888888 120062.825 1 2330.0 TAG (16:0/18:1/18:2)
2314 875.7090174048977 11.077754 0.0 47253.03290277778 27824.709 0.0 1015.5210416666667 27824.709 569.8696666666666 140173.70799999998 0.0 36899.14852777778 57606.91727777777 27824.709 -1
2336 876.8009537114914 11.353902 127050.83999999998 127979.78756944448 133292.005625 127050.83999999998 125359.03395833333 133292.005625 121763.86691666668 136816.4618333333 127050.83999999998 125708.80238888889 130250.77275 133292.005625 1 2336.0 TAG (16:0/18:1/18:1)
1556 877.4810834396112 8.01198 0.0 63825.39347222223 61728.615625000006 0.0 40193.87320833333 61728.615625000006 40653.038375 110629.26883333334 0.0 73258.84588888889 54391.94105555554 61728.615625000006 -1
2291 877.6884796259675 10.989553 0.0 109750.29419444445 110473.198625 0.0 134690.26991666667 110473.198625 95195.688875 99364.92379166668 0.0 126631.57227777776 92869.0161111111 110473.198625 -1
40 884.2395093681338 0.5807376 0.0 435133.5826388889 433812.265 0.0 455534.6508333333 433812.265 426509.8666666666 423356.2304166667 0.0 535086.1102777779 335181.05499999993 433812.265 49
2095 884.7327688412072 10.449711 0.0 31366.092256944445 26571.543875000003 0.0 43959.58408333333 26571.543875000003 42310.88489583334 7827.807791666666 0.0 22048.03218055556 40684.15233333333 26571.543875000003 1
1869 885.5521283005335 9.374896 0.0 1833424.615277778 1773419.2625 0.0 1798270.2058333333 1773419.2625 1929530.4750000003 1772473.1649999998 0.0 1985036.6677777776 1681812.562777778 1773419.2625 20
1907 885.5522165786764 9.540374 0.0 192243.5133888889 204604.0155 0.0 207602.08016666668 204604.0155 170999.1655 198129.2945 0.0 189658.0575 194828.96927777777 204604.0155 20
1914 887.5654909454365 9.589919 0.0 99219.27984722222 101032.443375 0.0 152411.91929166668 101032.443375 120059.08433333336 25186.835916666667 0.0 130726.67174999998 67711.88794444445 101032.443375 -1
1773 887.5676054775793 8.944939 0.0 52443.051625 49346.09725 0.0 81166.34579166667 49346.09725 71576.75633333332 4586.05275 0.0 75534.41216666666 29351.69108333333 49346.09725 20
2049 887.5677824982446 10.285221 0.0 3091862.4760000003 3254849.95 0.0 3996381.01125 3254849.95 5110449.870833334 168756.54591666666 0.0 2892005.9566666665 3291718.995333334 3254849.95 -1
2176 888.7075060183435 10.694376 0.0 431101.1106527778 409443.27625 0.0 96041.933875 409443.27625 52251.7085 1145009.6895833332 0.0 566359.8391944445 295842.38211111113 409443.27625 1
2192 890.7227624914041 10.765394 0.0 3133091.643888889 3076551.1500000004 0.0 675994.8875000001 3076551.1500000004 584478.4275 8138801.616666667 0.0 3057733.334444444 3208449.9533333336 3076551.1500000004 1 2192.0 TG(18:3/18:3/18:3); [M+NH4]+ C57H96N1O6
2191 891.726383005791 10.763276 0.0 1859049.8459722225 1845167.4 0.0 380428.465 1845167.4 354496.2395833333 4842224.833333333 0.0 1817986.8825 1900112.8094444445 1845167.4 1
2248 892.7377929238277 10.872492 0.0 1718220.2765277778 1640224.55 0.0 394394.6408333333 1640224.55 380181.70125 4380084.4875 0.0 1448554.1319444445 1987886.421111111 1640224.55 1 2248.0 TG(18:2/18:2/18:4); [M+NH4]+ C57H98N1O6
1891 893.5421846409727 9.488729 0.0 1360343.3075694444 1187183.0499999998 0.0 828393.2195833334 1187183.0499999998 518523.550625 2734113.1525 0.0 1587962.219722222 1132724.3954166668 1187183.0499999998 20 1891.0 Chlorophyll a
2075 893.554675278206 10.390345 0.0 977822.0008333334 989886.33625 0.0 948033.4195833332 989886.33625 956750.9670833334 1028681.6158333332 0.0 1012645.1533333332 942998.8483333332 989886.33625 13
2173 893.6627547833003 10.690376 0.0 77470.5662361111 86290.235375 0.0 1007.4682916666668 86290.235375 0.0 231404.23041666663 0.0 105860.65719444444 49080.475277777776 86290.235375 51
2194 893.7348259571512 10.789434 0.0 94149.302875 101164.4165 0.0 3221.263375 101164.4165 3452.915625 275773.729625 0.0 90317.54038888888 97981.0653611111 101164.4165 1
2254 893.7420103910646 10.87543 0.0 918623.1288055556 925035.24625 0.0 226902.85125 925035.24625 207438.856 2321527.6791666667 0.0 759432.9703888888 1077813.2872222224 925035.24625 1
2284 894.7531044743512 10.971064 0.0 648457.043236111 562196.5075000001 0.0 164975.93875 562196.5075000001 188148.048875 1592247.142083333 0.0 455997.4334166667 840916.6530555557 562196.5075000001 1 2284.0 TG(18:2/18:2/18:3); [M+NH4]+ C57H100N1O6
2190 895.6779769370501 10.76185 0.0 509916.8202916666 587882.79375 0.0 113045.27154166666 587882.79375 117760.05433333332 1298945.135 0.0 499949.5258055555 519884.1147777776 587882.79375 51
2283 895.7574605155023 10.972423 0.0 309729.0913888889 277729.76875 0.0 77331.57754166667 277729.76875 88545.69495833333 763310.0016666666 0.0 221253.99361111116 398204.18916666665 277729.76875 1
2310 896.7688816833032 11.066142 57787.975 359811.3033888889 376431.845 57787.975 146548.73816666668 376431.845 167935.33908333335 764949.8329166666 57787.975 277962.68538888893 441659.92138888896 376431.845 1 2310.0 TG(18:1/18:2/18:3); [M+NH4]+ C57H102N1O6
2242 897.693282672175 10.870378 0.0 257244.3426527778 274989.92500000005 0.0 33923.67816666667 274989.92500000005 45733.37437499999 692075.9754166667 0.0 220306.6153333333 294182.0699722222 274989.92500000005 51
2322 898.784728378756 11.161359 64584.59133333334 197005.5427361111 194674.96 64584.59133333334 127162.42345833332 194674.96 131934.58141666665 331919.6233333333 64584.59133333334 171768.72044444445 222242.36502777776 194674.96 1 2322.0 TAG (18:1/18:2/18:2)
2285 899.7089896431542 10.97295 0.0 82845.83259722224 81790.211375 0.0 3079.6404583333333 81790.211375 5887.062000000001 239570.7953333333 0.0 60728.02147222221 104963.64372222224 81790.211375 51
2329 900.8007671823424 11.257334 77176.73433333334 122355.303875 104957.880875 77176.73433333334 98117.37395833332 104957.880875 107532.07620833332 161416.46145833333 77176.73433333334 111959.48958333331 132751.11816666665 104957.880875 1
2041 903.5626577207928 10.286228 0.0 715233.7404166667 720844.9924999999 0.0 927549.1504166666 720844.9924999999 1217157.0183333333 995.0525 0.0 820044.945 610422.5358333334 720844.9924999999 77
2044 904.5659459113282 10.286006 0.0 428313.3919444445 430400.2687500001 0.0 554604.4704166666 430400.2687500001 730335.7054166667 0.0 0.0 486523.0408333333 370103.7430555556 430400.2687500001 77
1521 905.578470352412 7.8126 0.0 107767.1300111111 123207.0275 0.0 142577.939125 123207.0275 175908.61758333337 4814.8333250000005 0.0 155252.78182777774 60281.478194444455 123207.0275 20
2131 906.258915437261 10.583833 60732.559166666666 424836.28302777774 462369.06625 60732.559166666666 753692.5235833334 462369.06625 505295.0446249999 15521.280875000002 60732.559166666666 205911.1349444445 643761.4311111111 462369.06625 3
1981 906.7180695004782 9.963112 0.0 200866.13404166664 219400.25125000003 0.0 203873.9110833333 219400.25125000003 203780.05025 194944.44079166665 0.0 179189.41283333336 222542.85525 219400.25125000003 1
2052 906.7185076020966 10.291523 0.0 69477.50931527778 61073.081375 0.0 10955.550279166666 61073.081375 5983.276375 191493.7012916667 0.0 55177.68666666667 83777.3319638889 61073.081375 1
2123 907.2597311855482 10.585222 44223.036666666674 360528.0709861111 398417.52125 44223.036666666674 644283.938 398417.52125 430119.4583333333 7180.816625 44223.036666666674 171889.7126388889 549166.4293333333 398417.52125 3
1733 907.5212778865606 8.790628 0.0 193791.89872222225 192311.76375 0.0 288787.43429166666 192311.76375 154011.88141666667 138576.38045833333 0.0 222727.1741388889 164856.62330555555 192311.76375 20
1666 907.5215573830126 8.528586 0.0 2887542.8470833334 2979157.6 0.0 3746373.3458333337 2979157.6 2587100.3329166663 2329154.8625000003 0.0 3659491.325 2115594.369166666 2979157.6 20
1870 907.5340115962856 9.378441 0.0 283514.84156944446 277304.6825 0.0 272493.671375 277304.6825 305072.5029166667 272978.35041666665 0.0 300362.2475833333 266667.4355555556 277304.6825 13
1735 908.5242138230332 8.79092 0.0 129653.07443055556 128261.477 0.0 195873.8997083333 128261.477 95212.87479166668 97872.44879166668 0.0 145738.7070277778 113567.44183333332 128261.477 20
2025 908.7330046717284 10.240959 0.0 104369.21036111112 110019.29125 0.0 110489.37658333332 110019.29125 117763.60708333337 84854.64741666666 0.0 77616.41002777778 131122.01069444444 110019.29125 1
2309 908.769929744074 11.057048 0.0 77100.85077777778 64313.33475 0.0 2148.3165416666666 64313.33475 505.14525 228649.0905416667 0.0 81077.72977777779 73123.97177777777 64313.33475 1 2309.0 TG(18:3/18:3/19:1); [M+NH4]+ C58H102N1O6
2051 909.5498978821712 10.289353 0.0 407381.924375 443650.38875 0.0 526413.015 443650.38875 691026.4291666667 4706.3289583333335 0.0 376017.93588888895 438745.9128611111 443650.38875 -1
1881 910.6460028312422 9.477811 0.0 518156.1364861111 527052.4337500001 0.0 463229.30862500006 527052.4337500001 629828.3679166667 461410.73291666666 0.0 536030.3538055555 500281.9191666667 527052.4337500001 1
2090 910.7492798087972 10.432661 0.0 34686.056208333335 26393.923 0.0 36263.039541666665 26393.923 58420.01291666667 9375.116166666669 0.0 14870.62402777778 54501.48838888889 26393.923 1
2193 911.6522162223798 10.766639 0.0 54988.26630555555 56586.85799999999 0.0 0.0 56586.85799999999 0.0 164964.79891666668 0.0 56098.065388888885 53878.46722222221 56586.85799999999 -1
1980 911.673079723572 9.9613695 0.0 246971.54016666667 256628.41125 0.0 253522.01304166668 256628.41125 263685.3222916667 223707.2851666667 0.0 224093.20652777783 269849.8738055556 256628.41125 51
2023 913.6883712255718 10.229417 0.0 86326.55915277777 96293.869625 0.0 92579.69820833331 96293.869625 105083.98379166664 61315.99545833334 0.0 66817.53619444444 105835.58211111111 96293.869625 -1
1890 915.5271196104824 9.488924 0.0 143413.059125 141794.57375 0.0 89741.93 141794.57375 43393.56175 297103.685625 0.0 176776.61250000002 110049.50575 141794.57375 87
1879 915.6009560220488 9.475065 0.0 767141.2583333333 786083.8200000001 0.0 704696.6858333334 786083.8200000001 969003.2945833332 627723.7945833333 0.0 794328.3663888888 739954.1502777777 786083.8200000001 87
1483 915.741216687322 6.9377656 0.0 140464.027875 142630.34249999997 0.0 156905.27875 142630.34249999997 137387.61341666666 127099.19145833331 0.0 188702.3768333333 92225.67891666669 142630.34249999997 -1
1892 916.5300274794312 9.489139 0.0 94604.06573611112 84713.556125 0.0 52523.77304166666 84713.556125 20752.443916666667 210535.98025 0.0 113290.59066666669 75917.54080555556 84713.556125 87
2172 916.739064965214 10.693971 0.0 58155.41748611111 37168.859 0.0 367.0328750000001 37168.859 0.0 174099.21958333332 0.0 78697.80011111111 37613.03486111111 37168.859 -1
2189 918.7543393262332 10.763278 0.0 403043.83804166666 441388.13 0.0 65679.67875 441388.13 64049.923291666666 1079401.9120833334 0.0 385077.3998888888 421010.2761944444 441388.13 -1
2247 920.769241999306 10.871929 0.0 196372.27209722225 169888.65125 0.0 17158.25775 169888.65125 16439.407291666666 555519.15125 0.0 163000.6121944444 229743.932 169888.65125 -1
1625 927.6681715943818 8.43289 0.0 44331.287277777774 41969.8105 0.0 52642.22004166667 41969.8105 80351.64179166667 0.0 0.0 39261.19488888889 49401.37966666667 41969.8105 -1
1680 929.5034810226778 8.539334 0.0 212244.32188888887 234304.83125 0.0 263020.2280833333 234304.83125 206581.6315 167131.10608333335 0.0 248925.4834722222 175563.16030555556 234304.83125 87
1671 930.5062042052734 8.538912 0.0 147726.36280555555 158958.87874999997 0.0 188132.58270833336 158958.87874999997 139686.764375 115359.74133333332 0.0 176305.48694444442 119147.23866666669 158958.87874999997 87
1584 930.614750596919 8.28047 0.0 184379.7194861111 193594.84125 0.0 221801.65241666665 193594.84125 251506.92391666668 79830.582125 0.0 326678.5875 42080.85147222222 193594.84125 1
1647 932.6302328685492 8.50861 0.0 2852568.816666667 2917324.9125 0.0 2734738.645833333 2917324.9125 2827865.033333333 2995102.770833333 0.0 3518681.6500000004 2186455.9833333334 2917324.9125 1
2197 932.7700426976072 10.768005 0.0 161472.32750694442 172352.61 0.0 8089.979729166666 172352.61 7289.493208333333 469037.5095833333 0.0 158106.65266666666 164838.0023472222 172352.61 -1
1774 934.6459088475342 8.943985 0.0 448612.3523611112 443769.3675 0.0 442192.51333333337 443769.3675 526902.5183333333 376742.0254166666 0.0 474703.1991666667 422521.50555555546 443769.3675 1
2249 934.785364762955 10.873412 0.0 77673.69886111112 69983.297375 0.0 487.0094166666667 69983.297375 1704.1646666666668 230829.9225 0.0 61818.663888888885 93528.73383333332 69983.297375 -1
1585 935.5699415843698 8.28551 0.0 330753.61724305555 338300.54 0.0 385376.1614583333 338300.54 442136.2805208333 164748.40975 0.0 569275.7225000001 92231.51198611112 338300.54 7
1651 935.6394363954396 8.507791 0.0 86274.65497222223 101059.774375 0.0 83366.200375 101059.774375 82820.85333333333 92636.91120833332 0.0 116753.92375 55795.38619444445 101059.774375 60
1777 935.6493662576648 8.944429 0.0 233400.45623611112 217617.57575 0.0 231741.31041666665 217617.57575 268467.0219583334 199993.03633333332 0.0 248819.3568333333 217981.5556388889 217617.57575 -1
1886 936.6615990028072 9.487108 0.0 212822.91183333332 223744.68875 0.0 173083.86108333335 223744.68875 279154.92291666666 186229.9515 0.0 225115.1826388889 200530.6410277778 223744.68875 1 1886.0 DGDG(16:0/18:1); [M+NH4]+ C49H94N1O15
1638 937.585455320382 8.502675 0.0 3451924.980555556 3658229.55 0.0 3234466.208333333 3658229.55 3430053.6958333333 3691255.0375 0.0 4032175.183333333 2871674.777777778 3658229.55 7
1876 938.7082822023584 9.438795 0.0 18128.21225 0.0 0.0 0.0 0.0 0.0 54384.636750000005 0.0 6771.204805555555 29485.219694444444 0.0 -1
1775 939.6012974265224 8.945064 0.0 429320.27263888885 439305.3475 0.0 409504.88375 439305.3475 487293.0316666667 391162.9025 0.0 454303.5536111111 404336.9916666666 439305.3475 7
1776 940.6045349783252 8.942753 0.0 221404.7789722222 230913.41375 0.0 212263.1183333333 230913.41375 251396.04979166668 200555.16879166663 0.0 236490.89891666663 206318.6590277778 230913.41375 -1
1884 941.6169178295636 9.486063 0.0 330450.1271666667 351635.0575 0.0 282039.8160833333 351635.0575 445978.0341666667 263332.53125 0.0 351159.5075 309740.7468333334 351635.0575 7
2001 943.6324101449444 10.0856905 0.0 60087.81330555556 60760.889500000005 0.0 57375.11225 60760.889500000005 96725.32108333334 26163.006583333336 0.0 66817.87516666666 53357.75144444444 60760.889500000005 7
1416 947.7307125591616 5.941893 0.0 12463.35417638889 3472.583225 0.0 269.81848333333335 3472.583225 925.6784583333332 36194.5655875 0.0 16120.081222222225 8806.627130555553 3472.583225 -1
1341 948.625177098096 5.040173 0.0 141541.24468055554 145687.29249999998 0.0 171339.0373333333 145687.29249999998 253284.69670833336 0.0 0.0 197805.43166666667 85277.05769444443 145687.29249999998 -1
1747 951.6014236392546 8.812853 0.0 121142.96736111112 132382.008 0.0 100733.66095833332 132382.008 81311.124625 181384.1165 0.0 129541.68047222224 112744.25425 132382.008 7
1441 952.59898884377 6.263817 0.0 174935.42137777776 179923.89625 0.0 171557.10414583332 179923.89625 151083.4372375 202165.72275 0.0 297237.5709444445 52633.27181111112 179923.89625 1
1342 953.5805025092033 5.040464 0.0 166793.83882500004 153427.15625 0.0 195156.05814166667 153427.15625 305225.4583333333 0.0 0.0 241093.8005555556 92493.87709444444 153427.15625 7
1472 954.6147170482948 6.8436837 0.0 1298260.495 1322288.375 0.0 856576.8708333335 1322288.375 698827.7783333333 2339376.8358333334 0.0 1617845.514722222 978675.4752777776 1322288.375 1
1442 957.5544841304368 6.267409 0.0 132581.1524472222 128525.86625 0.0 124664.1753625 128525.86625 103265.62752083334 169813.65445833333 0.0 232440.28138888892 32722.02350555556 128525.86625 7
1471 957.6236481246548 6.839653 0.0 25566.968494444445 20954.3729375 0.0 4997.858016666666 20954.3729375 1591.381008333333 70111.66645833333 0.0 37531.18653333334 13602.750455555555 20954.3729375 -1
1657 958.6457717708704 8.515536 0.0 81109.50441666666 88628.04874999999 0.0 52952.492666666665 88628.04874999999 66402.97091666667 123973.04966666666 0.0 72946.58183333332 89272.42700000001 88628.04874999999 1
1470 959.5699601797425 6.8415895 0.0 1049816.730277778 1011899.63 0.0 624591.7191666666 1011899.63 482487.9008333334 2042370.5708333333 0.0 1330522.1536111112 769111.3069444444 1011899.63 7
1826 960.6616018281528 9.1333065 0.0 290361.9306944444 311033.91000000003 0.0 248099.28625 311033.91000000003 249636.83 373349.6758333333 0.0 303639.3972222222 277084.4641666667 311033.91000000003 1
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1654 963.6014042529893 8.5118685 0.0 110498.32220833334 109463.90575 0.0 74638.53091666667 109463.90575 90790.50666666668 166065.92904166668 0.0 90434.47063888887 130562.17377777776 109463.90575 7
1825 965.6167939477411 9.130796 0.0 496123.3277777778 504620.01125 0.0 421703.825 504620.01125 421108.2095833334 645557.94875 0.0 530295.6852777778 461950.9702777778 504620.01125 7
1167 970.6096016565824 2.96261 0.0 84125.4249625 72834.6775 0.0 129295.458375 72834.6775 121139.84325 1940.9732625 0.0 118171.6476472222 50079.20227777777 72834.6775 -1
1772 972.6616982657326 8.941043 0.0 779590.2598611112 818881.955 0.0 721120.5912499999 818881.955 561011.67375 1056638.5145833334 0.0 896977.3786111111 662203.1411111112 818881.955 1
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1469 975.544040895599 6.8353887 0.0 35061.76745694444 22976.891125 0.0 5748.882041666667 22976.891125 3061.419029166667 96375.0013 0.0 50263.19031111111 19860.34460277778 22976.891125 -1
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2182 982.2773102710609 10.701039 38235.64666666667 451802.78688888886 470643.56625 38235.64666666667 794921.5702083333 470643.56625 557785.91 2700.880458333333 38235.64666666667 211283.343 692322.2307777777 470643.56625 3
2153 1028.775953679777 10.624299 0.0 26177.58054166667 8564.908374999999 0.0 37072.00308333334 8564.908374999999 41460.73854166667 0.0 0.0 49072.61316666667 3282.547916666667 8564.908374999999 68
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2278 1202.3349728835217 10.937647 13134.591666666664 210828.92068055557 223312.195 13134.591666666664 366917.699125 223312.195 265569.0629166667 0.0 13134.591666666664 101600.1613611111 320057.68 223312.195 3
2276 1203.3354135508157 10.935672 21002.27533333333 251161.9216111111 262441.76875 21002.27533333333 438426.4469166666 262441.76875 315059.3179166667 0.0 21002.27533333333 122872.3125277778 379451.5306944444 262441.76875 3
2275 1204.3343427853158 10.937638 18815.84833333333 260215.14733333336 244612.55000000005 18815.84833333333 454729.9640833333 244612.55000000005 325915.47791666666 0.0 18815.84833333333 125607.0616111111 394823.2330555556 244612.55000000005 3
2293 1276.353653235281 10.996272 2390.0696666666668 103374.95125 92877.28675 2390.0696666666668 175122.48374999998 92877.28675 135002.37 0.0 2390.0696666666668 47688.56805555555 159061.33444444442 92877.28675 3
2295 1277.354529622586 10.99658 0.0 131058.87119444444 127620.383125 0.0 228626.41525 127620.383125 164550.19833333333 0.0 0.0 64360.47516666667 197757.26722222223 127620.383125 3
2294 1278.3533212568875 10.995831 4840.738 141456.35041666668 141410.45762499998 4840.738 244931.51791666663 141410.45762499998 179437.53333333335 0.0 4840.738 67278.09722222222 215634.60361111112 141410.45762499998 3
1422 1278.720395346348 5.9638414 0.0 14496.664840277776 8240.68255 0.0 8134.640241666667 8240.68255 5972.594883333332 29382.75939583333 0.0 11254.92746111111 17738.402219444444 8240.68255 44
2306 1350.3726866037198 11.050626 0.0 42757.71551388889 14419.789125 0.0 70634.11445833334 14419.789125 57639.03208333333 0.0 0.0 19268.040083333333 66247.39094444444 14419.789125 3
2308 1351.373203555474 11.049527 0.0 56948.02573611112 28750.763625 0.0 96349.56679166669 28750.763625 74494.51041666667 0.0 0.0 27829.699166666665 86066.35230555556 28750.763625 3
2304 1352.3725042527992 11.045653 0.0 65309.80320833334 43954.12125 0.0 115188.01666666666 43954.12125 80741.39295833332 0.0 0.0 33169.34069444444 97450.26572222222 43954.12125 3
2318 1426.3912622168832 11.099961 0.0 19465.338763888885 1292.89825 0.0 26523.473166666663 1292.89825 31872.543125 0.0 0.0 9893.246388888889 29037.43113888889 1292.89825 3
nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00004775216 14764066145 021343 0 ustar root root
667951.9666666667
886592.3902777778
895379.265
667951.9666666667
945607.2645833334
895379.265
904434.0883333334
809735.8179166666
667951.9666666667
910640.9975
862543.7830555555
895379.265
588.4467
2.36
2.36
0
9
0.0
8155.208750000001
0.0
0.0
0.0
0.0
24465.62625
0.0
0.0
16310.4175
0.0
0.0
175.1482
2.73
2.73
0
62
0.0
85900.10622222222
88850.7995
0.0
102995.202
88850.7995
65328.70679166666
89376.409875
0.0
103440.1350277778
68360.07741666668
88850.7995
569.4324
3.47
3.47
0
8
0.0
85153.76391666668
83538.554375
0.0
130435.34691666666
83538.554375
108099.94254166668
16926.002291666668
0.0
118857.72377222223
51449.80406111112
83538.554375
377.2836
5.0
5.0
0
8
0.0
123943.31348611112
147932.52250000002
0.0
246820.99191666665
147932.52250000002
110986.57091666666
14022.377625
0.0
192397.2998055556
55489.32716666667
147932.52250000002
824.6909
10.59
10.59
0
4
0.0
13544.592927777778
5622.715
0.0
3413.8331791666665
5622.715
11454.2070625
25765.738541666666
0.0
20525.332175000003
6563.853680555556
5622.715
286.1259
0.91
0.91
0
31
100323.78833333332
176195.12455555555
148986.27999999997
100323.78833333332
159831.91083333333
148986.27999999997
177517.92325
191235.53958333333
100323.78833333332
183079.8700277778
169310.3790833333
148986.27999999997
708.5112
9.74
9.74
0
58
35886.43666666667
537075.4149166667
531332.18625
35886.43666666667
364.4239166666667
531332.18625
1610861.8208333335
0.0
35886.43666666667
1058073.810388889
16077.019444444442
531332.18625
352.3208
1.68
1.68
0
4
0.0
613570.4034722222
647226.56125
0.0
545760.1870833334
647226.56125
916492.3175
378458.7058333333
0.0
838625.6863888889
388515.1205555556
647226.56125
770.5767
8.89
8.89
0
1
0.0
7981.465972222223
0.0
0.0
0.0
0.0
23944.39791666667
0.0
0.0
15962.931944444446
0.0
0.0
380.3521
2.37
2.37
0
4
0.0
155724.71437499998
159579.03249999997
0.0
134728.364
159579.03249999997
95112.229
237333.550125
0.0
238072.57361111112
73376.85513888887
159579.03249999997
760.5119
7.85
7.85
0
1
0.0
79216.21763888889
49620.51275
0.0
0.0
49620.51275
237648.65291666667
0.0
0.0
156338.90277777778
2093.5325
49620.51275
336.3259
2.31
2.31
0
4
0.0
82845.83259722224
81790.211375
0.0
3079.6404583333333
81790.211375
5887.062000000001
239570.7953333333
0.0
60728.02147222221
104963.64372222224
81790.211375
899.709
10.97
10.97
0
51
0.0
18049.818055555555
0.0
0.0
0.0
0.0
54149.45416666666
0.0
0.0
36099.63611111111
0.0
0.0
338.3415
2.04
2.04
0
4
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
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-
9463175.075
51499459.05555555
53374435.5
9463175.075
48590228.5
53374435.5
50934390.083333336
54973758.583333336
9463175.075
52965907.61111111
50033010.5
53374435.5
274.274
0.85
0.85
0
19
Massbank:LU030803 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol
CCCCCCCCCCCCN(CCO)CCO
1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
0.0
12916.80638888889
0.0
0.0
0.0
0.0
38750.41916666667
0.0
0.0
25833.61277777778
0.0
0.0
335.2942
1.67
1.67
0
4
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CC(CCOC(C)=O)CCC1C(C)(O)CCC2C(C)(C)CCCC12C
InChI=1S/C22H40O3/c1-16(11-15-25-17(2)23)8-9-19-21(5)13-7-12-20(3,4)18(21)10-14-22(19,6)24/h16,18-19,24H,7-15H2,1-6H3
1044.4487333333334
64605.813055555554
38930.068125
1044.4487333333334
0.0
38930.068125
193817.43916666668
0.0
1044.4487333333334
113877.90555555555
15333.720555555554
38930.068125
366.3729
7.51
7.51
0
4
0.0
891968.7227916666
958476.30125
0.0
1338905.4083333332
958476.30125
1281733.3608333336
55267.39920833334
0.0
926038.9357499998
857898.5098333333
958476.30125
291.1952
0.7
0.7
0
48
0.0
725280.6513888888
781826.29125
0.0
721068.2212500001
781826.29125
749980.2583333334
704793.4745833334
0.0
532855.6866666669
917705.616111111
781826.29125
836.2564
0.59
0.59
0
49
0.0
1833424.615277778
1773419.2625
0.0
1798270.2058333333
1773419.2625
1929530.4750000003
1772473.1649999998
0.0
1985036.6677777776
1681812.562777778
1773419.2625
885.5521
9.37
9.37
0
20
0.0
9793.105591666666
5659.6555125
0.0
6392.140470833333
5659.6555125
6621.830133333333
16365.346170833334
0.0
12210.229469444444
7375.981713888888
5659.6555125
352.3055
1.16
1.16
0
19
0.0
6207.6475
0.0
0.0
0.0
0.0
18622.9425
0.0
0.0
12415.295
0.0
0.0
793.6273
3.04
3.04
0
28
0.0
619730.7221527777
671118.72125
0.0
968391.2675
671118.72125
860473.0745833333
30327.824375
0.0
645502.8763888889
593958.5679166666
671118.72125
309.2057
0.7
0.7
0
48
12409.282666666666
31648.109722222227
0.0
12409.282666666666
0.0
0.0
94944.32916666668
0.0
12409.282666666666
63296.21944444445
0.0
0.0
230.175
0.66
0.66
0
16
27761.60293333333
278615.48431944445
305486.65125
27761.60293333333
268251.8381666667
305486.65125
266732.57937500003
300862.03541666665
27761.60293333333
276252.65127777774
280978.31736111105
305486.65125
289.2929
0.94
0.94
0
19
26590.946666666667
0.0
0.0
26590.946666666667
0.0
0.0
0.0
0.0
26590.946666666667
0.0
0.0
0.0
206.1467
0.74
0.74
0
2
0.0
234323.216125
251501.1125
0.0
198892.59625000003
251501.1125
100213.91879166669
403863.1333333333
0.0
192762.5960555556
275883.8361944444
251501.1125
714.5065
8.37
8.37
0
1
0.0
334014.1742916667
352430.53500000003
0.0
5074.894125
352430.53500000003
0.0
996967.62875
0.0
351303.118
316725.23058333324
352430.53500000003
747.6073
10.34
10.34
0
4
0.0
20332.90454583333
4278.304174999999
0.0
204.7408458333333
4278.304174999999
0.0
60793.97279166667
0.0
15808.801675
24857.007416666667
4278.304174999999
629.2604
1.34
1.34
0
79
0.0
132581.1524472222
128525.86625
0.0
124664.1753625
128525.86625
103265.62752083334
169813.65445833333
0.0
232440.28138888892
32722.02350555556
128525.86625
957.5545
6.27
6.27
0
7
63324.45733333333
364492.76193888887
481918.29875
63324.45733333333
34102.80322916667
481918.29875
1012975.5443583332
46399.93822916667
63324.45733333333
675587.7432499999
53397.78062777777
481918.29875
431.3841
2.73
2.73
0
16
0.0
260014.15001388887
260726.55875
0.0
305346.065
260726.55875
191682.792125
283013.5929166667
0.0
287519.0544444445
232509.2455833333
260726.55875
872.7331
10.98
10.98
0
22
38260.4955
80965.39353055556
90711.1655
38260.4955
2088.5762708333336
90711.1655
240284.0649875
523.5393333333333
38260.4955
138346.49899722222
23584.28806388889
90711.1655
336.3259
4.36
4.36
0
4
0.0
1360343.3075694444
1187183.0499999998
0.0
828393.2195833334
1187183.0499999998
518523.550625
2734113.1525
0.0
1587962.219722222
1132724.3954166668
1187183.0499999998
893.5422
9.49
9.49
0
20
Chlorophyll a
nan
nan
0.0
164798.45056111112
162323.445625
0.0
95845.130975
162323.445625
58145.332375
340404.88833333337
0.0
204438.2072222222
125158.6939
162323.445625
714.5065
8.67
8.67
0
1
PE(16:0/18:3); [M+H]+ C39H73N1O8P1
nan
nan
0.0
23885.351973611112
19629.089625
0.0
12542.931083333337
19629.089625
1657.8916083333334
57455.23322916668
0.0
25639.81920555556
22130.88474166667
19629.089625
872.528
5.68
5.68
0
1
0.0
42702.44972361111
29734.075
0.0
23052.19307083333
29734.075
28593.98039166666
76461.17570833334
0.0
55541.0290388889
29863.87040833333
29734.075
308.2946
2.98
2.98
0
12
0.0
31343.887881944447
28594.845750000004
0.0
24906.061625
28594.845750000004
31115.38916666667
38010.21285416667
0.0
30069.44481944445
32618.33094444444
28594.845750000004
551.5028
10.33
10.33
0
24
AEG(o-16:2/16:0)
nan
nan
0.0
348147.4895833333
365556.99
0.0
379061.29708333337
365556.99
255223.72
410157.4516666667
0.0
306624.3094444445
389670.6697222222
365556.99
856.7021
10.77
10.77
0
22
0.0
147726.36280555555
158958.87874999997
0.0
188132.58270833336
158958.87874999997
139686.764375
115359.74133333332
0.0
176305.48694444442
119147.23866666669
158958.87874999997
930.5062
8.54
8.54
0
87
0.0
10519.228
3458.6964375
0.0
30535.548375
3458.6964375
1022.135625
0.0
0.0
18212.89536111111
2825.5606388888887
3458.6964375
617.5037
5.11
5.11
0
11
0.0
77470.5662361111
86290.235375
0.0
1007.4682916666668
86290.235375
0.0
231404.23041666663
0.0
105860.65719444444
49080.475277777776
86290.235375
893.6628
10.69
10.69
0
51
0.0
33486.77884861111
24020.490875
0.0
77789.72308333333
24020.490875
12381.9884625
10288.625
0.0
48056.78483611112
18916.772861111112
24020.490875
603.4881
6.59
6.59
0
11
0.0
60087.81330555556
60760.889500000005
0.0
57375.11225
60760.889500000005
96725.32108333334
26163.006583333336
0.0
66817.87516666666
53357.75144444444
60760.889500000005
943.6324
10.09
10.09
0
7
0.0
172237.93779166666
176317.475
0.0
151632.69329166666
176317.475
154435.71175000002
210645.40833333333
0.0
214325.7830833333
130150.0925
176317.475
549.4876
8.81
8.81
0
5
AEG(o-14:1/18:2)
nan
nan
0.0
8335.829444444444
0.0
0.0
0.0
0.0
25007.48833333333
0.0
0.0
16671.658888888887
0.0
0.0
530.348
1.09
1.09
0
14
0.0
860078.4826388889
911043.355
0.0
867264.49125
911043.355
849442.4225
863528.5341666667
0.0
787510.2141666667
932646.7511111113
911043.355
868.2449
0.58
0.58
0
49
0.0
473521.5100416666
453646.45875
0.0
137409.4035
453646.45875
110021.52204166666
1173133.6045833332
0.0
417820.8624166667
529222.1576666667
453646.45875
868.7384
10.98
10.98
0
1
TG(16:0/18:3/18:3); [M+NH4]+ C55H98N1O6
nan
nan
0.0
428313.3919444445
430400.2687500001
0.0
554604.4704166666
430400.2687500001
730335.7054166667
0.0
0.0
486523.0408333333
370103.7430555556
430400.2687500001
904.5659
10.29
10.29
0
77
0.0
22319.325347222224
4251.571875
0.0
0.0
4251.571875
66957.97604166667
0.0
0.0
43472.69583333333
1165.954861111111
4251.571875
352.3207
2.02
2.02
0
4
0.0
6473.842638888888
0.0
0.0
0.0
0.0
19421.527916666662
0.0
0.0
12947.685277777777
0.0
0.0
173.1325
2.72
2.72
0
54
331461.94
437993.8095833333
456473.99875
331461.94
464526.9666666666
456473.99875
447635.2075
401819.2545833333
331461.94
448668.1933333333
427319.4258333333
456473.99875
391.284
4.2
4.2
0
2
(R)-Butaprost
CCCC1(C(O)CC=CC2C(O)CC(=O)C2CCCCCCC(=O)OC)CCC1
"InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1"
0.0
113369.0866875
138271.7825
0.0
155152.97975
138271.7825
34346.860166666665
150607.42014583334
0.0
155710.68825
71027.48512499999
138271.7825
601.4249
1.53
1.53
0
8
43481.710450000006
260105.8988333333
268644.53125
43481.710450000006
252352.87708333333
268644.53125
220020.92191666667
307943.8975
43481.710450000006
294505.2415555555
225706.55611111116
268644.53125
530.3475
1.51
1.51
0
14
0.0
77532.17293055556
88280.098875
0.0
72952.827375
88280.098875
77127.39420833334
82516.29720833334
0.0
82963.27630555554
72101.06955555556
88280.098875
432.2509
0.83
0.83
0
124
PD162835
CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1
"InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27)"
0.0
38741708.375
38992465.75
0.0
38738968.54166666
38992465.75
34963424.333333336
42522732.25
0.0
40552871.80555555
36930544.94444445
38992465.75
871.5727
10.39
10.39
0
20
Pheophytin a
nan
nan
4265.3555
50636.26864722223
57860.75175
4265.3555
44143.73306666666
57860.75175
60935.70291666667
46829.36995833333
4265.3555
53890.1701111111
47382.367183333336
57860.75175
331.284
2.83
2.83
0
24
Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
23491.660000000003
270812.91815277777
295136.21625
23491.660000000003
258068.4420833333
295136.21625
286166.4416666667
268203.8707083333
23491.660000000003
270933.80436111114
270692.0319444445
295136.21625
244.2633
0.92
0.92
0
19
0.0
4419.983
0.0
0.0
0.0
0.0
13259.949
0.0
0.0
8839.966
0.0
0.0
256.227
2.6
2.6
0
4
0.0
1990204.672361111
2011820.775
0.0
1575301.3229166667
2011820.775
1685031.623333333
2710281.0708333333
0.0
2390787.394444445
1589621.950277778
2011820.775
756.5533
8.51
8.51
0
29
PC-DAG (16:0/18:3)
nan
nan
0.0
2376638.540277777
2467270.85
0.0
2633669.995833333
2467270.85
2473612.408333333
2022633.2166666668
0.0
2602164.3083333336
2151112.7722222223
2467270.85
812.5549
8.79
8.79
0
1
SQDG(16:0/16:0); [M+NH4]+ C41H82N1O12S1
nan
nan
1389235.038333333
329170573.6111111
340224198.75
1389235.038333333
337907929.5833333
340224198.75
336020077.0833333
313583714.1666667
1389235.038333333
325281288.6111111
333059858.6111111
340224198.75
189.1386
0.64
0.64
0
35
N,N-Dimethyltryptamine
CN(C)CCC1=CNC2=CC=CC=C21
InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
0.0
81507.84736111111
41475.595562500006
0.0
0.0
41475.595562500006
244523.54208333333
0.0
0.0
161777.71666666667
1237.9780555555556
41475.595562500006
415.3893
1.15
1.15
0
4
38235.64666666667
451802.78688888886
470643.56625
38235.64666666667
794921.5702083333
470643.56625
557785.91
2700.880458333333
38235.64666666667
211283.343
692322.2307777777
470643.56625
982.2773
10.7
10.7
0
3
4135.288566666667
32998.60328055556
69840.924875
4135.288566666667
289.82409583333333
69840.924875
98152.81448333334
553.1712625
4135.288566666667
63879.742841666666
2117.463719444445
69840.924875
424.2821
2.72
2.72
0
28
0.0
102211.20492916663
110323.200625
0.0
140004.6006666667
110323.200625
135553.71245833332
31075.3016625
0.0
113430.85891388886
90991.55094444445
110323.200625
351.2679
4.82
4.82
0
8
0.0
262250.9155555556
269388.71875
0.0
322628.93541666673
269388.71875
230517.63916666663
233606.17208333328
0.0
296449.86416666664
228051.96694444443
269388.71875
872.7182
10.65
10.65
0
43
0.0
19999.457597222223
8466.833062500002
0.0
0.0
8466.833062500002
59998.37279166668
0.0
0.0
39734.65555555556
264.2596388888889
8466.833062500002
459.4154
2.72
2.72
0
9
0.0
102209.06290138888
114163.158625
0.0
165308.04066666667
114163.158625
133237.16241666666
8081.985620833334
0.0
116749.80933055557
87668.31647222224
114163.158625
552.5138
9.95
9.95
0
4
0.0
31772.617398611117
26831.332625
0.0
24276.713633333333
26831.332625
8035.9575625
63005.181
0.0
37125.44208333332
26419.792713888888
26831.332625
601.4249
2.25
2.25
0
92
0.0
161703.04705555557
175669.0275
0.0
179519.6379166667
175669.0275
127862.19541666668
177727.30783333335
0.0
176415.43944444443
146990.65466666667
175669.0275
537.3744
2.35
2.35
0
29
0.0
97432.35412916663
95914.529875
0.0
131536.8870833333
95914.529875
137071.63404166666
23688.5412625
0.0
126253.23044444442
68611.4778138889
95914.529875
311.2367
3.04
3.04
0
8
0.0
41531.080375
20562.42925
0.0
23073.815916666663
20562.42925
14824.215000000002
86695.21020833333
0.0
32699.20066666667
50362.96008333333
20562.42925
692.6336
11.33
11.33
0
22
484127.4833333333
350984.8709583333
378174.65125
484127.4833333333
359822.68333333335
378174.65125
332440.1232916667
360691.80625
484127.4833333333
349327.48719444446
352642.2547222223
378174.65125
663.4532
9.33
9.33
0
58
aphidicolin
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO
"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1"
214134.54
274238.6526388889
283013.0875
214134.54
251270.4658333333
283013.0875
292004.26916666667
279441.2229166667
214134.54
287140.13277777773
261337.1725
283013.0875
492.4045
8.51
8.51
0
2
408842.4506666667
568962.3297222223
570962.55375
408842.4506666667
603226.92125
570962.55375
588647.4345833333
515012.6333333333
408842.4506666667
588790.6697222223
549133.9897222222
570962.55375
560.4156
2.36
2.36
0
9
0.0
279219.4906944444
301977.0875
0.0
267168.30916666664
301977.0875
267189.73125
303300.4316666667
0.0
252771.6825
305667.29888888885
301977.0875
565.5664
10.26
10.26
0
69
90149.1045
115394.053
84917.754625
90149.1045
110452.965625
84917.754625
100511.83608333331
135217.35729166667
90149.1045
102838.99958333332
127949.10641666668
84917.754625
628.5509
10.38
10.38
0
21
0.0
815340.5363888888
849192.88
0.0
794846.5204166668
849192.88
693050.7300000001
958124.35875
0.0
596061.596388889
1034619.4763888888
849192.88
547.1597
0.6
0.6
0
49
13134.591666666664
210828.92068055557
223312.195
13134.591666666664
366917.699125
223312.195
265569.0629166667
0.0
13134.591666666664
101600.1613611111
320057.68
223312.195
1202.335
10.94
10.94
0
3
0.0
268928.61579861114
262458.93625
0.0
398728.7050000001
262458.93625
401472.06
6585.082395833334
0.0
339088.5266666667
198768.7049305556
262458.93625
391.2452
0.83
0.83
0
2
0.0
3133091.643888889
3076551.1500000004
0.0
675994.8875000001
3076551.1500000004
584478.4275
8138801.616666667
0.0
3057733.334444444
3208449.9533333336
3076551.1500000004
890.7228
10.77
10.77
0
1
TG(18:3/18:3/18:3); [M+NH4]+ C57H96N1O6
nan
nan
0.0
314676.9684722222
327814.46375
0.0
367353.9733333333
327814.46375
391529.2504166667
185147.68166666664
0.0
383447.9688888888
245905.96805555548
327814.46375
836.555
8.35
8.35
0
1
SQDG(16:0/18:2); [M+NH4]+ C43H82N1O12S1
nan
nan
0.0
111942.10634722222
120075.803125
0.0
88375.19829166665
120075.803125
93548.19129166666
153902.92945833332
0.0
106386.9895
117497.22319444444
120075.803125
780.5508
8.96
8.96
0
10
0.0
683010.3481388888
717764.6475
0.0
873331.0220833333
717764.6475
498432.7123333334
677267.3099999999
0.0
853526.1977777778
512494.4985000001
717764.6475
551.4246
3.46
3.46
0
8
0.0
248815.6836527778
269309.43
0.0
403429.0416666667
269309.43
287027.54833333334
55990.46095833334
0.0
210557.71113888887
287073.65616666665
269309.43
330.2636
0.84
0.84
0
40
0.0
330450.1271666667
351635.0575
0.0
282039.8160833333
351635.0575
445978.0341666667
263332.53125
0.0
351159.5075
309740.7468333334
351635.0575
941.6169
9.49
9.49
0
7
0.0
267173.24161111115
283772.3225
0.0
259400.53041666668
283772.3225
195123.744
346995.45041666663
0.0
221286.6702777778
313059.8129444445
283772.3225
786.5722
8.73
8.73
0
1
0.0
20229.59861111111
0.0
0.0
0.0
0.0
60688.79583333333
0.0
0.0
40459.19722222222
0.0
0.0
597.52
1.8
1.8
0
9
0.0
146237.5662361111
151838.555
0.0
83731.3785
151838.555
58708.32104166667
296272.9991666667
0.0
135026.66008333335
157448.47238888888
151838.555
610.5403
10.01
10.01
0
1
DAG (16:0/18:2)
nan
nan
7106.062166666667
23512.3631625
30824.912
7106.062166666667
5653.193716666666
30824.912
58890.3943125
5993.501458333332
7106.062166666667
40240.328208333325
6784.398116666666
30824.912
244.1905
2.73
2.73
0
16
0.0
201556.62540277775
216930.34875
0.0
224398.7
216930.34875
173726.61583333334
206544.560375
0.0
174524.43969444447
228588.8111111111
216930.34875
858.7177
10.9
10.9
0
22
0.0
97751.44998611113
111593.07625
0.0
121057.29966666666
111593.07625
87436.62120833334
84760.42908333334
0.0
98525.62616666668
96977.27380555555
111593.07625
714.5508
8.43
8.43
0
122
0.0
403519.32652777777
415643.16
0.0
395205.5275
415643.16
336669.32125
478683.13083333336
0.0
340325.6211111111
466713.0319444444
415643.16
520.3397
1.34
1.34
0
29
PC(18:2/0:0); [M+H]+ C26H51N1O7P1
nan
nan
0.0
2205.3066666666664
0.0
0.0
0.0
0.0
6615.919999999999
0.0
0.0
0.0
4410.613333333333
0.0
326.3416
4.6
4.6
0
23
Candidate Amylamine-C16:0 (delta mass:238.2292)
nan
nan
0.0
41367.09400972222
37176.607625
0.0
38341.1547375
37176.607625
49447.19762499999
36312.92966666666
0.0
52988.69505555556
29745.49296388889
37176.607625
375.268
1.35
1.35
0
8
0.0
2852568.816666667
2917324.9125
0.0
2734738.645833333
2917324.9125
2827865.033333333
2995102.770833333
0.0
3518681.6500000004
2186455.9833333334
2917324.9125
932.6302
8.51
8.51
0
1
0.0
1389071.3566666667
1437032.075
0.0
1953160.1875
1437032.075
1957854.30375
256199.57875
0.0
1257028.725
1521113.9883333335
1437032.075
295.2266
1.1
1.1
0
27
Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14
nan
nan
175931.22666666663
350326.9417222222
362533.27625
175931.22666666663
531726.2920833334
362533.27625
365853.72070833336
153400.812375
175931.22666666663
236046.89511111117
464606.9883333333
362533.27625
758.2214
10.17
10.17
0
3
Contaminants septum vial Thermo C4000-53 and C4000-54 serie
16576.326666666668
6536180.881944444
6639578.9375
16576.326666666668
6642035.875
6639578.9375
6337288.041666667
6629218.729166667
16576.326666666668
6597306.430555556
6475055.333333333
6639578.9375
445.212
0.6
0.6
0
35
81631.20833333333
308220.18309722224
343049.12875
81631.20833333333
527904.7475
343049.12875
353721.3060416667
43034.49575
81631.20833333333
159922.36152777777
456518.0046666667
343049.12875
832.2406
10.43
10.43
0
3
0.0
28450.19722222222
0.0
0.0
0.0
0.0
0.0
85350.59166666666
0.0
56900.39444444444
0.0
0.0
263.0814
11.55
11.55
0
61
0.0
304674.7318472222
315649.82875
0.0
362400.78708333336
315649.82875
271963.4909583333
279659.9175
0.0
308911.4361111111
300438.0275833333
315649.82875
770.6137
9.82
9.82
0
122
0.0
10367.1025
0.0
0.0
0.0
0.0
31101.3075
0.0
0.0
20734.205
0.0
0.0
727.6315
1.65
1.65
0
111
989.1883333333334
34566.91063888889
32246.181750000003
989.1883333333334
17777.820624999997
32246.181750000003
28271.965416666662
57650.945875
989.1883333333334
44697.55561111112
24436.265666666663
32246.181750000003
355.368
3.79
3.79
0
105
0.0
2829.3729444444443
0.0
0.0
0.0
0.0
8488.118833333332
0.0
0.0
5658.745888888889
0.0
0.0
565.4938
3.6
3.6
0
9
0.0
17212.483277777777
0.0
0.0
9960.302083333334
0.0
33328.324625
8348.823125
0.0
26101.95530555556
8323.011250000001
0.0
240.1956
0.74
0.74
0
16
0.0
24457.634076388887
7799.3261625
0.0
979.0962041666668
7799.3261625
5892.229691666667
66501.57633333333
0.0
29054.372333333336
19860.89581944445
7799.3261625
445.3674
7.23
7.23
0
33
0.0
199544.19451666667
215191.29125
0.0
321770.24
215191.29125
263113.67416666663
13748.669383333332
0.0
233781.999975
165306.3890583334
215191.29125
291.1951
0.89
0.89
0
18
0.0
110952.5031388889
129642.54875
0.0
81061.16079166665
129642.54875
79129.25404166667
172667.09458333332
0.0
91791.26683333334
130113.73944444444
129642.54875
612.5561
10.35
10.35
0
1
DAG (16:0/18:1)
nan
nan
0.0
121142.96736111112
132382.008
0.0
100733.66095833332
132382.008
81311.124625
181384.1165
0.0
129541.68047222224
112744.25425
132382.008
951.6014
8.81
8.81
0
7
175376.16
180852.17229166668
147590.06175
175376.16
159251.08774999998
147590.06175
150490.46808333334
232814.96104166663
175376.16
150679.42450000002
211024.92008333333
147590.06175
189.0523
17.32
17.32
0
55
328988.6112666667
595861.0209305555
538620.0900000001
328988.6112666667
571814.1733333333
538620.0900000001
317126.043625
898642.8458333333
328988.6112666667
430712.7316666667
761009.3101944444
538620.0900000001
134.1176
0.62
0.62
0
66
0.0
143641.70708333334
141514.621875
0.0
127029.67929166667
141514.621875
73802.07737500001
230093.3645833333
0.0
166126.5163611111
121156.89780555556
141514.621875
1052.7757
10.39
10.39
0
1
0.0
74727.91999305555
80560.481625
0.0
74244.6630625
80560.481625
68261.07625
81678.02066666666
0.0
63005.52384722223
86450.3161388889
80560.481625
582.593
9.7
9.7
0
69
33491.2925
123847.61793194443
52368.505125
33491.2925
7059.785045833333
52368.505125
359135.5489166667
5347.519833333334
33491.2925
238643.73976666672
9051.496097222222
52368.505125
226.1799
0.71
0.71
0
16
0.0
63431.27678333333
69778.29250000001
0.0
91412.33233333332
69778.29250000001
93920.12335416667
4961.374662499999
0.0
56586.55482222223
70275.99874444446
69778.29250000001
291.2316
1.17
1.17
0
45
0.0
25270.97200694445
4412.077825
0.0
0.0
4412.077825
75812.91602083335
0.0
0.0
50341.19166666667
200.75234722222223
4412.077825
425.4099
1.68
1.68
0
9
1149.4298333333334
40882.127194444445
23629.409850000004
1149.4298333333334
933.5154416666668
23629.409850000004
120393.94512083332
1318.9210208333332
1149.4298333333334
68696.34266944445
13067.911719444444
23629.409850000004
338.3414
5.87
5.87
0
4
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
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-
0.0
257244.3426527778
274989.92500000005
0.0
33923.67816666667
274989.92500000005
45733.37437499999
692075.9754166667
0.0
220306.6153333333
294182.0699722222
274989.92500000005
897.6933
10.87
10.87
0
51
0.0
23981.605665277777
19446.6265
0.0
33718.7306875
19446.6265
38226.08630833333
0.0
0.0
41657.86388888888
6305.347441666667
19446.6265
311.2368
2.89
2.89
0
8
0.0
107548.02147222224
98447.804125
0.0
115884.209875
98447.804125
107391.35341666666
99368.501125
0.0
67130.80636111111
147965.23658333335
98447.804125
762.572
9.22
9.22
0
1
0.0
162773.0411111111
167373.91499999998
0.0
150007.89795833334
167373.91499999998
164962.86175
173348.363625
0.0
147016.33558333336
178529.74663888893
167373.91499999998
854.575
8.95
8.95
0
1
49375.65146666667
234212.43427361108
327135.97500000003
49375.65146666667
36814.3369875
327135.97500000003
622868.1989375
42954.76689583333
49375.65146666667
426757.31813888886
41667.550408333336
327135.97500000003
431.3842
3.05
3.05
0
113
0.0
715233.7404166667
720844.9924999999
0.0
927549.1504166666
720844.9924999999
1217157.0183333333
995.0525
0.0
820044.945
610422.5358333334
720844.9924999999
903.5627
10.29
10.29
0
77
0.0
39005.518701388886
39948.8185
0.0
25423.9005
39948.8185
29076.424791666668
62516.230812500005
0.0
44393.83226388888
33617.20513888889
39948.8185
457.2805
1.38
1.38
0
78
0.0
3451924.980555556
3658229.55
0.0
3234466.208333333
3658229.55
3430053.6958333333
3691255.0375
0.0
4032175.183333333
2871674.777777778
3658229.55
937.5855
8.5
8.5
0
7
263319.4353333334
1717869.296388889
1881258.275
263319.4353333334
1618035.46
1881258.275
1652041.0958333334
1883531.3333333333
263319.4353333334
1794895.6611111113
1640842.9316666666
1881258.275
460.2691
0.77
0.77
0
124
emorfazone
CCOc1c(N2CCOCC2)cnn(C)c1=O
"InChI=1S/C11H17N3O3/c1-3-17-10-9(8-12-13(2)11(10)15)14-4-6-16-7-5-14/h8H,3-7H2,1-2H3"
0.0
173793.47572777778
178041.38874999998
0.0
244716.01091666668
178041.38874999998
273921.498875
2742.9173916666678
0.0
284539.75659444445
63047.19486111112
178041.38874999998
349.2371
0.8
0.8
0
99
0.0
44252.57033333333
47193.63987499999
0.0
46002.64054166668
47193.63987499999
29994.284291666667
56760.786166666665
0.0
47794.67430555556
40710.46636111111
47193.63987499999
510.3551
2.12
2.12
0
29
Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
176107.45416666666
189160.93125
0.0
215844.6741666667
189160.93125
146525.39504166666
165952.29329166666
0.0
237969.4013888889
114245.50694444444
189160.93125
780.6341
9.85
9.85
0
67
0.0
25816.31415138889
28743.636625
0.0
32323.372625
28743.636625
39166.21897083334
5959.350858333334
0.0
49536.940738888894
2095.687563888889
28743.636625
351.2527
1.4
1.4
0
4
0.0
173475.58402777778
188994.29875
0.0
215179.9900833333
188994.29875
144448.78904166666
160797.97295833335
0.0
211130.03594444448
135821.13211111107
188994.29875
784.6653
10.23
10.23
0
67
0.0
358662.1385972223
371843.34625
0.0
462418.60708333337
371843.34625
487518.36833333335
126049.440375
0.0
316762.55055555544
400561.7266388889
371843.34625
672.4162
1.69
1.69
0
1
861576.8416666667
1128428.2484722224
1168758.4575
861576.8416666667
1180870.62875
1168758.4575
1162672.95625
1041741.1604166668
861576.8416666667
1158333.7844444446
1098522.7125
1168758.4575
460.363
5.8
5.8
0
52
626824.27
1116402.5043055555
1087037.6125
626824.27
1124913.5991666669
1087037.6125
1106756.40375
1117537.51
626824.27
1143505.863611111
1089299.1450000005
1087037.6125
663.4532
9.25
9.25
0
58
aphidicolin
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO
"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1"
0.0
520939.67347222223
560139.25
0.0
708871.6733333333
560139.25
558033.1570833334
295914.19
0.0
466958.00583333336
574921.3411111111
560139.25
397.3827
10.89
10.89
0
22
0.0
128589.51869444446
122018.115
0.0
257099.0365
122018.115
128669.51958333331
0.0
0.0
91209.512
165969.5253888889
122018.115
612.5062
8.97
8.97
0
81
180132.59666666668
1053170.8552777776
1079314.2625000002
180132.59666666668
620669.8158333334
1079314.2625000002
878046.6854166668
1660796.0645833332
180132.59666666668
1333246.553611111
773095.1569444445
1079314.2625000002
310.3102
3.79
3.79
0
12
0.0
8088.95688888889
4304.1656375
0.0
0.0
4304.1656375
24266.870666666666
0.0
0.0
15885.723333333335
292.19044444444444
4304.1656375
250.1773
2.72
2.72
0
61
0.0
228317.948875
231237.08375
0.0
273952.0316666667
231237.08375
224610.9395
186390.8754583333
0.0
282192.6119444444
174443.28580555558
231237.08375
816.6556
10.14
10.14
0
43
127050.83999999998
127979.78756944448
133292.005625
127050.83999999998
125359.03395833333
133292.005625
121763.86691666668
136816.4618333333
127050.83999999998
125708.80238888889
130250.77275
133292.005625
876.801
11.35
11.35
0
1
TAG (16:0/18:1/18:1)
nan
nan
0.0
9738.771609722222
5824.29275
0.0
5563.458012499999
5824.29275
3643.261320833333
20009.59549583333
0.0
15264.38376111111
4213.1594583333335
5824.29275
298.3103
3.44
3.44
0
23
0.0
53504.85352083333
56037.098
0.0
80436.00812500001
56037.098
52982.77366666667
27095.77877083333
0.0
47171.20698611112
59838.50005555555
56037.098
555.2929
1.38
1.38
0
56
0.0
3715.6288888888894
0.0
0.0
0.0
0.0
11146.886666666667
0.0
0.0
0.0
7431.257777777779
0.0
346.3103
3.79
3.79
0
46
0.0
4715.445
0.0
0.0
0.0
0.0
14146.335
0.0
0.0
9430.89
0.0
0.0
642.578
1.82
1.82
0
9
2990.063
221544.24929166667
249830.775
2990.063
348949.36058333336
249830.775
180486.42125
135196.96604166666
2990.063
153284.77694444446
289803.72163888894
249830.775
434.2747
0.62
0.62
0
71
0.0
60783.21320694444
69940.8395
0.0
80830.07297916667
69940.8395
67222.41516666666
34297.151475
0.0
73338.10734444445
48228.31906944444
69940.8395
353.2683
1.22
1.22
0
4
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
59517.685
1971254.8125
2224468.6
59517.685
1923553.4125
2224468.6
1830632.3666666665
2159578.658333333
59517.685
2024019.8694444443
1918489.755555556
2224468.6
682.3628
1.65
1.65
0
135
0.0
490654.3645694445
501161.45875
0.0
469034.52
501161.45875
377722.985375
625205.5883333334
0.0
588930.1505555555
392378.57858333335
501161.45875
796.5851
8.95
8.95
0
29
PC(17:0/20:4); [M+H]+ C45H83N1O8P1
nan
nan
0.0
12852.364495833332
6742.690375
0.0
0.0
6742.690375
38557.0934875
0.0
0.0
25545.65111111111
159.07788055555557
6742.690375
392.2921
1.63
1.63
0
86
3650.3868333333335
164586.34791666668
147779.76625000002
3650.3868333333335
0.0
147779.76625000002
493759.04375
0.0
3650.3868333333335
323131.3333333333
6041.362499999999
147779.76625000002
399.3943
2.3
2.3
0
4
1465.5465000000002
73295.77763888887
70963.259625
1465.5465000000002
49748.26354166667
70963.259625
42566.45066666666
127572.61870833334
1465.5465000000002
99720.11116666668
46871.44411111112
70963.259625
340.3571
5.89
5.89
0
23
0.0
14496.664840277776
8240.68255
0.0
8134.640241666667
8240.68255
5972.594883333332
29382.75939583333
0.0
11254.92746111111
17738.402219444444
8240.68255
1278.7204
5.96
5.96
0
44
0.0
496123.3277777778
504620.01125
0.0
421703.825
504620.01125
421108.2095833334
645557.94875
0.0
530295.6852777778
461950.9702777778
504620.01125
965.6168
9.13
9.13
0
7
0.0
95551.60380555555
125503.55975
0.0
94125.51895833334
125503.55975
56300.12858333334
136229.163875
0.0
58177.586444444445
132925.62116666662
125503.55975
716.5222
8.84
8.84
0
1
0.0
712363.1800277778
785870.0449999999
0.0
1343859.5870833332
785870.0449999999
608668.1995833333
184561.75341666667
0.0
357725.63477777777
1067000.7252777775
785870.0449999999
293.1512
0.73
0.73
0
2
0.0
33899.97490972222
35935.455875
0.0
46944.008291666665
35935.455875
39652.37708333333
15103.539354166664
0.0
30294.836444444445
37505.11337499999
35935.455875
391.1829
2.04
2.04
0
2
Posatirelin
CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
"InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1"
5417.372833333334
50291.12356944444
49069.005875
5417.372833333334
31010.12441666667
49069.005875
116342.10716666664
3521.139125
5417.372833333334
46041.72352777777
54540.52361111112
49069.005875
717.5999
10.92
10.92
0
21
0.0
14972.961704166668
1247.167375
0.0
0.0
1247.167375
44760.57707083334
158.30804166666667
0.0
29792.570638888883
153.35276944444445
1247.167375
228.1956
2.3
2.3
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
293230.9706666667
267813.3675694444
248870.0
293230.9706666667
292858.92083333334
248870.0
255166.27708333332
255414.90479166663
293230.9706666667
252905.8361111111
282720.8990277778
248870.0
611.1845
9.13
9.13
0
107
0.0
24736.4635
15182.2060625
0.0
44326.894041666674
15182.2060625
29882.49645833333
0.0
0.0
8839.43413888889
40633.49286111111
15182.2060625
1186.5477
1.94
1.94
0
20
0.0
429989.6805555556
442206.66875
0.0
477555.75666666665
442206.66875
267049.505
545363.7799999999
0.0
409833.0361111111
450146.325
442206.66875
812.6549
10.8
10.8
0
4
0.0
70546.00993055555
76856.386875
0.0
63182.00316666667
76856.386875
103389.95191666666
45066.07470833333
0.0
64793.32477777777
76298.69508333332
76856.386875
782.5666
9.53
9.53
0
10
135081.84983333334
189739.19708333333
191764.85125
135081.84983333334
203622.3179166667
191764.85125
194392.36166666663
171202.91166666665
135081.84983333334
195657.92138888885
183820.4727777778
191764.85125
501.342
2.36
2.36
0
83
0.0
918623.1288055556
925035.24625
0.0
226902.85125
925035.24625
207438.856
2321527.6791666667
0.0
759432.9703888888
1077813.2872222224
925035.24625
893.742
10.88
10.88
0
1
0.0
156099.0802722222
172732.65375
0.0
261730.6742083333
172732.65375
175048.12149999998
31518.44510833333
0.0
106821.77838888888
205376.38215555556
172732.65375
574.3256
1.35
1.35
0
1
0.0
594066.685
610526.0825
0.0
653496.44875
610526.0825
483076.4320833334
645627.1741666667
0.0
644709.71
543423.66
610526.0825
536.371
2.35
2.35
0
29
1-(9Z-nonadecenoyl)-glycero-3-phosphocholine
CCCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
1S/C27H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h13-14,26,29H,5-12,15-25H2,1-4H3/b14-13-/t26-/m1/s1
0.0
13827.335948611111
10187.318075
0.0
8037.312695833333
10187.318075
8943.372479166666
24501.32267083333
0.0
16673.403702777778
10981.268194444445
10187.318075
558.4006
1.38
1.38
0
9
0.0
90526.72511111113
100579.857375
0.0
90912.24320833333
100579.857375
69603.92654166666
111064.00558333332
0.0
120896.23375
60157.21647222222
100579.857375
573.4877
8.36
8.36
0
4
852.1626
68872.99593055557
64776.059125
852.1626
21662.898458333333
64776.059125
51473.595625
133482.49370833335
852.1626
91921.91125
45824.08061111112
64776.059125
340.2303
0.73
0.73
0
78
39577.702000000005
150816.1087347222
277389.085
39577.702000000005
13767.283166666668
277389.085
417155.8892625
21525.153775
39577.702000000005
276600.4698861111
25031.747583333337
277389.085
408.3083
2.73
2.73
0
28
0.0
98751.55636111111
67407.10062499999
0.0
0.0
67407.10062499999
296254.66908333334
0.0
0.0
196937.20277777777
565.9099444444445
67407.10062499999
372.3471
1.22
1.22
0
4
0.0
271299.15908333333
291013.37749999994
0.0
321209.8458333334
291013.37749999994
235934.831
256752.8004166667
0.0
284448.99
258149.3281666667
291013.37749999994
858.7023
10.56
10.56
0
43
0.0
31796.337791666665
19996.805125
0.0
51808.85287499999
19996.805125
43580.1605
0.0
0.0
36520.60113888889
27072.07444444445
19996.805125
636.5712
9.16
9.16
0
4
40387.02166666667
375216.77125
393260.3725
40387.02166666667
390675.9729166667
393260.3725
362512.4345833333
372461.90625
40387.02166666667
332251.5355555556
418182.0069444445
393260.3725
316.3208
1.28
1.28
0
19
METHYL STEARATE
CCCCCCCCCCCCCCCCCC(=O)OC
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
0.0
38222.93176944445
35929.006
0.0
45828.13716666666
35929.006
68840.65814166666
0.0
0.0
32600.51108333333
43845.35245555556
35929.006
414.2848
0.97
0.97
0
144
0.0
581341.8696944445
601801.3775000001
0.0
831467.3004166667
601801.3775000001
749942.0
162616.30866666665
0.0
472258.7433333334
690424.9960555555
601801.3775000001
593.2756
2.11
2.11
0
79
4.Phaeophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@@H](C(OC)=O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
129632.38416666666
139227.27536111113
106018.011125
129632.38416666666
138262.33337500002
106018.011125
138001.90558333334
141417.587125
129632.38416666666
145798.39797222224
132656.15274999998
106018.011125
189.0523
17.22
17.22
0
55
0.0
24562.33535416667
23532.3257
0.0
30480.450029166663
23532.3257
43206.55603333333
0.0
0.0
44528.245444444445
4596.425263888889
23532.3257
667.4314
5.45
5.45
0
20
0.0
46113.75138888889
8319.4452
0.0
0.0
8319.4452
138341.25416666668
0.0
0.0
92227.5027777778
0.0
8319.4452
386.3263
0.92
0.92
0
38
0.0
81109.50441666666
88628.04874999999
0.0
52952.492666666665
88628.04874999999
66402.97091666667
123973.04966666666
0.0
72946.58183333332
89272.42700000001
88628.04874999999
958.6458
8.52
8.52
0
1
2185.676833333333
3324415.9444444445
3350961.4625
2185.676833333333
3474200.3833333333
3350961.4625
2993762.875
3505284.5750000007
2185.676833333333
4010171.038888889
2638660.85
3350961.4625
477.2018
0.63
0.63
0
35
0.0
166793.83882500004
153427.15625
0.0
195156.05814166667
153427.15625
305225.4583333333
0.0
0.0
241093.8005555556
92493.87709444444
153427.15625
953.5805
5.04
5.04
0
7
0.0
431101.1106527778
409443.27625
0.0
96041.933875
409443.27625
52251.7085
1145009.6895833332
0.0
566359.8391944445
295842.38211111113
409443.27625
888.7075
10.69
10.69
0
1
0.0
67467.92215694445
74532.09700000001
0.0
121980.54613750002
74532.09700000001
80210.0225
213.1978333333333
0.0
34252.92573055555
100682.91858333332
74532.09700000001
292.2844
1.85
1.85
0
19
300762-25-8
CC(C)(CO)CCCCOCCCCC(C)(C)CO
"InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3"
0.0
41983.77486111111
6382.706587500001
0.0
0.0
6382.706587500001
125951.32458333332
0.0
0.0
82994.67222222223
972.8775
6382.706587500001
384.3104
0.94
0.94
0
38
0.0
2209.972352777778
0.0
0.0
6378.717250000001
0.0
0.0
251.19980833333327
0.0
1799.3170555555555
2620.6276500000004
0.0
374.3627
2.74
2.74
0
18
0.0
4659.577777777778
0.0
0.0
0.0
0.0
13978.733333333332
0.0
0.0
9319.155555555555
0.0
0.0
256.2269
2.88
2.88
0
4
0.0
278025.7836111111
277342.79625
0.0
233193.49270833333
277342.79625
220054.6927083333
380829.1654166667
0.0
337660.7347222222
218390.8325
277342.79625
778.5378
6.82
6.82
0
29
Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14
CC/C=C\\C/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\\C/C=C\\CC
InChI=1S/C44H76NO8P/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/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
0.0
45431.93480833334
47736.67375
0.0
29829.87929166667
47736.67375
37341.94841666667
69123.97671666667
0.0
52160.73233888888
38703.13727777779
47736.67375
502.3381
1.38
1.38
0
78
0.0
3620.402361111111
0.0
0.0
0.0
0.0
10861.207083333333
0.0
0.0
7240.804722222222
0.0
0.0
173.1325
3.04
3.04
0
54
0.0
709677.7838472223
747561.2437499999
0.0
1351664.0066666666
747561.2437499999
775865.0945833335
1504.2502916666665
0.0
538035.8738055556
881319.6938888889
747561.2437499999
628.5297
8.97
8.97
0
81
0.0
3057660.665833333
3243822.1875
0.0
2568264.23875
3243822.1875
2701124.07125
3903593.6875
0.0
4102795.177777778
2012526.153888889
3243822.1875
797.5169
7.86
7.86
0
7
0.0
129653.07443055556
128261.477
0.0
195873.8997083333
128261.477
95212.87479166668
97872.44879166668
0.0
145738.7070277778
113567.44183333332
128261.477
908.5242
8.79
8.79
0
20
0.0
67833.62130555556
31290.288
0.0
0.0
31290.288
203500.86391666668
0.0
0.0
132342.0
3325.242611111111
31290.288
354.3364
2.03
2.03
0
4
0.0
112638.02572222224
126846.22875
0.0
179317.39662500002
126846.22875
156910.63304166668
1686.0475
0.0
59956.443666666666
165319.60777777777
126846.22875
444.4197
8.51
8.51
0
4
0.0
236352.43484722223
246369.59125
0.0
226785.8275
246369.59125
88511.99245833332
393759.4845833333
0.0
252349.3203888888
220355.5493055556
246369.59125
784.6599
9.95
9.95
0
4
0.0
193791.89872222225
192311.76375
0.0
288787.43429166666
192311.76375
154011.88141666667
138576.38045833333
0.0
222727.1741388889
164856.62330555555
192311.76375
907.5213
8.79
8.79
0
20
2753.3216666666667
49369.72221666666
38606.11575
2753.3216666666667
26490.304333333333
38606.11575
42773.27631666667
78845.586
2753.3216666666667
62077.54183333334
36661.90260000001
38606.11575
308.2946
2.81
2.81
0
12
283594.05333333334
322193.0016666667
395655.355625
283594.05333333334
303608.36041666666
395655.355625
384658.3747916667
278312.26979166665
283594.05333333334
285757.6733333333
358628.33
395655.355625
226.9513
17.29
17.29
0
41
0.0
5034.453611111111
0.0
0.0
0.0
0.0
15103.360833333332
0.0
0.0
10068.907222222222
0.0
0.0
175.1481
3.04
3.04
0
62
0.0
573615.7116347222
584194.30875
0.0
603332.8537916667
584194.30875
716750.9207375
400763.360375
0.0
996677.1122222224
150554.3110472222
584194.30875
790.5461
7.31
7.31
0
1
0.0
586430.7240833333
612290.7324999999
0.0
868412.7283333332
612290.7324999999
882175.80875
8703.635166666667
0.0
539537.2753888888
633324.1727777778
612290.7324999999
609.2705
1.7
1.7
0
85
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
0.0
2196003.04625
2182301.125
0.0
1778501.7933333332
2182301.125
2000543.470416667
2808963.875
0.0
3079699.825
1312306.2675
2182301.125
792.5617
7.86
7.86
0
1
1175140.7953333333
5838711.361111111
6056844.625
1175140.7953333333
5888525.916666667
6056844.625
5790121.541666667
5837486.625
1175140.7953333333
5688469.875
5988952.847222222
6056844.625
290.2688
0.91
0.91
0
18
2630.2511666666664
20430.203833333333
32874.089875000005
2630.2511666666664
1686.7782791666666
32874.089875000005
56725.01789166667
2878.8153291666663
2630.2511666666664
37538.117327777785
3322.290338888889
32874.089875000005
226.1799
3.05
3.05
0
16
VITAMIN K1 CollisionEnergy:102040
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
"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+"
0.0
28439.54386111111
24933.67725
0.0
51504.767458333336
24933.67725
33813.864125
0.0
0.0
14030.730027777778
42848.35769444445
24933.67725
319.2841
1.79
1.79
0
19
0.0
812077.42375
824894.9237500001
0.0
819632.7158333333
824894.9237500001
661132.74375
955466.8116666664
0.0
994772.59
629382.2575000001
824894.9237500001
834.5394
7.87
7.87
0
1
SQDG(16:0/18:3); [M+NH4]+ C43H80N1O12S1
nan
nan
0.0
982881.6794444444
1087329.5875
0.0
892498.1262500001
1087329.5875
1431396.465833333
624750.44625
0.0
1291739.0325
674024.3263888888
1087329.5875
775.5326
8.87
8.87
0
7
0.0
3803.465277777778
0.0
0.0
0.0
0.0
11410.395833333334
0.0
0.0
7606.930555555556
0.0
0.0
771.6452
2.72
2.72
0
16
0.0
18649.869805555554
6003.0523125
0.0
32656.51170833333
6003.0523125
23293.09770833333
0.0
0.0
8893.422916666668
28406.31669444444
6003.0523125
320.3157
2.92
2.92
0
19
0.0
7011.499504166666
2232.17175
0.0
0.0
2232.17175
20832.450416666667
202.04809583333332
0.0
14022.999008333332
0.0
2232.17175
209.1535
3.04
3.04
0
2
0.0
1056309.87625
1061614.77
0.0
1065725.4420833334
1061614.77
971782.9804166668
1131421.20625
0.0
1028390.8594444444
1084228.8930555554
1061614.77
832.7021
10.9
10.9
0
22
0.0
453355.9027777778
471869.78875
0.0
463833.2750000001
471869.78875
364246.61541666667
531987.8179166666
0.0
494637.3794444445
412074.4261111111
471869.78875
518.3241
1.08
1.08
0
29
PC(18:3/0:0); [M+H]+ C26H49N1O7P1
nan
nan
23045.832216666666
66258.31345555554
104496.89325
23045.832216666666
13674.012983333334
104496.89325
168731.976275
16368.951108333336
23045.832216666666
116618.26965833332
15898.357252777778
104496.89325
244.1905
3.05
3.05
0
16
10207.262
1043261.4864583334
968348.5575
10207.262
1180941.7320833334
968348.5575
711310.2204166666
1237532.506875
10207.262
782268.8548611111
1304254.1180555555
968348.5575
162.1488
0.62
0.62
0
66
2390.0696666666668
103374.95125
92877.28675
2390.0696666666668
175122.48374999998
92877.28675
135002.37
0.0
2390.0696666666668
47688.56805555555
159061.33444444442
92877.28675
1276.3537
11.0
11.0
0
3
184120.08833333332
921857.0643055557
963191.18875
184120.08833333332
934379.255
963191.18875
906253.1816666666
924938.75625
184120.08833333332
895072.8905555555
948641.2380555556
963191.18875
291.2721
0.91
0.91
0
18
0.0
2117.502347222222
0.0
0.0
0.0
0.0
532.840375
5819.666666666667
0.0
3879.777777777778
355.2269166666667
0.0
530.3698
1.37
1.37
0
91
11378.435833333331
46189.31136944445
49588.00575
11378.435833333331
40449.2115
49588.00575
27342.753799999995
70775.96880833333
11378.435833333331
57070.29892222223
35308.32381666668
49588.00575
228.232
1.47
1.47
0
97
0.0
393102.91977777774
417037.4475
0.0
353676.94166666665
417037.4475
355760.341
469871.47666666674
0.0
481388.7700000001
304817.0695555555
417037.4475
738.5275
8.81
8.81
0
1
0.0
6873.990694444445
0.0
0.0
0.0
0.0
20621.97208333333
0.0
0.0
13747.98138888889
0.0
0.0
579.5095
1.8
1.8
0
9
0.0
51682.12275833333
57251.64937499999
0.0
61715.35533333333
57251.64937499999
84045.63470833334
9285.378233333333
0.0
44444.63776111112
58919.60775555555
57251.64937499999
607.2548
1.09
1.09
0
79
0.0
13325.951145833333
12270.857
0.0
29191.896395833333
12270.857
8207.1466875
2578.8103541666665
0.0
3137.939041666667
23513.96325
12270.857
322.2738
1.37
1.37
0
63
Spectral Match to .alpha.-Linolenoyl ethanolamide from NIST14
nan
nan
83059.96999999999
112014.47522222222
115454.59875
83059.96999999999
119142.98145833332
115454.59875
114786.11183333334
102114.332375
83059.96999999999
114408.52255555557
109620.4278888889
115454.59875
474.3424
1.51
1.51
0
52
0.0
107767.1300111111
123207.0275
0.0
142577.939125
123207.0275
175908.61758333337
4814.8333250000005
0.0
155252.78182777774
60281.478194444455
123207.0275
905.5785
7.81
7.81
0
20
27140.596666666668
152819.31729166667
155736.53375
27140.596666666668
155430.019375
155736.53375
154462.84916666665
148565.08333333334
27140.596666666668
152856.74152777775
152781.89305555553
155736.53375
362.3261
0.82
0.82
0
23
0.0
283514.84156944446
277304.6825
0.0
272493.671375
277304.6825
305072.5029166667
272978.35041666665
0.0
300362.2475833333
266667.4355555556
277304.6825
907.534
9.38
9.38
0
13
0.0
330753.61724305555
338300.54
0.0
385376.1614583333
338300.54
442136.2805208333
164748.40975
0.0
569275.7225000001
92231.51198611112
338300.54
935.5699
8.29
8.29
0
7
0.0
303193.38033333333
306210.26
0.0
584677.5108333334
306210.26
324902.63016666664
0.0
0.0
224159.8148333333
382226.94583333336
306210.26
712.6235
8.97
8.97
0
9
0.0
81409.81263888889
82251.752625
0.0
105002.57325
82251.752625
63619.16225
75607.70241666667
0.0
76691.03352777778
86128.59175
82251.752625
451.3568
6.86
6.86
0
72
0.0
518156.1364861111
527052.4337500001
0.0
463229.30862500006
527052.4337500001
629828.3679166667
461410.73291666666
0.0
536030.3538055555
500281.9191666667
527052.4337500001
910.646
9.48
9.48
0
1
0.0
2874385.8168055555
2959774.15
0.0
4033116.5125
2959774.15
3586225.154166667
1003815.78375
0.0
2368390.2516666665
3380381.3819444445
2959774.15
593.2755
1.94
1.94
0
79
4.Phaeophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@@H](C(OC)=O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
0.0
19130.541791666667
8827.421012499999
0.0
0.0
8827.421012499999
57391.625375
0.0
0.0
37921.698888888895
339.38469444444445
8827.421012499999
445.3996
2.72
2.72
0
9
19880.015
10989644.791666666
11013659.375
19880.015
11713609.895833334
11013659.375
10739839.770833334
10515484.708333334
19880.015
12282969.638888888
9696319.944444444
11013659.375
429.2171
0.6
0.6
0
35
0.0
147781.16740277776
158981.010625
0.0
109569.78091666668
158981.010625
43174.010875
290599.7104166667
0.0
139008.50527777776
156553.82952777777
158981.010625
445.3674
8.63
8.63
0
33
0.0
750110.9094444445
777575.16875
0.0
666986.7408333333
777575.16875
532698.2120833333
1050647.7754166666
0.0
868813.0255555555
631408.7933333333
777575.16875
977.6169
8.94
8.94
0
7
77176.73433333334
122355.303875
104957.880875
77176.73433333334
98117.37395833332
104957.880875
107532.07620833332
161416.46145833333
77176.73433333334
111959.48958333331
132751.11816666665
104957.880875
900.8008
11.26
11.26
0
1
11195.764833333333
1520967.4756944445
1527115.0125000002
11195.764833333333
1093244.94375
1527115.0125000002
1796523.8458333332
1673133.6375
11195.764833333333
1520065.588611111
1521869.362777778
1527115.0125000002
206.1368
0.64
0.64
0
35
78975.95333333332
2225.6691833333334
28669.31425
78975.95333333332
0.0
28669.31425
3303.793175
3373.214375
78975.95333333332
2713.059616666668
1738.2787500000002
28669.31425
282.2788
2.61
2.61
0
4
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-
0.0
5005.4991666666665
0.0
0.0
0.0
0.0
15016.4975
0.0
0.0
10010.998333333331
0.0
0.0
198.1852
2.72
2.72
0
138
0.0
182740.2244513889
204590.35875
0.0
185927.30975
204590.35875
112999.24927083332
249294.11433333333
0.0
33441.95987500001
332038.4890277778
204590.35875
174.0761
0.57
0.57
0
73
trans-ACPD
N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m0/s1
0.0
35074.783124999994
32872.17925
0.0
6058.669083333334
32872.17925
3397.1409583333334
95768.53933333332
0.0
34187.22913888889
35962.33711111111
32872.17925
611.5436
10.01
10.01
0
60
162576.49
184837.61483333333
156455.40825
162576.49
200454.5166666667
156455.40825
181149.85266666664
172908.47516666667
162576.49
177525.33249999996
192149.8971666667
156455.40825
612.1819
9.13
9.13
0
107
4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
InChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1
0.0
6249.7700513888885
4317.6185000000005
0.0
3345.54135
4317.6185000000005
3887.733175
11516.035629166669
0.0
9230.398727777778
3269.141375
4317.6185000000005
396.332
1.14
1.14
0
19
6269.997333333333
196485.005
189926.7525
6269.997333333333
0.0
189926.7525
589455.015
0.0
6269.997333333333
387661.7916666667
5308.218333333333
189926.7525
397.3787
1.68
1.68
0
4
0.0
475765.4291666666
486626.30625
0.0
442599.1175
486626.30625
432421.3329166668
552275.8370833333
0.0
541416.0299999998
410114.82833333337
486626.30625
734.5691
9.5
9.5
0
29
Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
0.0
685562.1183333333
709448.0549999999
0.0
1090548.8908333334
709448.0549999999
701746.3758333334
264391.0883333333
0.0
665537.9344444446
705586.3022222223
709448.0549999999
328.248
0.78
0.78
0
40
19850.865
124793.11766666666
132140.20750000002
19850.865
124477.055
132140.20750000002
122600.943375
127301.354625
19850.865
123237.61933333334
126348.616
132140.20750000002
356.2792
1.16
1.16
0
37
0.0
290361.9306944444
311033.91000000003
0.0
248099.28625
311033.91000000003
249636.83
373349.6758333333
0.0
303639.3972222222
277084.4641666667
311033.91000000003
960.6616
9.13
9.13
0
1
222164.44000000003
323667.8907638889
264442.315
222164.44000000003
285610.61
264442.315
270735.87520833337
414657.1870833333
222164.44000000003
317731.19444444444
329604.58708333335
264442.315
447.3466
8.64
8.64
0
2
Spectral Match to Diisodecyl phthalate from NIST14
nan
nan
140728.99183333333
273431.72777777776
276517.51249999995
140728.99183333333
252764.3175
276517.51249999995
260553.3004166667
306977.5654166667
140728.99183333333
278907.05138888885
267956.4041666666
276517.51249999995
642.6028
10.77
10.77
0
1
0.0
12912.311916666667
12968.8164375
0.0
13182.510766666666
12968.8164375
15101.816070833333
10452.6089125
0.0
14301.78067777778
11522.843155555556
12968.8164375
330.3364
1.55
1.55
0
19
57787.975
359811.3033888889
376431.845
57787.975
146548.73816666668
376431.845
167935.33908333335
764949.8329166666
57787.975
277962.68538888893
441659.92138888896
376431.845
896.7689
11.07
11.07
0
1
TG(18:1/18:2/18:3); [M+NH4]+ C57H102N1O6
nan
nan
281321.1533333333
436152.6041666667
439489.7875
281321.1533333333
419953.32583333337
439489.7875
414485.04625
474019.4404166667
281321.1533333333
484766.8699999999
387538.3383333333
439489.7875
478.3889
8.38
8.38
0
2
0.0
28489.658527777778
0.0
0.0
84672.24037500001
0.0
796.7352083333334
0.0
0.0
496.0474722222222
56483.26958333333
0.0
288.2167
0.67
0.67
0
71
0.0
280104.551125
300823.5325
0.0
235328.0710833333
300823.5325
237340.5314583333
367645.0508333333
0.0
269189.36266666674
291019.7395833333
300823.5325
852.5594
8.47
8.47
0
1
249722.44833333333
317477.0991666667
313311.65875
249722.44833333333
288106.14791666664
313311.65875
302731.57666666666
361593.5729166667
249722.44833333333
327638.9894444444
307315.20888888894
313311.65875
656.582
10.61
10.61
0
21
TAG (12:0/12:0/12:0)
nan
nan
0.0
264259.7995555556
274721.66500000004
0.0
302689.5189583333
274721.66500000004
282888.4454166666
207201.4342916667
0.0
363876.6988888888
164642.9002222222
274721.66500000004
762.5276
8.35
8.35
0
1
0.0
154060.79904166667
179006.71125
0.0
155243.55554166666
179006.71125
107102.62325
199836.21833333332
0.0
140110.55416666667
168011.04391666668
179006.71125
786.6004
9.64
9.64
0
29
0.0
593947.1697222223
646556.7375
0.0
450674.7138750001
646556.7375
602106.7932083333
729060.0020833333
0.0
137606.19833333333
1050288.141111111
646556.7375
611.1604
0.59
0.59
0
90
Rutin
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
0.0
648457.043236111
562196.5075000001
0.0
164975.93875
562196.5075000001
188148.048875
1592247.142083333
0.0
455997.4334166667
840916.6530555557
562196.5075000001
894.7531
10.97
10.97
0
1
TG(18:2/18:2/18:3); [M+NH4]+ C57H100N1O6
nan
nan
0.0
33977.6233875
20690.279312500003
0.0
43108.6745375
20690.279312500003
58824.19562499999
0.0
0.0
65073.68088888889
2881.565886111111
20690.279312500003
824.5515
2.59
2.59
0
62
948.7469
131722.5694861111
133403.855625
948.7469
364883.57416666666
133403.855625
18885.199375
11398.934916666663
948.7469
134385.1480277778
129059.99094444443
133403.855625
207.159
0.69
0.69
0
19
0.0
155214.01993888887
177447.68625
0.0
105743.693125
177447.68625
37052.642525
322845.7241666667
0.0
156995.88140555553
153432.1584722222
177447.68625
429.3725
8.63
8.63
0
72
46558.75583333333
90197.97984722222
29592.612625
46558.75583333333
4040.3092083333327
29592.612625
262631.048
3922.582333333333
46558.75583333333
177376.96755555554
3018.992138888889
29592.612625
244.1905
0.69
0.69
0
16
53655.3375
415363.2443888889
423996.34625
53655.3375
349005.54275
423996.34625
415296.0491666666
481788.14125
53655.3375
429031.1569444445
401695.3318333334
423996.34625
316.3208
1.17
1.17
0
19
METHYL STEARATE
CCCCCCCCCCCCCCCCCC(=O)OC
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
0.0
24896.89236111111
0.0
0.0
0.0
0.0
74690.67708333333
0.0
0.0
49793.78472222222
0.0
0.0
388.3421
0.89
0.89
0
4
0.0
192489.54468055555
200167.605
0.0
228984.14308333336
200167.605
156076.95970833334
192407.53125
0.0
255183.49361111104
129795.59575000002
200167.605
798.6445
9.86
9.86
0
67
0.0
197861.12719444445
211280.28
0.0
160281.88033333333
211280.28
213608.31937500005
219693.181875
0.0
239592.5170833333
156129.73730555558
211280.28
799.5327
8.39
8.39
0
7
0.0
165374.27318055558
165249.25
0.0
189856.44458333333
165249.25
127379.86204166668
178886.5129166667
0.0
186966.2668611111
143782.27950000003
165249.25
830.6868
10.87
10.87
0
116
13793.98
262037.6375
249766.2025
13793.98
0.0
249766.2025
786112.9125
0.0
13793.98
514602.5833333333
9472.691666666668
249766.2025
354.3364
2.31
2.31
0
4
0.0
451746.3141874999
463685.1
0.0
885406.24625
463685.1
410264.045
59568.6513125
0.0
671057.4387361112
232435.18963888887
463685.1
796.6599
10.59
10.59
0
4
0.0
391573.75833333336
414806.15375
0.0
464761.4066666667
414806.15375
368555.67125
341404.1970833334
0.0
394000.7441666667
389146.7725
414806.15375
742.5823
9.11
9.11
0
122
0.0
1298260.495
1322288.375
0.0
856576.8708333335
1322288.375
698827.7783333333
2339376.8358333334
0.0
1617845.514722222
978675.4752777776
1322288.375
954.6147
6.84
6.84
0
1
0.0
594236.387075
615209.86625
0.0
340187.5668333333
615209.86625
355052.1260583333
1087469.4683333335
0.0
310623.84720555553
877848.9269444444
615209.86625
597.1448
0.59
0.59
0
90
MEGxp0_001324
O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
InChI=1S/C26H28O16/c27-6-15-17(33)19(35)22(42-25-23(36)26(37,7-28)8-38-25)24(40-15)41-21-18(34)16-13(32)4-10(29)5-14(16)39-20(21)9-1-2-11(30)12(31)3-9/h1-5,15,17,19,22-25,27-33,35-37H,6-8H2/t15?,17?,19?,22?,23-,24?,25+,26+/m0/s1
0.0
566414.9319444444
610589.3700000001
0.0
634972.91125
610589.3700000001
673748.4645833333
390523.42
0.0
740188.5872222224
392641.2766666667
610589.3700000001
764.5433
8.83
8.83
0
1
0.0
12601.097616666666
6032.5622125
0.0
0.0
6032.5622125
37626.394004166665
176.89884583333333
0.0
24393.55575277777
808.6394805555556
6032.5622125
209.1535
2.73
2.73
0
2
917083.9566666668
988516.6616666666
953509.21375
917083.9566666668
988620.7495833331
953509.21375
987192.8795833332
989736.3558333332
917083.9566666668
993432.8505555555
983600.4727777778
953509.21375
628.3741
10.48
10.48
0
21
0.0
435133.5826388889
433812.265
0.0
455534.6508333333
433812.265
426509.8666666666
423356.2304166667
0.0
535086.1102777779
335181.05499999993
433812.265
884.2395
0.58
0.58
0
49
65743.08666666667
327644.0063888889
343755.36625
65743.08666666667
377146.6420833333
343755.36625
348757.33125
257028.0458333333
65743.08666666667
305950.6541666666
349337.3586111111
343755.36625
492.4045
2.72
2.72
0
15
622673.5416666666
842947.2733333333
841721.885
622673.5416666666
897762.5991666666
841721.885
852933.2008333333
778146.02
622673.5416666666
870418.1766666666
815476.3700000001
841721.885
602.4624
2.36
2.36
0
9
0.0
1834868.1034722223
1869474.7625
0.0
2820718.170833333
1869474.7625
1989560.8083333336
694325.3312499999
0.0
1757288.7655555557
1912447.441388889
1869474.7625
293.2109
0.95
0.95
0
2
0.0
32118.597222222223
1216.93875
0.0
0.0
1216.93875
96355.79166666669
0.0
0.0
64237.194444444445
0.0
1216.93875
352.3208
0.91
0.91
0
4
0.0
82692.19720138889
79789.93174999999
0.0
16312.2906375
79789.93174999999
9766.82055
221997.4804166667
0.0
83675.84102777779
81708.55337499999
79789.93174999999
609.528
9.52
9.52
0
60
0.0
310219.2675
323094.60250000004
0.0
333925.4629166667
323094.60250000004
269679.16875
327053.17083333334
0.0
325935.01138888893
294503.52361111104
323094.60250000004
524.371
2.67
2.67
0
29
Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
11206.395
0.0
0.0
0.0
0.0
33619.185
0.0
0.0
22412.79
0.0
0.0
413.4098
2.3
2.3
0
9
0.0
513502.1722222222
519558.18500000006
0.0
588706.8029166666
519558.18500000006
493231.93625
458567.7775
0.0
540262.8047222223
486741.5397222222
519558.18500000006
415.2014
0.61
0.61
0
35
150994.3566666667
2243811.3819444445
2510169.9625
150994.3566666667
2138879.9958333336
2510169.9625
2118256.1
2474298.0500000003
150994.3566666667
2313988.958333333
2173633.8055555555
2510169.9625
415.2113
0.78
0.78
0
124
SCHEMBL506340
COCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C(O)C1
"InChI=1S/C19H28ClN3O4/c1-26-7-2-5-23-6-3-12(16(24)11-23)10-22-19(25)14-9-15(20)17(21)13-4-8-27-18(13)14/h9,12,16,24H,2-8,10-11,21H2,1H3,(H,22,25)/t12-,16+/m1/s1"
0.0
87526.36720138889
90725.443125
0.0
57388.440875
90725.443125
51318.50672916666
153872.154
0.0
99633.74797222222
75418.98643055555
90725.443125
833.5172
8.01
8.01
0
1
62534.5385
134833.80708333332
146052.925
62534.5385
114167.92708333331
146052.925
160054.67125
130278.82291666669
62534.5385
153809.2849722222
115858.32919444444
146052.925
304.2844
1.03
1.03
0
18
3419.892
44550.93958333334
44451.722625
3419.892
58244.86633333333
44451.722625
56773.30974999999
18634.642666666667
3419.892
52018.63658888888
37083.24257777779
44451.722625
448.2903
1.19
1.19
0
30
27349.4195
626847.2573611111
634639.2250000001
27349.4195
650107.4708333333
634639.2250000001
648270.6516666667
582163.6495833333
27349.4195
614922.7038888889
638771.8108333333
634639.2250000001
118.0651
0.65
0.65
0
6
0.0
229624.9753333333
225416.24125
0.0
438133.30808333337
225416.24125
210158.90425
40582.71366666667
0.0
122749.55808333334
336500.3925833333
225416.24125
272.2219
0.73
0.73
0
71
0.0
6018.511388888888
0.0
0.0
0.0
0.0
18055.534166666665
0.0
0.0
12037.022777777776
0.0
0.0
382.3678
3.45
3.45
0
4
0.0
309729.0913888889
277729.76875
0.0
77331.57754166667
277729.76875
88545.69495833333
763310.0016666666
0.0
221253.99361111116
398204.18916666665
277729.76875
895.7575
10.97
10.97
0
1
44491.645666666656
104434.44069444443
112126.34425
44491.645666666656
93295.588875
112126.34425
141117.402625
78890.33058333334
44491.645666666656
102242.71313888888
106626.16825
112126.34425
740.6758
11.05
11.05
0
21
TAG (14:0/14:0/14:0)
nan
nan
0.0
9064538.003333334
9645442.25
0.0
8141511.976666667
9645442.25
10159627.791666666
8892474.241666667
0.0
6769594.076111112
11359481.930555556
9645442.25
146.0811
0.59
0.59
0
73
0.0
319307.58580694447
348644.445
0.0
459561.95166666666
348644.445
496754.1554166667
1606.6503375
0.0
294905.3280027777
343709.8436111111
348644.445
609.2705
1.58
1.58
0
85
3.10S-Hydroxypheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,35-/m0/s1
2081.709333333333
2274490.929166666
2388346.9875
2081.709333333333
2336915.5625
2388346.9875
2334559.7375000003
2151997.4875000003
2081.709333333333
2243149.4305555555
2305832.427777778
2388346.9875
191.1449
0.64
0.64
0
35
0.0
822493.3036111111
860731.70625
0.0
820280.4716666667
860731.70625
809878.2275
837321.2116666666
0.0
631791.6447222222
1013194.9625
860731.70625
852.251
0.58
0.58
0
49
0.0
71545.51130555554
72571.72425
0.0
27855.440958333333
72571.72425
65538.16033333332
121242.932625
0.0
93727.01836111111
49364.00425
72571.72425
178.1227
0.73
0.73
0
78
75199.15716666667
110811.05954166668
117513.6925
75199.15716666667
118018.651625
117513.6925
112735.82083333332
101678.70616666669
75199.15716666667
113389.25174999998
108232.86733333331
117513.6925
502.3736
1.51
1.51
0
14
0.0
116276.10105555555
130623.54225
0.0
183337.41666666663
130623.54225
159933.8089583333
5557.077541666667
0.0
145266.93405555552
87285.26805555556
130623.54225
484.4512
8.82
8.82
0
4
0.0
26177.58054166667
8564.908374999999
0.0
37072.00308333334
8564.908374999999
41460.73854166667
0.0
0.0
49072.61316666667
3282.547916666667
8564.908374999999
1028.776
10.62
10.62
0
68
0.0
34990.572222222225
7338.9693625
0.0
0.0
7338.9693625
104971.71666666667
0.0
0.0
69981.14444444445
0.0
7338.9693625
417.405
1.22
1.22
0
47
8044.0435
23314.799347222222
3736.278975
8044.0435
0.0
3736.278975
69944.39804166667
0.0
8044.0435
46259.35055555556
370.2481388888889
3736.278975
334.3102
1.32
1.32
0
4
0.0
12338.667222222222
0.0
0.0
0.0
0.0
37016.00166666667
0.0
0.0
22785.097222222223
1892.237222222222
0.0
336.3259
4.6
4.6
0
4
0.0
161617.18127777777
159311.440625
0.0
195957.87791666665
159311.440625
122334.63483333332
166559.03108333334
0.0
164974.62469444444
158259.73786111112
159311.440625
551.5031
8.96
8.96
0
24
AEG(o-16:2/16:0)
nan
nan
0.0
1748924.3690277776
1776438.6875
0.0
1548751.1150000002
1776438.6875
1549331.9691666665
2148690.0229166667
0.0
1702241.4141666668
1795607.3238888886
1776438.6875
758.569
8.96
8.96
0
29
Spectral Match to 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
553199.9876388889
519814.0525
0.0
162747.1335833333
519814.0525
68292.95183333334
1428559.8775000002
0.0
560626.9499722222
545773.0253055556
519814.0525
766.6494
11.03
11.03
0
4
317331.6588333333
2103.7001375
0.0
317331.6588333333
519.5686833333333
0.0
4633.330833333333
1158.200895833333
317331.6588333333
209.23955555555557
3998.160719444444
0.0
205.1434
0.76
0.76
0
2
0.0
1913.0120833333333
0.0
0.0
5113.6217916666665
0.0
306.4737083333333
318.94075000000004
0.0
972.4091666666668
2853.615
0.0
358.3676
2.39
2.39
0
19
0.0
17154.146722222224
573.2697125
0.0
0.0
573.2697125
51462.44016666667
0.0
0.0
33831.78222222222
476.51122222222216
573.2697125
348.2889
1.19
1.19
0
34
0.0
25112.078472222223
14121.925
0.0
1524.933625
14121.925
1984.7783333333336
71826.52345833334
0.0
25717.72902777778
24506.427916666667
14121.925
738.5064
8.17
8.17
0
1
PE(18:2/18:3); [M+H]+ C41H73N1O8P1
nan
nan
0.0
47937.77022222223
4289.518875
0.0
0.0
4289.518875
143813.3106666667
0.0
0.0
95359.79722222225
515.7432222222222
4289.518875
352.3207
1.15
1.15
0
4
0.0
199971.79266666668
206443.305
0.0
205943.42616666667
206443.305
205006.2325
188965.7193333333
0.0
201296.9064444444
198646.67888888888
206443.305
740.5435
9.03
9.03
0
1
25964.541666666668
188660.61394444449
217767.81625
25964.541666666668
173526.54916666666
217767.81625
168404.0905833333
224051.2020833333
25964.541666666668
175995.47305555557
201325.7548333333
217767.81625
586.5403
10.35
10.35
0
1
DAG (16:0/16:0)
nan
nan
78940.22016666667
109528.78990277776
114049.42425
78940.22016666667
116289.13345833334
114049.42425
112049.13583333332
100248.10041666668
78940.22016666667
112659.33394444446
106398.24586111112
114049.42425
432.3318
4.32
4.32
0
52
0.0
11871.495555555555
0.0
0.0
0.0
0.0
35614.48666666667
0.0
0.0
19629.009444444448
4113.981666666667
0.0
649.6607
5.59
5.59
0
80
0.0
700043.7400763888
753989.815
0.0
903328.5545833332
753989.815
1160270.42525
36532.24039583334
0.0
1012279.697102778
387807.78305
753989.815
813.5118
3.88
3.88
0
7
0.0
185559.78944444447
195280.62625000003
0.0
157221.818875
195280.62625000003
111245.96304166666
288211.5864166667
0.0
159724.72858333332
211394.8503055556
195280.62625000003
607.2912
2.75
2.75
0
79
0.0
356852.2254777777
360527.11125
0.0
283149.90455833334
360527.11125
292756.40645833337
494650.36541666667
0.0
97188.9865111111
616515.4644444444
360527.11125
449.1075
0.6
0.6
0
90
Trifolin
O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
0.0
69477.50931527778
61073.081375
0.0
10955.550279166666
61073.081375
5983.276375
191493.7012916667
0.0
55177.68666666667
83777.3319638889
61073.081375
906.7185
10.29
10.29
0
1
0.0
294095.9627638889
262821.85250000004
0.0
80351.86679166666
262821.85250000004
77065.33150000001
724870.69
0.0
239384.11433333333
348807.8111944444
262821.85250000004
870.7537
11.07
11.07
0
1
TG(16:0/18:2/18:3); [M+NH4]+ C55H100N1O6
nan
nan
0.0
226346.71512777777
257952.87875
0.0
500675.7543625
257952.87875
178364.3910208333
0.0
0.0
392942.5054444445
59750.92481111112
257952.87875
617.5038
6.12
6.12
0
11
0.0
767141.2583333333
786083.8200000001
0.0
704696.6858333334
786083.8200000001
969003.2945833332
627723.7945833333
0.0
794328.3663888888
739954.1502777777
786083.8200000001
915.601
9.48
9.48
0
87
0.0
2638073.2819444444
2664221.05
0.0
2867046.1208333336
2664221.05
2619716.5875
2427457.1375
0.0
3288833.561111111
1987313.0027777783
2664221.05
429.3725
6.94
6.94
0
72
0.0
11745.70080972222
1311.07045
0.0
0.0
1311.07045
34994.79509583333
242.30733333333333
0.0
23204.713888888888
286.6877305555556
1311.07045
193.1587
2.73
2.73
0
62
0.0
65309.80320833334
43954.12125
0.0
115188.01666666666
43954.12125
80741.39295833332
0.0
0.0
33169.34069444444
97450.26572222222
43954.12125
1352.3725
11.05
11.05
0
3
0.0
268334.8327361112
268965.94125
0.0
116566.20304166668
268965.94125
92053.87766666668
596384.4175
0.0
270963.18186111114
265706.4836111111
268965.94125
608.5246
9.53
9.53
0
1
DAG (16:0/18:3)
nan
nan
0.0
175555.5083277778
184100.45625
0.0
258482.09791666665
184100.45625
265815.0225
2369.4045666666666
0.0
130588.22024999998
220522.79640555556
184100.45625
279.2316
1.06
1.06
0
2
21830.527
180566.99705555555
182645.16375
21830.527
86382.5975
182645.16375
236382.707
218935.68666666668
21830.527
237078.08483333336
124055.90927777776
182645.16375
310.3101
4.07
4.07
0
12
0.0
34686.056208333335
26393.923
0.0
36263.039541666665
26393.923
58420.01291666667
9375.116166666669
0.0
14870.62402777778
54501.48838888889
26393.923
910.7493
10.43
10.43
0
1
38473.20066666666
142127.69531944446
154994.055
38473.20066666666
105281.26775
154994.055
140388.252
180713.56620833336
38473.20066666666
142433.1536111111
141822.23702777777
154994.055
579.5339
10.59
10.59
0
24
0.0
251095.1437083333
268535.76125
0.0
268638.14208333334
268535.76125
268381.445125
216265.8439166667
0.0
314442.1061111111
187748.1813055556
268535.76125
575.5032
8.82
8.82
0
4
AEG(o-16:3/18:1)
nan
nan
0.0
8544.731805555555
0.0
0.0
0.0
0.0
25634.195416666666
0.0
0.0
17089.46361111111
0.0
0.0
455.4205
1.31
1.31
0
9
0.0
5227.385527777778
0.0
0.0
141.26741666666666
0.0
15540.889166666668
0.0
0.0
10454.771055555557
0.0
0.0
559.269
2.1
2.1
0
110
0.0
8406.232944444444
0.0
0.0
0.0
0.0
25218.69883333333
0.0
0.0
16433.271666666667
379.1942222222222
0.0
214.18
1.57
1.57
0
4
0.0
64490.835375
74134.5235
0.0
57080.50745833333
74134.5235
110175.34654166666
26216.652125000004
0.0
84297.05613888887
44684.61461111111
74134.5235
777.5481
9.35
9.35
0
7
0.0
70395.90643055557
69720.607
0.0
106535.77495833334
69720.607
104651.94433333332
0.0
0.0
42188.825277777774
98602.98758333334
69720.607
427.3932
8.53
8.53
0
4
0.0
37960.055243055554
32639.156
0.0
8687.7536875
32639.156
6221.6895
98970.72254166666
0.0
39611.03415277778
36309.07633333333
32639.156
740.5221
8.63
8.63
0
1
PE(18:2/18:2); [M+H]+ C41H75N1O8P1
nan
nan
0.0
85524.67277777777
71835.07024999999
0.0
1174.487791666667
71835.07024999999
255399.53054166667
0.0
0.0
167991.33305555556
3058.0125
71835.07024999999
368.3158
1.32
1.32
0
50
0.0
12201.22097222222
2174.19495
0.0
0.0
2174.19495
36603.66291666666
0.0
0.0
24402.441944444443
0.0
2174.19495
459.4155
3.05
3.05
0
9
0.0
4391.693472222222
0.0
0.0
0.0
0.0
13175.080416666666
0.0
0.0
8783.386944444444
0.0
0.0
256.227
4.52
4.52
0
4
0.0
72910.77718055557
81638.8675
0.0
89795.15462500001
81638.8675
68420.44383333332
60516.73308333333
0.0
102719.48083333332
43102.07352777777
81638.8675
516.3894
3.33
3.33
0
4
0.0
141244.43443055556
162291.44675
0.0
98484.65520833334
162291.44675
81986.48700000001
243262.1610833333
0.0
3415.046083333333
279073.82277777774
162291.44675
440.2652
0.62
0.62
0
35
0.0
164781.14719444443
158960.91875
0.0
228951.1753333333
158960.91875
265392.26625000004
0.0
0.0
139791.82911111106
189770.46527777775
158960.91875
609.4874
8.07
8.07
0
101
0.0
8706.052777777779
0.0
0.0
0.0
0.0
26118.158333333336
0.0
0.0
0.0
17412.105555555558
0.0
334.2739
0.85
0.85
0
127
0.0
125777.85394444445
127797.655
0.0
156446.631875
127797.655
137311.78575
83575.14420833334
0.0
125137.61047222222
126418.09741666664
127797.655
416.247
0.62
0.62
0
35
330728.5697333333
2206509.798611111
2508415.8
330728.5697333333
2100029.891666667
2508415.8
2072538.9375
2446960.5666666664
330728.5697333333
2306585.0416666665
2106434.555555556
2508415.8
432.2379
0.77
0.77
0
124
PD162797
CCNc1c2nc(C(C)C)n(Cc3cc(OC4CCCC4)c(OC)cc3)c2ncn1
"InChI=1S/C23H31N5O2/c1-5-24-21-20-23(26-14-25-21)28(22(27-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26)"
0.0
83168.70430555556
80313.842
0.0
40738.404
80313.842
42219.01720833334
166548.69170833332
0.0
78653.50261111111
87683.90600000002
80313.842
961.5857
8.0
8.0
0
7
0.0
57970.81296527778
58433.537125
0.0
55095.15625
58433.537125
48504.6999375
70312.58270833333
0.0
59851.853194444455
56089.77273611111
58433.537125
478.2926
1.41
1.41
0
84
0.0
3951.442777777778
0.0
0.0
0.0
0.0
11854.328333333331
0.0
0.0
7902.885555555556
0.0
0.0
579.5095
4.2
4.2
0
9
18542.664
8946402.756944444
8922151.0
18542.664
9204877.104166666
8922151.0
8799079.229166666
8835251.9375
18542.664
8920194.819444444
8972610.694444444
8922151.0
461.2068
0.6
0.6
0
35
188516.245
12970960.895833334
12870472.375
188516.245
9438786.229166666
12870472.375
15285852.916666666
14188243.541666666
188516.245
13026412.027777778
12915509.763888888
12870472.375
205.1334
0.64
0.64
0
35
5-methoxy AMT
53061.14833333334
4955.596986111112
0.0
53061.14833333334
0.0
0.0
14256.664583333331
610.1263749999999
53061.14833333334
9504.443055555555
406.7509166666666
0.0
273.2535
0.72
0.72
0
4
0.0
56694.14090972222
63223.92075
0.0
87718.905875
63223.92075
50952.8635625
31410.653291666666
0.0
39622.684527777776
73765.59729166667
63223.92075
766.6494
10.82
10.82
0
4
0.0
296489.16534722224
306819.505
0.0
325890.58958333335
306819.505
353275.42083333334
210301.485625
0.0
249259.06625000003
343719.26444444444
306819.505
522.3553
1.79
1.79
0
29
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
104369.21036111112
110019.29125
0.0
110489.37658333332
110019.29125
117763.60708333337
84854.64741666666
0.0
77616.41002777778
131122.01069444444
110019.29125
908.733
10.24
10.24
0
1
0.0
545280.7713888888
525557.20875
0.0
877795.13375
525557.20875
596502.4125
161544.76791666666
0.0
501234.95
589326.5927777778
525557.20875
338.2687
0.95
0.95
0
102
0.0
60903.6761875
68316.416625
0.0
47644.95095833333
68316.416625
70053.42956250001
65012.64804166667
0.0
77378.23283333333
44429.11954166667
68316.416625
794.5776
8.39
8.39
0
1
707619.25
1159753.5836111112
1190747.25875
707619.25
1120522.2170833333
1190747.25875
990317.8045833334
1368420.7291666667
707619.25
1361541.1369444446
957966.0302777776
1190747.25875
464.3733
8.38
8.38
0
2
41551.915
505157.6819444445
543589.3875
41551.915
883867.9483333334
543589.3875
631605.0975
0.0
41551.915
239719.61944444448
770595.7444444444
543589.3875
1055.2976
10.79
10.79
0
3
0.0
42757.71551388889
14419.789125
0.0
70634.11445833334
14419.789125
57639.03208333333
0.0
0.0
19268.040083333333
66247.39094444444
14419.789125
1350.3727
11.05
11.05
0
3
0.0
5520.212222222222
0.0
0.0
0.0
0.0
16560.63666666667
0.0
0.0
11040.424444444445
0.0
0.0
455.4569
2.03
2.03
0
9
0.0
208932.368625
245955.7025
0.0
397053.8718333333
245955.7025
115273.26245833334
114469.97158333332
0.0
127050.56922222224
290814.16802777775
245955.7025
309.1461
0.7
0.7
0
48
0.0
2457025.009722222
2541728.025
0.0
2485415.3000000003
2541728.025
2204915.6083333334
2680744.1208333336
0.0
2491115.677777778
2422934.341666667
2541728.025
496.3396
1.71
1.71
0
29
Spectral Match to Lyso-PC(16:0) from NIST14
nan
nan
1100.2656333333332
25168.320345833334
23724.60475
1100.2656333333332
22465.409975
23724.60475
27366.087
25673.4640625
1100.2656333333332
27952.703147222222
22383.937544444445
23724.60475
376.3418
4.48
4.48
0
1
0.0
71769.52468055555
78335.286125
0.0
75297.37633333333
78335.286125
71664.43908333335
68346.758625
0.0
89065.37863888888
54473.67072222222
78335.286125
353.2683
1.57
1.57
0
4
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
85071.59166666666
210991.0734166667
211341.33125
85071.59166666666
214579.37583333332
211341.33125
212663.5356666667
205730.30875
85071.59166666666
220817.64072222225
201164.5061111111
211341.33125
404.2066
0.72
0.72
0
126
Prazobind
COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1
"InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)"
0.0
102458.03395833334
92646.638875
0.0
144632.8988333333
92646.638875
162741.20304166668
0.0
0.0
109564.83752777778
95351.2303888889
92646.638875
364.2245
0.81
0.81
0
40
6142.224249999999
172459.8416319444
193369.57375
6142.224249999999
309957.756125
193369.57375
92196.35372916669
115225.41504166668
6142.224249999999
131129.3903888889
213790.292875
193369.57375
450.2696
0.61
0.61
0
71
0.0
31366.092256944445
26571.543875000003
0.0
43959.58408333333
26571.543875000003
42310.88489583334
7827.807791666666
0.0
22048.03218055556
40684.15233333333
26571.543875000003
884.7328
10.45
10.45
0
1
0.0
6554.438447222222
560.025125
0.0
10016.842616666669
560.025125
9646.472725
0.0
0.0
2233.0595916666666
10875.817302777778
560.025125
552.1964
6.31
6.31
0
3
Contaminant vial septum ThermoFisher C5000-44B
270992.65
1843571.3727777775
1917296.2125
270992.65
1738144.1708333334
1917296.2125
1810170.9625
1982398.985
270992.65
1831251.1333333333
1855891.612222222
1917296.2125
288.2895
0.94
0.94
0
19
0.0
43039.57424305556
40088.5095
0.0
43290.4089375
40088.5095
85828.31379166666
0.0
0.0
62009.028333333335
24070.120152777778
40088.5095
772.5484
5.16
5.16
0
29
0.0
1554.2771194444445
0.0
0.0
0.0
0.0
655.2707916666667
4007.560566666667
0.0
2816.8985722222224
291.65566666666666
0.0
353.3522
2.61
2.61
0
105
0.0
19288.586730555555
23388.6429125
0.0
11893.397470833334
23388.6429125
6822.695083333333
39149.6676375
0.0
25444.535780555558
13132.637680555556
23388.6429125
569.4324
3.23
3.23
0
8
16994.939166666667
894337.9611111111
1015810.07625
16994.939166666667
868034.0545833333
1015810.07625
842079.4870833334
972900.3416666668
16994.939166666667
917757.4691666669
870918.4530555555
1015810.07625
637.3046
1.65
1.65
0
135
AC1L1X1Z CollisionEnergy:102040
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1"
703614.61
632015.8048611111
566498.6912499999
703614.61
634002.5075
566498.6912499999
615239.5304166666
646805.3766666666
703614.61
620448.6938888889
643582.9158333333
566498.6912499999
536.1652
8.5
8.5
0
3
Contaminants septum vial Thermo C4000-53 and C4000-54 serie
0.0
223999.83045833337
229565.0
0.0
234481.6618333333
229565.0
251010.644125
186507.18541666667
0.0
234975.5395555556
213024.12136111117
229565.0
800.6162
9.97
9.97
0
29
0.0
8477.379527777777
0.0
0.0
0.0
0.0
25432.138583333333
0.0
0.0
16954.759055555554
0.0
0.0
418.4084
1.22
1.22
0
47
230512.2333333333
543040.1788888888
575635.2374999999
230512.2333333333
440407.30833333335
575635.2374999999
672953.9841666667
515759.2441666666
230512.2333333333
557842.8519444442
528237.5058333332
575635.2374999999
684.6133
10.78
10.78
0
21
TAG (12:0/12:0/14:0)
nan
nan
0.0
22987.57044444444
22713.723250000003
0.0
48060.47250000001
22713.723250000003
20503.694041666666
398.5447916666667
0.0
3761.370388888889
42213.7705
22713.723250000003
326.3051
2.45
2.45
0
63
Spectral Match to N-Oleoylethanolamine from NIST14
nan
nan
0.0
38569.66707361111
37585.34225
0.0
23068.435262500003
37585.34225
18304.068125
74336.49783333333
0.0
51748.61820833334
25390.71593888889
37585.34225
856.5236
5.53
5.53
0
1
0.0
75671.47102777779
84573.03125
0.0
71291.565
84573.03125
67886.76408333333
87836.08399999999
0.0
77212.86658333334
74130.07547222222
84573.03125
548.3005
1.45
1.45
0
124
0.0
35028.04718055556
24955.22575
0.0
61047.45275
24955.22575
44036.68879166667
0.0
0.0
16833.7845
53222.30986111111
24955.22575
1185.5448
1.94
1.94
0
20
35492.83833333333
499332.02275
515289.96375
35492.83833333333
874143.3054583333
515289.96375
623270.9166666666
581.846125
35492.83833333333
235450.9549444444
763213.0905555557
515289.96375
1054.2969
10.79
10.79
0
3
24006.91916666667
177840.89118055554
183465.28125
24006.91916666667
105787.61166666668
183465.28125
152253.88020833334
275481.18166666664
24006.91916666667
219465.5584722222
136216.2238888889
183465.28125
308.2946
2.62
2.62
0
12
0.0
63120.10393055555
68681.98525
0.0
98530.24245833332
68681.98525
90830.06933333332
0.0
0.0
36596.91916666666
89643.28869444443
68681.98525
409.3826
8.53
8.53
0
4
0.0
487782.692
496697.62625
0.0
697813.13625
496697.62625
676461.7804166666
89073.15933333333
0.0
435055.99816666666
540509.3858333332
496697.62625
277.2161
1.1
1.1
0
45
Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14
nan
nan
792672.09
1496029.4833333334
1548367.25
792672.09
1518375.9958333336
1548367.25
1538779.7
1430932.754166667
792672.09
1490581.941666667
1501477.025
1548367.25
708.5112
9.26
9.26
0
58
61054.94666666666
298337.2055555556
316351.005
61054.94666666666
317039.8566666667
316351.005
295944.95625
282026.80375
61054.94666666666
284746.2369444444
311928.17416666663
316351.005
334.2949
0.88
0.88
0
127
0.0
65208.53476388889
60259.0835
0.0
112808.23508333332
60259.0835
82817.36920833333
0.0
0.0
44142.87102777777
86274.1985
60259.0835
574.5556
10.83
10.83
0
5
0.0
132050.3217986111
138460.64125000002
0.0
122612.23804166669
138460.64125000002
43989.84902083333
229548.87833333333
0.0
139653.30231944445
124447.34127777778
138460.64125000002
749.6228
9.95
9.95
0
4
0.0
107417.91041666668
113403.8345
0.0
225124.74266666663
113403.8345
94656.44325
2472.545333333333
0.0
168656.5191388889
46179.30169444444
113403.8345
761.6227
10.58
10.58
0
4
0.0
103222.59281944444
114740.44375
0.0
122231.217
114740.44375
136766.51275
50670.048708333336
0.0
109798.68152777778
96646.5041111111
114740.44375
766.5594
9.05
9.05
0
1
0.0
68318.53709722223
75750.65062500001
0.0
70452.00391666667
75750.65062500001
16560.47545833333
117943.13191666668
0.0
77850.91127777779
58786.16291666668
75750.65062500001
730.5378
9.27
9.27
0
1
124513.97483333336
109063.99726388889
98309.909625
124513.97483333336
107141.54779166666
98309.909625
90830.65629166667
129219.78770833334
124513.97483333336
109683.47536111112
108444.51916666668
98309.909625
663.4532
9.74
9.74
0
58
aphidicolin
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO
"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1"
0.0
109805.20822222222
113601.303
0.0
122594.5205
113601.303
116225.815
90595.28916666668
0.0
125508.73500000004
94101.68144444445
113601.303
367.2629
1.11
1.11
0
8
68984.22
337268.1841375
347211.44625
68984.22
218458.8019958333
347211.44625
266239.8545833333
527105.8958333334
68984.22
430242.55138888885
244293.8168861112
347211.44625
399.2504
1.06
1.06
0
26
Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
29228.412666666667
403936.9779027778
437868.81875
29228.412666666667
707362.5732916667
437868.81875
504448.36041666666
0.0
29228.412666666667
199729.3285833333
608144.6272222222
437868.81875
1129.3167
10.87
10.87
0
3
0.0
46177.99210555555
48627.70825
0.0
32906.23169166667
48627.70825
26686.376708333333
78941.36791666667
0.0
54085.724638888896
38270.25957222223
48627.70825
568.4272
3.23
3.23
0
8
594280.5833333334
3341129.425
3451939.0625
594280.5833333334
3307628.795833333
3451939.0625
3360631.579166667
3355127.9
594280.5833333334
3364737.5166666666
3317521.333333333
3451939.0625
318.3001
0.83
0.83
0
23
34944.56333333333
483151.7499166667
507801.48
34944.56333333333
844909.2730833333
507801.48
604545.9766666667
0.0
34944.56333333333
226890.53538888888
739412.9644444444
507801.48
1056.2962
10.79
10.79
0
3
373971.9435
622394.6615277777
623753.4275
373971.9435
663364.9333333333
623753.4275
642572.6616666666
561246.3895833334
373971.9435
628179.1694444446
616610.153611111
623753.4275
574.4311
2.36
2.36
0
9
61617.831666666665
150892.13295833333
156208.150625
61617.831666666665
154114.01870833334
156208.150625
149541.0216666667
149021.3585
61617.831666666665
160037.27486111116
141746.99105555555
156208.150625
387.18
0.72
0.72
0
126
969.5423333333332
14854.0615625
13664.86325
969.5423333333332
21916.4556
13664.86325
12495.3394
10150.3896875
969.5423333333332
7779.214694444444
21928.90843055556
13664.86325
486.3432
3.95
3.95
0
78
23548.774166666662
71171.07576388889
62102.5155
23548.774166666662
67066.20891666667
62102.5155
63899.36108333333
82547.65729166668
23548.774166666662
77188.25455555556
65153.89697222222
62102.5155
607.565
10.77
10.77
0
24
0.0
285873.2275
298182.635
0.0
281712.87
298182.635
278694.62875
297212.18375
0.0
253015.42388888888
318731.0311111112
298182.635
537.5352
9.7
9.7
0
69
0.0
109499.14502083334
111871.383625
0.0
122714.85775
111871.383625
99320.2759375
106462.301375
0.0
67274.63740277778
151723.6526388889
111871.383625
409.3826
8.05
8.05
0
4
0.0
170361.98093055555
186061.67
0.0
143955.24445833333
186061.67
124759.28208333332
242371.41625
0.0
208326.1108333333
132397.85102777777
186061.67
784.5847
9.15
9.15
0
29
Spectral Match to Arachidonoylthio-PC from NIST14
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1
0.0
74307.99616666668
66134.103
0.0
91966.79045833331
66134.103
121586.25254166668
9370.9455
0.0
55004.71499999999
93611.27733333332
66134.103
680.5819
10.64
10.64
0
89
0.0
567515.8620277778
616756.82625
0.0
821592.4191666666
616756.82625
769288.1537499999
111667.01316666669
0.0
551409.8944999999
583621.8295555557
616756.82625
346.2585
0.67
0.67
0
40
0.0
8923.720416666667
0.0
0.0
0.0
0.0
26771.16125
0.0
0.0
17847.440833333334
0.0
0.0
793.6274
2.72
2.72
0
28
0.0
84654.82961111111
84752.24075
0.0
65770.15541666666
84752.24075
57470.201250000006
130724.13216666666
0.0
71010.85152777778
98298.80769444443
84752.24075
522.3553
1.65
1.65
0
29
Massbank:PR310845 LPC 18:1
O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC
1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3
0.0
176891.21327777777
180233.65500000003
0.0
259776.6775
180233.65500000003
270896.9623333333
0.0
0.0
112028.90377777778
241753.52277777775
180233.65500000003
555.5134
9.73
9.73
0
104
0.0
27247.533041666666
13694.948125
0.0
44473.644
13694.948125
37268.955125
0.0
0.0
14356.85725
40138.20883333333
13694.948125
295.2266
10.11
10.11
0
27
0.0
20550.821188888887
8521.5302375
0.0
0.0
8521.5302375
61652.463566666665
0.0
0.0
40947.775
153.86737777777776
8521.5302375
487.4467
2.72
2.72
0
9
0.0
215947.48419444443
217383.75625
0.0
422180.36
217383.75625
225662.09258333332
0.0
0.0
158972.7595
272922.2088888889
217383.75625
698.6078
8.97
8.97
0
9
0.0
1426208.7980555557
1511814.3375
0.0
1017984.7225
1511814.3375
773933.6591666667
2486708.0125
0.0
1357516.825
1494900.7711111112
1511814.3375
607.2912
2.56
2.56
0
79
0.0
56948.02573611112
28750.763625
0.0
96349.56679166669
28750.763625
74494.51041666667
0.0
0.0
27829.699166666665
86066.35230555556
28750.763625
1351.3732
11.05
11.05
0
3
0.0
547018.6664444444
590816.5025
0.0
480136.18141666666
590816.5025
614593.9391666666
546325.87875
0.0
399460.1667777777
694577.1661111111
590816.5025
147.0844
0.59
0.59
0
73
0.0
26920.1775
10852.346
0.0
38108.51454166667
10852.346
42652.01795833334
0.0
0.0
2738.785388888889
51101.56961111111
10852.346
557.5288
10.06
10.06
0
104
0.0
212822.91183333332
223744.68875
0.0
173083.86108333335
223744.68875
279154.92291666666
186229.9515
0.0
225115.1826388889
200530.6410277778
223744.68875
936.6616
9.49
9.49
0
1
DGDG(16:0/18:1); [M+NH4]+ C49H94N1O15
nan
nan
0.0
195526.90329166665
200535.93125
0.0
109060.74295833334
200535.93125
52343.01233333334
425176.9545833333
0.0
170754.49141666666
220299.31516666667
200535.93125
712.4909
7.79
7.79
0
1
0.0
736900.8312083334
765254.9750000001
0.0
767987.6612083333
765254.9750000001
917352.1511666666
525362.68125
0.0
1285371.1977777777
188430.4646388889
765254.9750000001
795.5013
7.31
7.31
0
7
0.0
110498.32220833334
109463.90575
0.0
74638.53091666667
109463.90575
90790.50666666668
166065.92904166668
0.0
90434.47063888887
130562.17377777776
109463.90575
963.6014
8.51
8.51
0
7
0.0
93321.41374444443
94490.420625
0.0
70319.236025
94490.420625
82991.91066666666
126653.09454166668
0.0
143788.52677777776
42854.30071111111
94490.420625
613.4822
7.86
7.86
0
1
Spectral Match to Dilinolenin (9c,12c,15c) from NIST14
nan
nan
0.0
200866.13404166664
219400.25125000003
0.0
203873.9110833333
219400.25125000003
203780.05025
194944.44079166665
0.0
179189.41283333336
222542.85525
219400.25125000003
906.7181
9.96
9.96
0
1
3434.697833333333
107539.47613888887
113367.463625
3434.697833333333
126853.47
113367.463625
108820.765625
86944.19279166668
3434.697833333333
110226.25438888888
104852.69788888888
113367.463625
485.2886
1.49
1.49
0
14
0.0
91787.08470833332
86930.2075
0.0
109994.192875
86930.2075
52451.75529166666
112915.30595833332
0.0
116370.1832222222
67203.98619444443
86930.2075
852.6711
10.57
10.57
0
116
0.0
9319.260416666666
0.0
0.0
0.0
0.0
27957.78125
0.0
0.0
14377.606388888888
4260.914444444445
0.0
312.326
5.59
5.59
0
19
1256854.1566666667
2343240.47125
2404117.2075
1256854.1566666667
2330182.8458333337
2404117.2075
2523508.430833333
2176030.137083333
1256854.1566666667
2072555.038888889
2613925.9036111115
2404117.2075
464.3733
8.49
8.49
0
2
0.0
27136.735181944445
25422.09675
0.0
48393.90629166667
25422.09675
31252.9405
1763.3587541666666
0.0
15035.0359
39238.434463888894
25422.09675
380.3369
1.73
1.73
0
19
992.736
9841.943375
3524.1732875
992.736
0.0
3524.1732875
29525.830125
0.0
992.736
19570.06784722222
113.81890277777777
3524.1732875
211.1691
2.72
2.72
0
4
0.0
30311.036291666664
35234.30625
0.0
27122.2224
35234.30625
32766.6011625
31044.2853125
0.0
30339.6927
30282.379883333328
35234.30625
272.2945
1.24
1.24
0
19
0.0
144791.4165277778
166223.9925
0.0
133577.56029166668
166223.9925
299577.5004583333
1219.1888333333334
0.0
273975.4622777778
15607.370777777778
166223.9925
773.5169
8.65
8.65
0
7
0.0
1049816.730277778
1011899.63
0.0
624591.7191666666
1011899.63
482487.9008333334
2042370.5708333333
0.0
1330522.1536111112
769111.3069444444
1011899.63
959.57
6.84
6.84
0
7
0.0
14495.443055555554
0.0
0.0
0.0
0.0
43486.32916666666
0.0
0.0
28990.886111111107
0.0
0.0
411.3942
1.69
1.69
0
9
0.0
6134.260829166667
2951.4532
0.0
1100.2018291666666
2951.4532
3643.825183333333
13658.755475
0.0
10249.802483333331
2018.719175
2951.4532
390.1883
1.26
1.26
0
31
0.0
648863.8019444444
662596.1425000001
0.0
511343.0954166667
662596.1425000001
507926.97541666665
927321.335
0.0
659266.7291666666
638460.8747222223
662596.1425000001
782.5691
8.51
8.51
0
29
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
0.0
212244.32188888887
234304.83125
0.0
263020.2280833333
234304.83125
206581.6315
167131.10608333335
0.0
248925.4834722222
175563.16030555556
234304.83125
929.5035
8.54
8.54
0
87
0.0
25022.765801388887
17907.51625
0.0
11779.396570833333
17907.51625
15949.987583333334
47338.913250000005
0.0
32900.885908333345
17144.645694444444
17907.51625
282.2789
2.36
2.36
0
12
0.0
26362.665475
26981.80125
0.0
14797.894458333336
26981.80125
18738.3312125
45551.77075416667
0.0
28973.034116666666
23752.29683333333
26981.80125
295.1724
1.38
1.38
0
78
438505.5033333334
425264.04625
409018.79375
438505.5033333334
463093.77125
409018.79375
419808.78791666665
392889.5795833333
438505.5033333334
413372.5941666667
437155.4983333333
409018.79375
708.5112
9.33
9.33
0
58
0.0
2101490.415486111
2119731.075
0.0
3218736.3208333333
2119731.075
2921742.579166667
163992.34645833334
0.0
1773930.1356944444
2429050.695277778
2119731.075
277.2161
0.92
0.92
0
45
Spectral Match to 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid from NIST14
nan
nan
125970.41583333332
120362.00547222224
128633.799375
125970.41583333332
102444.114375
128633.799375
118369.67825
140272.22379166668
125970.41583333332
119997.09152777778
120726.91941666669
128633.799375
240.9668
17.43
17.43
0
41
0.0
347608.9033333333
354779.87875000003
0.0
658357.3575
354779.87875000003
384469.3525
0.0
0.0
259335.36166666663
435882.44500000007
354779.87875000003
611.5027
8.97
8.97
0
81
0.0
1394190.1788888888
1430465.35
0.0
1650583.7875
1430465.35
1289166.7708333333
1242819.9783333333
0.0
1586427.6261111111
1201952.7316666665
1430465.35
844.6869
10.44
10.44
0
43
0.0
6768.832777777778
1316.1607
0.0
0.0
1316.1607
20306.498333333333
0.0
0.0
13537.665555555555
0.0
1316.1607
193.1588
3.02
3.02
0
62
0.0
27733.40902777778
3620.0595625
0.0
0.0
3620.0595625
83200.22708333335
0.0
0.0
49368.84888888889
6097.969166666667
3620.0595625
321.3149
5.6
5.6
0
4
693102.6116666667
1132240.5030555555
1101294.25
693102.6116666667
1101239.84875
1101294.25
1186182.6354166667
1109299.025
693102.6116666667
1150775.738611111
1113705.2675
1101294.25
764.5732
9.25
9.25
0
9
PC(P-16:0/20:5); [M+H]+ C44H79N1O7P1
nan
nan
0.0
94198.30886111112
101135.418125
0.0
108850.633125
101135.418125
86526.152625
87218.14083333332
0.0
111340.06869444445
77056.54902777779
101135.418125
818.6866
10.87
10.87
0
22
2315.121333333333
367126.8541666667
420518.27
2315.121333333333
355617.94916666666
420518.27
338650.8541666667
407111.7591666666
2315.121333333333
382908.9613888889
351344.7469444444
420518.27
738.4255
1.64
1.64
0
9
61445.836
23745.58411111111
14670.304125
61445.836
9251.631125
14670.304125
19301.67008333333
42683.451125
61445.836
29024.065611111117
18467.102611111117
14670.304125
218.2112
0.69
0.69
0
19
0.0
16726.98138888889
0.0
0.0
0.0
0.0
50180.94416666666
0.0
0.0
33453.96277777778
0.0
0.0
725.6164
1.69
1.69
0
111
0.0
28811.234736111117
3877.336875
0.0
2800.6195
3877.336875
0.0
83633.08470833332
0.0
45353.44591666668
12269.023555555556
3877.336875
763.638
10.05
10.05
0
4
216623.26
1153911.7865277778
1188396.15
216623.26
745688.0183333332
1188396.15
897505.1995833333
1818542.1416666664
216623.26
1437091.8994444446
870731.6736111111
1188396.15
312.3258
5.25
5.25
0
97
0.0
12164.45
0.0
0.0
0.0
0.0
36493.35
0.0
0.0
24328.9
0.0
0.0
471.452
1.15
1.15
0
9
0.0
1846.3040291666669
0.0
0.0
0.0
0.0
557.54885
4981.363237500001
0.0
3199.620630555556
492.9874277777778
0.0
440.3579
1.12
1.12
0
19
77777.35659999998
7637.078444444443
0.0
77777.35659999998
0.0
0.0
22911.23533333333
0.0
77777.35659999998
15274.156888888889
0.0
0.0
250.1775
0.7
0.7
0
61
0.0
267312.7973194444
271952.1975
0.0
433845.01666666666
271952.1975
307521.2347916667
60572.1405
0.0
253092.5184166667
281533.07622222224
271952.1975
349.1774
0.77
0.77
0
99
0.0
181300.37325000003
185344.7625
0.0
224173.11145833333
185344.7625
202709.560625
117018.44766666666
0.0
182979.2691666667
179621.47733333334
185344.7625
377.2836
5.17
5.17
0
8
0.0
165318.30134722224
190261.78
0.0
252781.8916666667
190261.78
234757.24270833333
8415.769666666667
0.0
136889.24233333336
193747.3603611111
190261.78
348.2743
0.69
0.69
0
40
0.0
641990.333611111
645643.36125
0.0
686392.4258333333
645643.36125
450453.715
789124.86
0.0
631516.2194444444
652464.4477777777
645643.36125
854.6862
10.63
10.63
0
22
0.0
143413.059125
141794.57375
0.0
89741.93
141794.57375
43393.56175
297103.685625
0.0
176776.61250000002
110049.50575
141794.57375
915.5271
9.49
9.49
0
87
0.0
57334.04233333333
36684.2635
0.0
0.0
36684.2635
172002.12699999998
0.0
0.0
113729.15833333333
938.9263333333332
36684.2635
413.3735
1.31
1.31
0
50
0.0
77077.56316666667
75559.61825
0.0
3964.181333333333
75559.61825
2566.0387916666664
224702.469375
0.0
73384.95533333333
80770.17099999999
75559.61825
873.6934
10.99
10.99
0
22
33105.300833333335
406505.6517986112
425171.98625
33105.300833333335
718973.955125
425171.98625
500206.2625
336.73777083333334
33105.300833333335
201153.09915277775
611858.2044444444
425171.98625
1130.3153
10.87
10.87
0
3
0.0
37155.28785555556
832.34375
0.0
0.0
832.34375
111465.86356666668
0.0
0.0
74186.05444444444
124.52126666666666
832.34375
411.3578
1.05
1.05
0
70
0.0
246971.54016666667
256628.41125
0.0
253522.01304166668
256628.41125
263685.3222916667
223707.2851666667
0.0
224093.20652777783
269849.8738055556
256628.41125
911.6731
9.96
9.96
0
51
0.0
162239.14654166665
139042.095
0.0
53854.25129166667
139042.095
2084.009375
430779.1789583333
0.0
227499.26730555555
96979.02577777776
139042.095
798.6754
10.05
10.05
0
4
0.0
174935.42137777776
179923.89625
0.0
171557.10414583332
179923.89625
151083.4372375
202165.72275
0.0
297237.5709444445
52633.27181111112
179923.89625
952.599
6.26
6.26
0
1
297363.4386666666
392778.65
408955.21875
297363.4386666666
410730.6195833334
408955.21875
406366.8908333333
361238.4395833334
297363.4386666666
404239.4527777778
381317.8472222223
408955.21875
381.2993
2.36
2.36
0
4
Spectral Match to 1-Oleoyl-2-acetyl-sn-glycerol from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)C
InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m0/s1
0.0
94502.05944444444
0.0
0.0
165471.845
0.0
118034.33333333331
0.0
0.0
0.0
189004.1188888889
0.0
198.1276
0.67
0.67
0
46
0.0
513858.5342222222
534987.3825
0.0
746691.9470833332
534987.3825
593668.1016666667
201215.55391666663
0.0
559563.013611111
468154.0548333333
534987.3825
620.5761
10.53
10.53
0
4
0.0
38026.145277777774
24221.108875
0.0
0.0
24221.108875
114078.43583333334
0.0
0.0
66559.99444444444
9492.29611111111
24221.108875
355.368
5.6
5.6
0
4
98792.43816666667
186551.48309722223
147577.33425
98792.43816666667
157434.60658333334
147577.33425
161154.56545833332
241065.27725
98792.43816666667
181705.33152777777
191397.63466666668
147577.33425
708.5112
9.67
9.67
0
58
20461.503166666665
373225.6913611111
387815.39125
20461.503166666665
657802.2828333334
387815.39125
461361.6166666667
513.1745833333333
20461.503166666665
184696.3641111111
561755.0186111112
387815.39125
1128.3158
10.87
10.87
0
3
1644.6435833333333
37058.60443194445
39359.571875
1644.6435833333333
42629.97695833333
39359.571875
38448.861416666674
30096.974920833327
1644.6435833333333
31092.428416666666
43024.78044722222
39359.571875
288.2532
1.01
1.01
0
19
Lauryl diethanolamide
CCCCCCCCCCCC(=O)N(CCO)CCO
"InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3"
0.0
850680.5327499999
783979.6375
0.0
251747.166125
783979.6375
113316.91129166668
2186977.520833333
0.0
909056.2925
792304.773
783979.6375
782.647
10.3
10.3
0
4
47132.56283333333
151258.18729166666
167285.85625
47132.56283333333
151138.03908333334
167285.85625
155955.97916666666
146680.54362500002
47132.56283333333
161389.69725000003
141126.67733333335
167285.85625
722.5297
9.26
9.26
0
58
0.0
256802.96997222223
273384.03625
0.0
245508.9205
273384.03625
334596.0123333333
190303.97708333333
0.0
352436.3647222223
161169.57522222225
273384.03625
815.5638
9.33
9.33
0
7
0.0
94149.302875
101164.4165
0.0
3221.263375
101164.4165
3452.915625
275773.729625
0.0
90317.54038888888
97981.0653611111
101164.4165
893.7348
10.79
10.79
0
1
0.0
1718220.2765277778
1640224.55
0.0
394394.6408333333
1640224.55
380181.70125
4380084.4875
0.0
1448554.1319444445
1987886.421111111
1640224.55
892.7378
10.87
10.87
0
1
TG(18:2/18:2/18:4); [M+NH4]+ C57H98N1O6
nan
nan
0.0
467750.8480972222
486175.2025
0.0
486756.7425
486175.2025
393182.91
523312.8917916666
0.0
408874.9670277777
526626.7291666666
486175.2025
692.5221
9.35
9.35
0
1
18815.84833333333
260215.14733333336
244612.55000000005
18815.84833333333
454729.9640833333
244612.55000000005
325915.47791666666
0.0
18815.84833333333
125607.0616111111
394823.2330555556
244612.55000000005
1204.3343
10.94
10.94
0
3
0.0
148377.06034722223
162447.53625
0.0
260108.28916666663
162447.53625
182767.24829166665
2255.643583333333
0.0
114615.50108333334
182138.61961111112
162447.53625
673.5916
10.78
10.78
0
22
0.0
8966.253333333334
0.0
0.0
0.0
0.0
26898.76
0.0
0.0
17932.506666666668
0.0
0.0
216.196
0.67
0.67
0
16
12069.862116666663
35274.199708333326
43770.780625
12069.862116666663
29068.5935
43770.780625
46216.59450000001
30537.411125
12069.862116666663
40617.482
29930.917416666667
43770.780625
436.3419
4.47
4.47
0
28
0.0
1859049.8459722225
1845167.4
0.0
380428.465
1845167.4
354496.2395833333
4842224.833333333
0.0
1817986.8825
1900112.8094444445
1845167.4
891.7264
10.76
10.76
0
1
821989.2483333334
850086.8295833333
948706.10375
821989.2483333334
906732.8325
948706.10375
857838.1895833332
785689.4666666668
821989.2483333334
833457.4591666666
866716.2
948706.10375
189.0523
17.55
17.55
0
55
0.0
474152.2166666667
496117.62125
0.0
885535.3475000001
496117.62125
536921.3025000001
0.0
0.0
355509.2116666666
592795.2216666667
496117.62125
656.5609
8.98
8.98
0
81
0.0
157714.6817027778
169476.278625
0.0
203895.7370958333
169476.278625
268972.08572083333
276.22229166666665
0.0
262865.46958333324
52563.89382222222
169476.278625
808.5567
3.8
3.8
0
25
0.0
30117.851899999994
29630.205
0.0
39803.59291666667
29630.205
18429.577833333333
32120.38495
0.0
18761.76743611111
41473.93636388889
29630.205
332.3157
0.92
0.92
0
23
13888.025333333331
129153.37765277777
131648.35199999998
13888.025333333331
88869.33683333335
131648.35199999998
89693.05383333332
208897.74229166663
13888.025333333331
169670.10277777782
88636.65252777777
131648.35199999998
312.3258
4.33
4.33
0
23
0.0
87859.52068055555
96399.6795
0.0
126846.41691666668
96399.6795
86891.711875
49840.43325
0.0
78021.75947222223
97697.2818888889
96399.6795
573.3033
1.38
1.38
0
56
0.0
100642.74275555556
106799.705125
0.0
182544.13019583336
106799.705125
117750.23083333332
1633.8672375
0.0
51571.985
149713.5005111111
106799.705125
275.258
1.85
1.85
0
19
"2-ETHYL-1,3-HEXANEDIOL"
CCCC(O)C(CC)CO
"InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3"
0.0
94604.06573611112
84713.556125
0.0
52523.77304166666
84713.556125
20752.443916666667
210535.98025
0.0
113290.59066666669
75917.54080555556
84713.556125
916.53
9.49
9.49
0
87
0.0
91315.933375
97209.455625
0.0
173508.84491666665
97209.455625
96476.47979166669
3962.475416666666
0.0
146274.01972222223
36357.84702777778
97209.455625
780.665
11.19
11.19
0
4
15014.3205
186982.0568611111
196626.09500000003
15014.3205
206267.8675
196626.09500000003
208418.33833333332
146259.96474999998
15014.3205
203419.185
170544.92872222222
196626.09500000003
436.3419
4.19
4.19
0
2
0.0
174060.755625
175328.6375
0.0
180320.16083333336
175328.6375
181487.76808333336
160374.33795833334
0.0
209264.4477777778
138857.0634722222
175328.6375
375.268
1.17
1.17
0
8
0.0
88698.9060138889
86559.39837499999
0.0
40639.09141666666
86559.39837499999
1108.016125
224349.6105
0.0
122007.47577777776
55390.33625
86559.39837499999
798.6752
10.3
10.3
0
4
0.0
897018.7280555557
688432.78375
0.0
1315847.8645833333
688432.78375
1163331.8454166667
211876.47416666665
0.0
1041537.2291666666
752500.2269444446
688432.78375
275.2005
0.95
0.95
0
19
0.0
4924.063061111112
3418.2914
0.0
3203.5672333333337
3418.2914
7194.022550000001
4374.5994
0.0
4815.042569444445
5033.083552777778
3418.2914
270.279
2.67
2.67
0
19
0.0
89062.31357916666
80443.070125
0.0
32326.977129166666
80443.070125
28766.768941666665
206093.19466666668
0.0
89347.4782611111
88777.14889722223
80443.070125
445.3674
7.03
7.03
0
33
0.0
622036.6114444445
655673.52625
0.0
275452.45475
655673.52625
250672.3004166667
1339985.0791666666
0.0
686592.9883333334
557480.2345555555
655673.52625
630.5089
8.52
8.52
0
1
DG(18:4/18:2/0:0); [M+NH4]+ C39H68N1O5
nan
nan
0.0
64568.89901388889
54371.97875
0.0
98066.98870833336
54371.97875
95639.70833333331
0.0
0.0
103091.51552777778
26046.282500000005
54371.97875
367.2478
0.83
0.83
0
102
0.0
448612.3523611112
443769.3675
0.0
442192.51333333337
443769.3675
526902.5183333333
376742.0254166666
0.0
474703.1991666667
422521.50555555546
443769.3675
934.6459
8.94
8.94
0
1
0.0
155297.81709722223
167790.33125000002
0.0
173656.35041666668
167790.33125000002
131987.37104166666
160249.72983333332
0.0
166874.06847222225
143721.5657222222
167790.33125000002
568.4272
3.47
3.47
0
8
0.0
4343.692777777778
0.0
0.0
0.0
0.0
0.0
13031.078333333331
0.0
8687.385555555556
0.0
0.0
264.0847
11.55
11.55
0
61
0.0
65076.94751388889
70001.550625
0.0
66578.11083333334
70001.550625
68297.61445833334
60355.11725
0.0
72193.26322222223
57960.63180555557
70001.550625
672.4162
1.55
1.55
0
1
0.0
6566.999152777777
0.0
0.0
0.0
0.0
18740.42470833333
960.57275
0.0
11341.467388888886
1792.5309166666666
0.0
334.3102
3.34
3.34
0
4
0.0
44536.70109722223
43141.837750000006
0.0
83809.68404166667
43141.837750000006
49800.41925
0.0
0.0
27326.76805555556
61746.6341388889
43141.837750000006
524.3428
1.58
1.58
0
1
0.0
50579.78166666667
55015.185375
0.0
0.0
55015.185375
151739.345
0.0
0.0
92356.41666666669
8803.146666666667
55015.185375
392.3132
1.61
1.61
0
86
0.0
7719.787443055555
0.0
0.0
4788.1935
0.0
3081.869570833333
15289.299258333334
0.0
2735.2236722222224
12704.35121388889
0.0
400.3781
2.68
2.68
0
133
0.0
5661.7775
0.0
0.0
0.0
0.0
16985.3325
0.0
0.0
11323.555
0.0
0.0
198.1852
3.04
3.04
0
138
44214.924
525265.5133055556
554751.58375
44214.924
929667.79775
554751.58375
643956.5149999999
2172.227166666667
44214.924
250505.21672222225
800025.8098888888
554751.58375
980.278
10.7
10.7
0
3
653876.3433333334
549566.8280555555
515298.69
653876.3433333334
606087.1295833333
515298.69
542416.18625
500197.1683333333
653876.3433333334
474225.8311111112
624907.825
515298.69
293.1743
0.7
0.7
0
2
0.0
22547.537243055554
25516.913875
0.0
16295.3461
25516.913875
4304.858058333333
47042.40757083333
0.0
26317.898244444445
18777.17624166667
25516.913875
601.4247
2.82
2.82
0
92
0.0
16950.32873611111
0.0
0.0
0.0
0.0
0.0
50850.986208333336
0.0
6708.302166666666
27192.35530555556
0.0
271.1439
0.7
0.7
0
35
0.0
779590.2598611112
818881.955
0.0
721120.5912499999
818881.955
561011.67375
1056638.5145833334
0.0
896977.3786111111
662203.1411111112
818881.955
972.6617
8.94
8.94
0
1
0.0
8911.218888888889
0.0
0.0
0.0
0.0
26733.656666666662
0.0
0.0
17822.437777777777
0.0
0.0
502.3163
1.09
1.09
0
14
3518.086333333333
151653.31783611112
141687.96675
3518.086333333333
489.68350833333335
141687.96675
454470.27
0.0
3518.086333333333
299413.1080444444
3893.527627777778
141687.96675
399.3945
1.63
1.63
0
65
0.0
605576.6122222221
676352.475
0.0
881446.4883333333
676352.475
805734.8108333334
129548.5375
0.0
560604.1371111111
650549.0873333332
676352.475
275.2004
0.77
0.77
0
19
0.0
179451.0052777778
155451.77250000002
0.0
0.0
155451.77250000002
0.0
538353.0158333334
0.0
176667.82805555555
182234.1825
155451.77250000002
810.6753
10.31
10.31
0
4
0.0
93046.42791666668
95505.136875
0.0
100237.94133333334
95505.136875
89478.79854166666
89422.54387500002
0.0
127627.8385277778
58465.01730555555
95505.136875
492.4409
6.94
6.94
0
2
59770.30133333333
79052.65011111111
83134.84675
59770.30133333333
84577.62225
83134.84675
80939.09874999999
71641.22933333334
59770.30133333333
81793.9521388889
76311.34808333333
83134.84675
476.3581
1.89
1.89
0
83
44223.036666666674
360528.0709861111
398417.52125
44223.036666666674
644283.938
398417.52125
430119.4583333333
7180.816625
44223.036666666674
171889.7126388889
549166.4293333333
398417.52125
907.2597
10.59
10.59
0
3
0.0
5839.660138888889
0.0
0.0
0.0
0.0
17518.98041666667
0.0
0.0
11679.32027777778
0.0
0.0
459.4155
4.51
4.51
0
113
0.0
75388.64433333333
66607.55124999999
0.0
93085.18779166669
66607.55124999999
133080.74520833333
0.0
0.0
62270.464527777774
88506.8241388889
66607.55124999999
442.3161
0.96
0.96
0
144
0.0
149364.41277777776
160151.58375
0.0
193578.261125
160151.58375
110063.38304166666
144451.59416666668
0.0
172321.355
126407.47055555556
160151.58375
552.4022
4.26
4.26
0
29
Spectral Match to 1-Arachidoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
32363.245595833338
37924.819625
0.0
51948.58171666667
37924.819625
38294.817875
6846.337195833334
0.0
53744.36021388889
10982.130977777775
37924.819625
516.3084
1.0
1.0
0
29
0.0
38670.98063888889
18002.587625
0.0
0.0
18002.587625
116012.94191666668
0.0
0.0
76634.44722222222
707.5140555555556
18002.587625
439.4257
1.68
1.68
0
9
0.0
62651.20125277778
68573.692625
0.0
105735.7045
68573.692625
80351.39266666667
1866.506591666667
0.0
69156.15707222222
56146.245433333344
68573.692625
353.2684
0.93
0.93
0
4
Spectral Match to Monolinolenin (9c,12c,15c) from NIST14
nan
nan
0.0
136951.16894444445
136222.4445
0.0
143633.58675
136222.4445
119993.30045833332
147226.61962500002
0.0
155762.27694444443
118140.06094444444
136222.4445
391.2242
1.57
1.57
0
2
BW 245C
O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
"InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)"
105204.22916666669
505831.93855555565
585565.1737500001
105204.22916666669
381942.5615
585565.1737500001
904832.4379166669
230720.81625
105204.22916666669
476110.9910000001
535552.8861111111
585565.1737500001
712.6446
10.92
10.92
0
21
TAG (12:0/14:0/16:0)
nan
nan
0.0
1427812.6138888886
1497685.475
0.0
1378203.7666666666
1497685.475
1190665.6316666666
1714568.4433333334
0.0
1148658.8027777777
1706966.425
1497685.475
563.1545
0.6
0.6
0
49
0.0
18397.16826388889
6722.241875
0.0
7281.843208333335
6722.241875
832.5950416666666
47077.06654166667
0.0
20351.66383333333
16442.672694444445
6722.241875
643.2398
0.89
0.89
0
79
0.0
78167.73095833333
63360.044
0.0
12601.185458333332
63360.044
1293.2975833333333
220608.70983333336
0.0
110586.80769444443
45748.65422222224
63360.044
826.7069
10.04
10.04
0
4
0.0
14885.238454166663
10887.3624375
0.0
739.8280291666666
10887.3624375
0.0
43915.887333333325
0.0
15270.943630555554
14499.533277777777
10887.3624375
585.43
2.64
2.64
0
8
0.0
205351.62715972224
194668.08875
0.0
117129.91583333332
194668.08875
93113.22522916668
405811.74041666667
0.0
201277.82443055557
209425.42988888887
194668.08875
445.3674
5.95
5.95
0
33
0.0
46020.856875000005
23607.9
0.0
0.0
23607.9
138062.57062500002
0.0
0.0
91236.49444444444
805.2193055555556
23607.9
453.4413
1.68
1.68
0
9
0.0
11508.562083333332
2293.8953375
0.0
0.0
2293.8953375
34525.68625
0.0
0.0
23017.124166666665
0.0
2293.8953375
487.4467
3.04
3.04
0
9
0.0
1174745.6302777778
1198069.9375
0.0
1192580.7729166667
1198069.9375
950337.8470833332
1381318.2708333333
0.0
1219452.7991666666
1130038.461388889
1198069.9375
579.1494
0.59
0.59
0
49
0.0
23275.71888888889
695.884
0.0
0.0
695.884
69827.15666666666
0.0
0.0
46551.43777777778
0.0
695.884
373.3504
1.22
1.22
0
4
0.0
133544.06942083334
139324.38874999998
0.0
71388.97333333333
139324.38874999998
33846.318470833336
295396.9164583333
0.0
145336.06956944446
121752.06927222224
139324.38874999998
710.4751
6.48
6.48
0
1
0.0
184379.7194861111
193594.84125
0.0
221801.65241666665
193594.84125
251506.92391666668
79830.582125
0.0
326678.5875
42080.85147222222
193594.84125
930.6148
8.28
8.28
0
1
46509.06350000001
41614.32238888889
33698.508875
46509.06350000001
22854.846041666664
33698.508875
74197.31245833333
27790.808666666668
46509.06350000001
44189.86208333333
39038.78269444444
33698.508875
689.5674
10.78
10.78
0
21
83869.57266666666
127837.2486388889
120062.825
83869.57266666666
102685.423125
120062.825
111586.4175
169239.90529166666
83869.57266666666
113137.86938888888
142536.62788888888
120062.825
874.7851
11.26
11.26
0
1
TAG (16:0/18:1/18:2)
nan
nan
0.0
19585.839877777777
9905.985875
0.0
17404.147883333335
9905.985875
8246.7685
33106.60325
0.0
11786.38783888889
27385.29191666667
9905.985875
372.3469
1.72
1.72
0
133
821654.235
3684438.702402778
4087502.975
821654.235
361946.49041666667
4087502.975
10413332.85875
278036.75804166665
821654.235
6233724.55261111
1135152.8521944445
4087502.975
338.3414
5.59
5.59
0
4
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
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-
0.0
114012.2697138889
133818.5995
0.0
233452.2860791667
133818.5995
108584.5230625
0.0
0.0
201264.92863888887
26759.61078888889
133818.5995
617.5038
5.97
5.97
0
11
0.0
239891.94123611116
252756.66625
0.0
213916.9475
252756.66625
149204.13954166666
356554.73666666663
0.0
243074.50997222227
236709.37249999997
252756.66625
784.5566
8.32
8.32
0
1
0.0
285097.72868055553
293279.79375
0.0
292559.3808333333
293279.79375
282518.9477083333
280214.8575
0.0
296219.0788888889
273976.3784722222
293279.79375
694.4005
1.06
1.06
0
4
106104.54483333336
268657.1384722222
342506.54375
106104.54483333336
262022.65041666664
342506.54375
279501.44645833335
264447.31854166667
106104.54483333336
283434.7115277777
253879.56541666677
342506.54375
628.3741
10.9
10.9
0
21
0.0
391223.0586944444
407263.30375
0.0
340764.6520833333
407263.30375
404627.77941666666
428276.7445833334
0.0
337630.0188888889
444816.0985
407263.30375
784.5843
8.97
8.97
0
29
Spectral Match to Arachidonoylthio-PC from NIST14
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1
0.0
428487.7702777778
453047.405
0.0
526257.97375
453047.405
448680.3325
310525.0045833333
0.0
482605.4616666666
374370.0788888888
453047.405
532.348
1.22
1.22
0
4
NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-
CC\\C=C/C/C=C\\C\\C=C/CCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O
InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-
0.0
153857.05905555555
164261.90999999997
0.0
199937.2010833333
164261.90999999997
147183.62766666667
114450.34841666667
0.0
174262.45863888887
133451.65947222224
164261.90999999997
830.6714
10.34
10.34
0
43
0.0
6530.134048611111
1474.06855
0.0
1752.7898291666668
1474.06855
4111.671283333333
13725.94103333333
0.0
9060.865397222222
3999.402700000001
1474.06855
544.3851
1.38
1.38
0
91
0.0
13639.397541666667
0.0
0.0
0.0
0.0
40918.192625
0.0
0.0
26117.225
1161.5700833333333
0.0
368.3885
8.6
8.6
0
19
217172.57166666668
584721.7401111112
591484.8400000001
217172.57166666668
817705.5104166666
591484.8400000001
805695.0970833333
130764.61283333332
217172.57166666668
666911.7012777778
502531.7789444445
591484.8400000001
307.1902
0.7
0.7
0
2
0.0
977822.0008333334
989886.33625
0.0
948033.4195833332
989886.33625
956750.9670833334
1028681.6158333332
0.0
1012645.1533333332
942998.8483333332
989886.33625
893.5547
10.39
10.39
0
13
15699.0205
8047.276652777778
0.0
15699.0205
662.8201666666666
0.0
23130.068416666665
348.94137500000005
15699.0205
15420.04561111111
674.5076944444445
0.0
256.2269
0.81
0.81
0
4
0.0
14253.047138888893
0.0
0.0
0.0
0.0
42759.14141666667
0.0
0.0
27864.33777777778
641.7565
0.0
242.2112
1.55
1.55
0
4
0.0
175959.35094444445
217966.22125
0.0
138913.912125
217966.22125
89850.69695833333
299113.44375000003
0.0
204200.15097222215
147718.55091666666
217966.22125
716.5221
9.12
9.12
0
1
PE(16:0/18:2); [M+H]+ C39H75N1O8P1
nan
nan
21002.27533333333
251161.9216111111
262441.76875
21002.27533333333
438426.4469166666
262441.76875
315059.3179166667
0.0
21002.27533333333
122872.3125277778
379451.5306944444
262441.76875
1203.3354
10.94
10.94
0
3
6893.1895
2008988.3013888889
2045199.975
6893.1895
2167139.3833333333
2045199.975
1983585.7416666665
1876239.7791666668
6893.1895
1844490.558333333
2173486.0444444446
2045199.975
132.0808
0.66
0.66
0
6
141069.03766666667
191457.43972222225
196771.6725
141069.03766666667
201815.1441666667
196771.6725
195736.97
176820.205
141069.03766666667
196179.2672222222
186735.61222222223
196771.6725
159.0649
2.36
2.36
0
57
0.0
149783.9959583333
166260.1825
0.0
157390.27520833333
166260.1825
151039.6935
140922.0191666667
0.0
181965.6408333333
117602.35108333334
166260.1825
370.295
1.57
1.57
0
4
0.0
141710.15027777778
114719.638
0.0
0.0
114719.638
425130.45083333337
0.0
0.0
279880.2777777777
3540.022777777778
114719.638
370.3314
1.15
1.15
0
4
0.0
334083.0726388889
350563.6425
0.0
339858.5333333333
350563.6425
348982.94875
313407.73583333334
0.0
299974.69916666666
368191.4461111111
350563.6425
1108.3253
0.58
0.58
0
49
276694.3733333333
810204.0677777778
1209048.12375
276694.3733333333
757793.3033333333
1209048.12375
686186.4595833333
986632.4404166668
276694.3733333333
677568.3999999999
942839.7355555556
1209048.12375
478.3889
8.53
8.53
0
2
0.0
18052.79020833333
5047.03775
0.0
32329.08858333333
5047.03775
21829.282041666665
0.0
0.0
8769.913138888889
27335.667277777786
5047.03775
303.2892
2.92
2.92
0
19
0.0
39479.78188888889
10229.2115
0.0
0.0
10229.2115
118439.34566666668
0.0
0.0
78132.87916666667
826.6846111111112
10229.2115
399.3944
2.04
2.04
0
47
105976.22
3890249.0791666666
4435062.625
105976.22
3775085.6208333336
4435062.625
3673486.5958333337
4222175.020833333
105976.22
3976858.2388888896
3803639.919444445
4435062.625
654.3316
1.65
1.65
0
135
0.0
3759.980723611112
1422.483325
0.0
1312.4853916666668
1422.483325
272.7736
9694.683179166668
0.0
7338.112380555556
181.84906666666663
1422.483325
326.3414
5.09
5.09
0
23
0.0
52443.051625
49346.09725
0.0
81166.34579166667
49346.09725
71576.75633333332
4586.05275
0.0
75534.41216666666
29351.69108333333
49346.09725
887.5676
8.94
8.94
0
20
0.0
344502.863125
365444.65625
0.0
383098.5345833333
365444.65625
453597.9537499999
196812.1010416667
0.0
405293.6155555556
283712.11069444445
365444.65625
838.5704
8.82
8.82
0
1
SQDG(16:0/18:1); [M+NH4]+ C43H84N1O12S1
nan
nan
375073.1400000001
472964.1558333333
465904.575
375073.1400000001
608286.5375
465904.575
473534.90375000006
337071.02625000005
375073.1400000001
389118.95083333337
556809.3608333333
465904.575
684.2026
9.69
9.69
0
3
ACARBOSE
CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3
0.0
5475.465555555556
0.0
0.0
0.0
0.0
16426.396666666667
0.0
0.0
10950.931111111113
0.0
0.0
258.2063
0.71
0.71
0
16
934720.7216666668
1023086.158888889
979554.0875
934720.7216666668
938968.6720833333
979554.0875
1001407.2870833334
1128882.5175
934720.7216666668
1040912.3494444446
1005259.9683333331
979554.0875
226.9513
17.42
17.42
0
41
5546.443316666667
9848.662490277778
5813.246025
5546.443316666667
823.9599208333334
5813.246025
27444.75907916667
1277.2684708333334
5546.443316666667
18066.429261111112
1630.8957194444442
5813.246025
244.1906
1.26
1.26
0
16
0.0
66596.57252777778
64727.50925
0.0
58730.62479166666
64727.50925
141059.09279166666
0.0
0.0
131009.3276111111
2183.8174444444444
64727.50925
768.5618
8.65
8.65
0
1
12851.948666666667
65130.46501388888
69185.468125
12851.948666666667
79259.62958333333
69185.468125
79830.98179166667
36300.78366666667
12851.948666666667
71748.2542777778
58512.67575
69185.468125
403.2325
1.19
1.19
0
30
SCHEMBL658597
COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1
"InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3"
33405.575000000004
0.0
0.0
33405.575000000004
0.0
0.0
0.0
0.0
33405.575000000004
0.0
0.0
0.0
250.201
0.74
0.74
0
61
0.0
6591.961388888889
0.0
0.0
0.0
0.0
19775.884166666667
0.0
0.0
13183.922777777778
0.0
0.0
395.3631
1.36
1.36
0
114
0.0
24136.502354166667
21469.25725
0.0
8207.856733333332
21469.25725
878.1350124999999
63323.51531666666
0.0
27178.37935
21094.62535833333
21469.25725
585.4299
3.13
3.13
0
8
2274.6794
29848.13827777778
22638.583
2274.6794
0.0
22638.583
89544.41483333334
0.0
2274.6794
56250.55
3445.7265555555555
22638.583
228.1957
1.65
1.65
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
0.0
164779.62055555556
172454.19875
0.0
212387.80666666664
172454.19875
281951.055
0.0
0.0
183224.13055555557
146335.11055555556
172454.19875
625.2652
1.67
1.67
0
77
19404.2985
83401.9246388889
162617.69
19404.2985
9095.837970833334
162617.69
227302.814325
13807.12162083333
19404.2985
154931.44101111114
11872.408266666667
162617.69
408.3082
3.05
3.05
0
28
0.0
58585.52372222223
66373.113
0.0
94332.426625
66373.113
52741.00069166667
28683.14385
0.0
25048.121277777776
92122.92616666666
66373.113
324.2893
1.76
1.76
0
63
Spectral Match to Linoleoyl ethanolamide from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
13555.137666666667
1413218.35525
381169.2125
13555.137666666667
2921.2629166666666
381169.2125
4236733.802833334
0.0
13555.137666666667
2584472.9327222225
241963.77777777775
381169.2125
675.6758
5.59
5.59
0
80
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
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-
0.0
57996.45573611112
52346.81775
0.0
78914.08033333333
52346.81775
95075.286875
0.0
0.0
43367.07066666667
72625.84080555556
52346.81775
610.4908
8.06
8.06
0
101
0.0
4488.535333333333
0.0
0.0
0.0
0.0
13465.606
0.0
0.0
8977.070666666667
0.0
0.0
256.2269
4.12
4.12
0
4
0.0
475339.8956527778
492881.45
0.0
720953.4754166667
492881.45
659960.4654166667
45105.746125000005
0.0
609877.396
340802.39530555555
492881.45
351.2528
0.81
0.81
0
4
0.0
2887542.8470833334
2979157.6
0.0
3746373.3458333337
2979157.6
2587100.3329166663
2329154.8625000003
0.0
3659491.325
2115594.369166666
2979157.6
907.5216
8.53
8.53
0
20
0.0
11306.35351388889
0.0
0.0
0.0
0.0
33919.060541666666
0.0
0.0
22011.291666666668
601.4153611111111
0.0
324.2895
1.21
1.21
0
4
0.0
25217.808236111112
54058.7995
0.0
0.0
54058.7995
75500.14677500002
153.27793333333332
0.0
49442.58782222222
993.02865
54058.7995
424.2821
3.05
3.05
0
28
789877.2650000001
1028183.93625
1050262.975
789877.2650000001
1049738.8583333334
1050262.975
1003894.0170833332
1030918.9333333332
789877.2650000001
1049753.4641666666
1006614.4083333332
1050262.975
680.48
9.25
9.25
0
58
Batebulast
CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1
"InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)"
0.0
33497.82861111112
6693.2506125
0.0
0.0
6693.2506125
100493.48583333334
0.0
0.0
66995.65722222223
0.0
6693.2506125
350.305
1.35
1.35
0
114
0.0
9159.81125
6789.4779125
0.0
0.0
6789.4779125
27479.43375
0.0
0.0
18319.6225
0.0
6789.4779125
250.1774
3.04
3.04
0
61
0.0
556252.16125
580075.2425
0.0
575062.3895833334
580075.2425
492564.2054166666
601129.8887499999
0.0
403458.14805555553
709046.1744444445
580075.2425
531.1649
0.6
0.6
0
49
0.0
722444.7633333332
763940.68875
0.0
725159.2033333333
763940.68875
440791.5875
1001383.4991666664
0.0
678086.1836111111
766803.3430555556
763940.68875
690.5065
8.82
8.82
0
1
0.0
9644.64736111111
607.414675
0.0
0.0
607.414675
28933.94208333333
0.0
0.0
19289.29472222222
0.0
607.414675
228.1957
1.19
1.19
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
0.0
216783.439125
225095.205
0.0
202893.82483333332
225095.205
170974.51529166664
276481.97725
0.0
235754.4718333333
197812.40641666664
225095.205
798.6007
9.43
9.43
0
29
6897.4435
43270.77901388888
41908.833750000005
6897.4435
26582.967125
41908.833750000005
32696.244875
70533.12504166667
6897.4435
55937.01880555556
30604.53922222222
41908.833750000005
444.3083
1.06
1.06
0
26
0.0
44352.90563611111
38924.148875
0.0
10955.631820833334
38924.148875
10159.720379166669
111943.36470833332
0.0
70514.55025277777
18191.26101944445
38924.148875
628.4934
8.29
8.29
0
1
0.0
59032.15889583333
65643.99012500001
0.0
38085.73047916667
65643.99012500001
43122.91208333333
95887.834125
0.0
60143.00316944444
57921.31462222223
65643.99012500001
621.2705
1.35
1.35
0
79
181688.1188333333
384172.6320555556
396516.15375
181688.1188333333
326054.7689166667
396516.15375
364765.7455833333
461697.38166666665
181688.1188333333
379605.95983333327
388739.30427777785
396516.15375
614.5716
10.59
10.59
0
1
160945.1245
42650198.80555555
44073056.75
160945.1245
43802748.333333336
44073056.75
43588657.91666666
40559190.16666666
160945.1245
42140522.0
43159875.61111111
44073056.75
190.1415
0.64
0.64
0
35
41624.07833333333
486823.9683333333
538218.0437500001
41624.07833333333
862118.1527916667
538218.0437500001
595647.91
2705.842208333333
41624.07833333333
229159.81825
744488.1184166665
538218.0437500001
981.2787
10.7
10.7
0
3
0.0
35489.84925972222
38803.76125
0.0
31120.40392083333
38803.76125
26333.99894166667
49015.14491666667
0.0
10244.353797222222
60735.34472222222
38803.76125
598.3795
1.89
1.89
0
123
0.0
94607.54913194444
98430.848375
0.0
85806.72079166667
98430.848375
22671.96639583333
175343.96020833333
0.0
99634.14118055555
89580.95708333333
98430.848375
812.6908
9.95
9.95
0
4
51221.55783333333
209518.9461388889
174522.16625
51221.55783333333
125720.49837499998
174522.16625
136975.35212499998
365860.9879166667
51221.55783333333
163853.30336111115
255184.5889166667
174522.16625
872.7695
11.17
11.17
0
1
TG(16:0/18:2/18:2); [M+NH4]+ C55H102N1O6
nan
nan
4840.738
141456.35041666668
141410.45762499998
4840.738
244931.51791666663
141410.45762499998
179437.53333333335
0.0
4840.738
67278.09722222222
215634.60361111112
141410.45762499998
1278.3533
11.0
11.0
0
3
658610.3333333334
4169840.156944445
4299156.0625
658610.3333333334
4486051.0
4299156.0625
4194494.395833333
3828975.075
658610.3333333334
3965797.1666666665
4373883.147222222
4299156.0625
230.2477
0.89
0.89
0
19
71706.9845
316037.37447916664
370603.93125
71706.9845
34552.842975
370603.93125
868543.0709791668
45016.20948333334
71706.9845
582852.6275833333
49222.121375
370603.93125
228.1956
2.73
2.73
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
0.0
9981.060972222222
0.0
0.0
0.0
0.0
29943.18291666667
0.0
0.0
19962.121944444443
0.0
0.0
469.4363
1.32
1.32
0
9
0.0
83842.71930555555
88823.739
0.0
82104.20104166667
88823.739
80079.85583333333
89344.10104166665
0.0
69862.10452777779
97823.33408333334
88823.739
538.5386
9.7
9.7
0
69
0.0
136507.17454166667
131781.01
0.0
188418.21716666667
131781.01
221103.30645833336
0.0
0.0
117603.22880555555
155411.12027777775
131781.01
672.5559
8.07
8.07
0
101
0.0
166692.94523611112
151912.29375
0.0
210395.971375
151912.29375
91946.17225
197736.6920833333
0.0
170862.85341666668
162523.03705555556
151912.29375
828.5595
8.93
8.93
0
1
0.0
5948.142361111111
0.0
0.0
0.0
0.0
17844.427083333332
0.0
0.0
11896.284722222224
0.0
0.0
270.2426
2.73
2.73
0
4
8301.216166666667
72062.40506944443
77755.52900000001
8301.216166666667
71645.48908333333
77755.52900000001
72293.770125
72247.956
8301.216166666667
70326.23938888888
73798.57075
77755.52900000001
400.3055
1.13
1.13
0
37
Unoprostone
CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)O
"InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1"
0.0
125507.95025
124324.298375
0.0
123627.70970833336
124324.298375
143928.74241666668
108967.398625
0.0
130329.34786111112
120686.55263888888
124324.298375
788.6163
10.12
10.12
0
29
Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
40813.29997777779
43934.280875
0.0
54036.6072125
43934.280875
68181.08109583333
222.211625
0.0
69660.13725000001
11966.462705555554
43934.280875
389.134
5.45
5.45
0
20
0.0
614833.6668055556
653087.13625
0.0
460144.45125
653087.13625
411432.69
972923.8591666664
0.0
681174.2541666668
548493.0794444444
653087.13625
850.5438
8.01
8.01
0
1
0.0
48141.23475694445
43812.62725
0.0
26286.393395833333
43812.62725
28460.224625000003
89677.08625000001
0.0
45573.95900277778
50708.51051111111
43812.62725
1116.6677
6.27
6.27
0
44
0.0
57844.33032638889
81098.138875
0.0
53735.10122916667
81098.138875
41139.452375
78658.437375
0.0
68131.28208333332
47557.37856944444
81098.138875
568.4273
5.33
5.33
0
8
0.0
1862.6566805555556
0.0
0.0
0.0
0.0
5587.9700416666665
0.0
0.0
3725.313361111111
0.0
0.0
390.3131
1.98
1.98
0
65
0.0
1973943.915277778
2021666.125
0.0
2315751.10625
2021666.125
2182133.81875
1423946.8208333335
0.0
2028843.0597222224
1919044.7708333333
2021666.125
413.2463
0.62
0.62
0
35
68836.1475
234856.33593055556
258423.325
68836.1475
401406.574125
258423.325
276799.67770833336
26362.75595833333
68836.1475
115764.42183333334
353948.2500277778
258423.325
833.2416
10.43
10.43
0
3
0.0
1259608.3918055554
1311806.475
0.0
1103844.12375
1311806.475
1497514.4875
1177466.5641666667
0.0
1258182.5613888889
1261034.2222222227
1311806.475
760.5847
9.52
9.52
0
29
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
0.0
119591.33768055556
116521.756875
0.0
133991.05504166664
116521.756875
111203.72045833334
113579.23754166666
0.0
151659.53416666668
87523.14119444444
116521.756875
774.6009
9.95
9.95
0
29
0.0
67425.54073611111
50761.44624999999
0.0
197308.48666666663
50761.44624999999
4968.1355416666665
0.0
0.0
69532.67252777779
65318.40894444445
50761.44624999999
224.1855
0.69
0.69
0
19
0.0
87775.21122916666
103807.89875
0.0
38751.80141666666
103807.89875
25722.3726875
198851.45958333332
0.0
75538.79754166667
100011.62491666668
103807.89875
634.54
9.5
9.5
0
1
DAG (18:1/18:3)/ DAG (18:2/18:2)
nan
nan
0.0
38595.927777777775
0.0
0.0
0.0
0.0
115787.78333333333
0.0
0.0
77191.85555555555
0.0
0.0
350.3052
0.87
0.87
0
45
0.0
19465.338763888885
1292.89825
0.0
26523.473166666663
1292.89825
31872.543125
0.0
0.0
9893.246388888889
29037.43113888889
1292.89825
1426.3913
11.1
11.1
0
3
0.0
78416.841875
76839.026125
0.0
87291.29829166668
76839.026125
77508.61704166667
70450.61029166666
0.0
97637.03041666668
59196.65333333335
76839.026125
1030.7911
10.68
10.68
0
68
0.0
9050.621763888888
0.0
0.0
0.0
0.0
27151.865291666665
0.0
0.0
17778.760555555553
322.48297222222226
0.0
336.326
4.89
4.89
0
4
0.0
36500.17661111112
5379.357037500001
0.0
0.0
5379.357037500001
109500.52983333332
0.0
0.0
69755.72777777778
3244.6254444444444
5379.357037500001
340.357
7.6
7.6
0
19
0.0
509916.8202916666
587882.79375
0.0
113045.27154166666
587882.79375
117760.05433333332
1298945.135
0.0
499949.5258055555
519884.1147777776
587882.79375
895.678
10.76
10.76
0
51
55004.613333333335
73474.00524999999
76758.685375
55004.613333333335
76595.07383333333
76758.685375
75090.88995833334
68736.05195833334
55004.613333333335
76871.36988888889
70076.64061111111
76758.685375
576.3742
1.63
1.63
0
52
0.0
655647.5336249999
655405.185
0.0
849414.7304166666
655405.185
571698.2520833333
545829.618375
0.0
1029333.2113888888
281961.85586111114
655405.185
302.0868
0.59
0.59
0
90
9679.915833333334
88699.51444444443
119508.59325
9679.915833333334
98072.58245833332
119508.59325
88598.01145833335
79427.94941666666
9679.915833333334
96419.51425
80979.51463888888
119508.59325
780.5687
9.26
9.26
0
57
0.0
141037.5164861111
148190.39625
0.0
167943.20833333334
148190.39625
148924.65312499998
106244.688
0.0
136179.6869166667
145895.34605555556
148190.39625
496.3396
1.57
1.57
0
29
PC(0:0/16:0); [M+H]+ C24H51N1O7P1
nan
nan
0.0
370812.80680555553
369149.81375
0.0
365489.0658333334
369149.81375
355431.56833333336
391517.78625000006
0.0
435540.5736111112
306085.0400000001
369149.81375
393.2785
1.18
1.18
0
8
0.0
554124.6774166668
552417.645
0.0
849651.24125
552417.645
687358.5070833334
125364.28391666668
0.0
513107.0103888888
595142.3444444445
552417.645
293.2109
0.77
0.77
0
2
0.0
100893.44777777776
106271.1525
0.0
55875.4135
106271.1525
7035.275791666667
239769.65404166665
0.0
136237.09133333334
65549.80422222223
106271.1525
782.6807
10.87
10.87
0
4
0.0
17489.687369444444
8242.963375
0.0
2192.623458333333
8242.963375
32527.004554166662
17749.434095833334
0.0
28631.78769166667
6347.587047222221
8242.963375
334.3102
3.12
3.12
0
4
0.0
36013.27481944444
0.0
0.0
0.0
0.0
108039.82445833331
0.0
0.0
71903.90833333334
122.64130555555556
0.0
413.3736
0.96
0.96
0
70
0.0
275815.39594444446
292140.00875
0.0
169352.94775000002
292140.00875
156699.18716666664
501394.0529166667
0.0
244176.4043333333
307454.3875555556
292140.00875
632.5246
8.97
8.97
0
1
DG(18:2/18:3/0:0); [M+NH4]+ C39H70N1O5
nan
nan
552056.0499999999
315511.41518055554
299367.133125
552056.0499999999
312199.1597083333
299367.133125
338247.73291666666
296087.35291666666
552056.0499999999
332918.19730555563
298104.63305555563
299367.133125
189.0523
17.42
17.42
0
55
0.0
68590.10422222223
72922.52375
0.0
47631.52762500001
72922.52375
35824.42320833334
122314.36183333334
0.0
33650.98841666667
103529.22002777776
72922.52375
620.3638
1.16
1.16
0
123
0.0
86274.65497222223
101059.774375
0.0
83366.200375
101059.774375
82820.85333333333
92636.91120833332
0.0
116753.92375
55795.38619444445
101059.774375
935.6394
8.51
8.51
0
60
60732.559166666666
424836.28302777774
462369.06625
60732.559166666666
753692.5235833334
462369.06625
505295.0446249999
15521.280875000002
60732.559166666666
205911.1349444445
643761.4311111111
462369.06625
906.2589
10.58
10.58
0
3
0.0
15784.439166666669
0.0
0.0
0.0
0.0
47353.317500000005
0.0
0.0
31568.878333333338
0.0
0.0
212.2008
2.32
2.32
0
4
0.0
139325.41215277778
126546.24625
0.0
60177.16175
126546.24625
179978.22208333333
177820.85262500003
0.0
130646.13930555557
148004.68499999997
126546.24625
191.1178
0.66
0.66
0
35
11515573.083333334
14647833.722222222
15106268.0
11515573.083333334
15366935.333333334
15106268.0
15050358.0
13526207.833333334
11515573.083333334
15026035.611111112
14269631.833333334
15106268.0
518.3688
2.36
2.36
0
83
0.0
85588.62981944444
87596.6835
0.0
53398.347625
87596.6835
10910.917875
192456.6239583333
0.0
105153.89327777778
66023.36636111111
87596.6835
728.5222
8.81
8.81
0
1
0.0
11055.224027777778
1905.0037625
0.0
0.0
1905.0037625
33165.67208333333
0.0
0.0
22110.44805555556
0.0
1905.0037625
445.3996
3.05
3.05
0
9
127880.68433333334
311874.9094444444
324617.79625
127880.68433333334
280113.67208333337
324617.79625
313649.9479166667
341861.10833333334
127880.68433333334
321872.9838888889
301876.835
324617.79625
246.2425
0.73
0.73
0
19
Tetradecanoic acid
CCCCCCCCCCCCCC(=O)O
"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)"
611560.6383333333
529125.2580555555
436324.7825
611560.6383333333
547621.83125
436324.7825
503080.8566666667
536673.08625
611560.6383333333
509541.8044444445
548708.7116666666
436324.7825
610.1839
9.13
9.13
0
3
Contaminants septum vial Thermo C4000-53 and C4000-54 serie
0.0
339478.0327083334
354978.10125
0.0
249647.77041666667
354978.10125
251341.6927083333
517444.635
0.0
339769.2437500001
339186.82166666666
354978.10125
780.5536
7.99
7.99
0
29
87497.31166666666
495401.4618055556
530204.31625
87497.31166666666
579502.45125
530204.31625
523390.3941666667
383311.54
87497.31166666666
467452.9933333334
523349.9302777778
530204.31625
520.4359
4.33
4.33
0
15
0.0
267915.04194444447
284335.47125000006
0.0
275964.8145833333
284335.47125000006
269077.69458333333
258702.61666666667
0.0
247144.7725
288685.3113888889
284335.47125000006
1124.3197
0.57
0.57
0
49
47458.59766666667
195162.9614027778
260728.245
47458.59766666667
31165.668529166665
260728.245
513978.2290833333
40344.98659583333
47458.59766666667
352140.61808333336
38185.304722222216
260728.245
228.1956
3.04
3.04
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
0.0
51981.34350138889
60141.50975
0.0
62407.2861875
60141.50975
40715.12198333333
52821.62233333334
0.0
78070.15227777777
25892.534725
60141.50975
494.324
2.52
2.52
0
84
0.0
119749.15679166668
134080.71562499998
0.0
117080.27620833334
134080.71562499998
155695.904625
86471.28954166666
0.0
99589.10941666666
139909.20416666672
134080.71562499998
786.6003
9.53
9.53
0
29
Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1
17880.945333333333
297211.99590972223
284975.6625
17880.945333333333
1075.7598125000002
284975.6625
890560.2279166667
0.0
17880.945333333333
584245.9134166667
10178.078402777775
284975.6625
336.3258
1.64
1.64
0
4
0.0
77100.85077777778
64313.33475
0.0
2148.3165416666666
64313.33475
505.14525
228649.0905416667
0.0
81077.72977777779
73123.97177777777
64313.33475
908.7699
11.06
11.06
0
1
TG(18:3/18:3/19:1); [M+NH4]+ C58H102N1O6
nan
nan
0.0
21249.66055555556
0.0
0.0
0.0
0.0
63748.98166666667
0.0
0.0
42499.32111111112
0.0
0.0
431.3844
0.92
0.92
0
38
0.0
99772.23312499998
105296.040875
0.0
150137.92579166667
105296.040875
72481.53991666668
76697.23366666667
0.0
84289.62161111111
115254.8446388889
105296.040875
428.277
1.6
1.6
0
56
33915.82238333334
222048.9061111111
232947.83625
33915.82238333334
219915.2269166667
232947.83625
187518.38016666667
258713.11125
33915.82238333334
248743.13
195354.68222222224
232947.83625
502.3162
1.51
1.51
0
14
0.0
16649.169027777778
0.0
0.0
7097.603666666667
0.0
16532.534958333334
26317.36845833333
0.0
3529.9986388888888
29768.33941666667
0.0
652.5507
10.42
10.42
0
89
64584.59133333334
197005.5427361111
194674.96
64584.59133333334
127162.42345833332
194674.96
131934.58141666665
331919.6233333333
64584.59133333334
171768.72044444445
222242.36502777776
194674.96
898.7847
11.16
11.16
0
1
TAG (18:1/18:2/18:2)
nan
nan
0.0
13945.47557638889
3950.070675
0.0
23514.449062500003
3950.070675
18321.97766666667
0.0
0.0
6623.535305555555
21267.415847222223
3950.070675
364.3418
2.81
2.81
0
19
0.0
2185775.935973611
2257401.5375
0.0
1169118.2614416666
2257401.5375
1118447.8298125
4269761.716666667
0.0
1357417.4191694444
3014134.452777778
2257401.5375
465.1026
0.6
0.6
0
90
Hyperoside
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
5303.266833333333
15039.573333333334
0.0
5303.266833333333
0.0
0.0
45118.72
0.0
5303.266833333333
30079.146666666667
0.0
0.0
214.1801
0.69
0.69
0
4
293717.99166666664
150987.66240694447
157919.52250000002
293717.99166666664
79349.71705416667
157919.52250000002
298933.05508333334
74680.21508333333
293717.99166666664
226527.38273055552
75447.94208333333
157919.52250000002
228.1957
0.72
0.72
0
4
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
0.0
192243.5133888889
204604.0155
0.0
207602.08016666668
204604.0155
170999.1655
198129.2945
0.0
189658.0575
194828.96927777777
204604.0155
885.5522
9.54
9.54
0
20
2587.9434
45296.89666666667
0.0
2587.9434
0.0
0.0
135890.69
0.0
2587.9434
90593.79333333332
0.0
0.0
212.1644
0.65
0.65
0
16
0.0
14822.293118055552
9002.410125
0.0
6492.948583333334
9002.410125
7728.552124999999
30245.37864583333
0.0
11528.629652777778
18115.956583333333
9002.410125
638.5699
10.38
10.38
0
1
0.0
9457.236944444445
0.0
0.0
0.0
0.0
28371.71083333333
0.0
0.0
18914.47388888889
0.0
0.0
348.2896
0.96
0.96
0
34
0.0
91270.41754166664
92608.437
0.0
156524.72725
92608.437
107232.26029166668
10054.265083333334
0.0
99805.34125
82735.49383333333
92608.437
636.5712
8.8
8.8
0
4
0.0
5082.086047222222
759.978625
0.0
2342.1450458333334
759.978625
233.87192916666663
12670.241166666669
0.0
9839.740547222224
324.4315472222222
759.978625
556.4725
1.36
1.36
0
9
0.0
429320.27263888885
439305.3475
0.0
409504.88375
439305.3475
487293.0316666667
391162.9025
0.0
454303.5536111111
404336.9916666666
439305.3475
939.6013
8.95
8.95
0
7
0.0
3886.3601388888887
0.0
0.0
0.0
0.0
11659.080416666666
0.0
0.0
7772.7202777777775
0.0
0.0
427.4257
3.47
3.47
0
4
51001.90166666667
77211.74041666667
68311.47
51001.90166666667
69139.751375
68311.47
71324.94783333332
91170.52204166669
51001.90166666667
71981.96613888889
82441.51469444446
68311.47
848.7697
11.27
11.27
0
1
TG(16:0/16:0/18:2); [M+NH4]+ C53H102N1O6
nan
nan
8686.433333333332
50829.30786111111
49052.497375
8686.433333333332
31694.208625
49052.497375
40933.54220833333
79860.17274999998
8686.433333333332
65394.02288888889
36264.59283333333
49052.497375
500.3708
1.06
1.06
0
9
0.0
42367.05598611111
9154.2025
0.0
0.0
9154.2025
127101.16795833332
0.0
0.0
84366.95833333333
367.1536388888889
9154.2025
388.2819
1.06
1.06
0
4
0.0
102555.402475
89499.341125
0.0
121845.09052916669
89499.341125
185427.69947916665
393.41741666666667
0.0
169237.74341666664
35873.06153333333
89499.341125
808.5567
3.89
3.89
0
25
0.0
127606.16011111112
136780.185
0.0
180836.45475
136780.185
94269.35341666666
107712.67216666669
0.0
108262.87597222225
146949.44425
136780.185
393.2398
1.6
1.6
0
56
Spectral Match to 1-Hexadecanoyl-2-sn-glycero-3-phosphate from NIST14
nan
nan
0.0
694281.0147222221
730690.5575
0.0
503672.4679166667
730690.5575
326577.6675
1252592.90875
0.0
707918.1855555555
680643.8438888888
730690.5575
688.4908
8.37
8.37
0
1
0.0
59080.7137361111
60549.62075
0.0
118971.11675
60549.62075
57234.46945833333
1036.555
0.0
48507.23086111112
69654.19661111111
60549.62075
568.5087
10.3
10.3
0
4
0.0
67217.8399388889
68156.76425
0.0
120533.34656666666
68156.76425
79818.69512500001
1301.478125
0.0
34590.87487777778
99844.805
68156.76425
336.3105
1.79
1.79
0
19
0.0
168135.44898194444
178177.875
0.0
296120.3529166667
178177.875
183845.091
24440.903029166668
0.0
122703.11160277778
213567.78636111115
178177.875
458.311
1.31
1.31
0
123
0.0
126396.9705
155279.42125
0.0
99704.39408333332
155279.42125
29131.074916666665
250355.4425
0.0
120770.93827777778
132023.0027222222
155279.42125
716.5221
8.97
8.97
0
1
0.0
52227.80224722222
51871.698125
0.0
72186.38133333334
51871.698125
83352.38533333334
1144.640075
0.0
43790.22978611112
60665.37470833332
51871.698125
510.3639
2.05
2.05
0
1
63848.95733333333
216374.789
237537.95375
63848.95733333333
165431.67958333337
237537.95375
273890.6896666666
209801.99775
63848.95733333333
226571.79316666664
206177.7848333333
237537.95375
685.6166
10.78
10.78
0
21
0.0
6944.580277777778
0.0
0.0
0.0
0.0
20833.740833333333
0.0
0.0
13889.160555555556
0.0
0.0
583.5045
1.57
1.57
0
9
0.0
32909.92828611111
31532.582250000003
0.0
51577.214275
31532.582250000003
47152.57058333334
0.0
0.0
53902.10025
11917.756322222223
31532.582250000003
351.2679
4.64
4.64
0
8
34437.235
212153.56472222225
224877.12
34437.235
211871.84066666663
224877.12
214327.96558333337
210260.88791666663
34437.235
214029.4925
210277.63694444447
224877.12
340.2822
0.83
0.83
0
78
0.0
5107.418888888888
0.0
0.0
0.0
0.0
15322.256666666666
0.0
0.0
10214.837777777777
0.0
0.0
604.3263
2.09
2.09
0
110
0.0
34093.340874999994
34723.094125
0.0
53537.93220833334
34723.094125
43242.65891666667
5499.4315
0.0
20376.60573055556
47810.076019444445
34723.094125
700.4473
2.63
2.63
0
1
3422.3057000000003
32626.43899444444
47661.555125
3422.3057000000003
3012.0614291666666
47661.555125
90878.235625
3989.0199291666663
3422.3057000000003
60894.394352777774
4358.483636111111
47661.555125
226.18
2.75
2.75
0
16
VITAMIN K1 CollisionEnergy:102040
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
"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+"
0.0
714966.5372222223
729801.44625
0.0
427134.7858333333
729801.44625
404265.1624999999
1313499.663333333
0.0
332791.3561111111
1097141.7183333335
729801.44625
435.092
0.6
0.6
0
90
Guaijaverin
O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1
944.3585
32364.81142222222
40260.203625
944.3585
26038.598325
40260.203625
39488.2136625
31567.622279166662
944.3585
35171.712175
29557.91066944444
40260.203625
348.3106
2.82
2.82
0
1
NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
0.0
3422.352986111111
0.0
0.0
0.0
0.0
10267.058958333331
0.0
0.0
6844.705972222222
0.0
0.0
368.3158
1.86
1.86
0
50
25479.266666666663
159263.77597222224
165827.02625
25479.266666666663
149165.1985
165827.02625
161940.10958333334
166686.01983333332
25479.266666666663
165254.7819444444
153272.76999999996
165827.02625
302.3051
1.09
1.09
0
19
Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
CCCCCCCCCCCCCCN(CCO)CCO
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
0.0
44504.768827777785
37970.628
0.0
52727.921875
37970.628
80786.38460833333
0.0
0.0
85613.97013888888
3395.5675166666665
37970.628
403.188
0.79
0.79
0
30
0.0
50463.61351388889
27343.3345
0.0
0.0
27343.3345
151390.84054166666
0.0
0.0
100280.14444444444
647.0825833333333
27343.3345
398.3822
1.68
1.68
0
4
0.0
127647.19626388888
135485.236875
0.0
119842.052375
135485.236875
179894.29041666668
83205.246
0.0
185298.9171388889
69995.4753888889
135485.236875
810.6086
9.33
9.33
0
1
115805.44
94053.483375
81056.184125
115805.44
84656.361875
81056.184125
81834.48512499999
115669.60312499998
115805.44
85541.51372222223
102565.45302777778
81056.184125
189.0523
17.07
17.07
0
55
0.0
131058.87119444444
127620.383125
0.0
228626.41525
127620.383125
164550.19833333333
0.0
0.0
64360.47516666667
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87560.255125
4812.813858333334
222578.3642916667
0.0
98258.46319444444
77942.3363777778
87560.255125
805.6099
8.3
8.3
0
-1
0.0
57699.43982777778
16560.479375000003
0.0
62848.24733333333
16560.479375000003
110250.07215
0.0
0.0
115291.12219444446
107.75746111111113
16560.479375000003
806.5409
3.41
3.41
0
-1
0.0
18821.80203472222
2943.440375
0.0
13417.702625
2943.440375
43047.70347916667
0.0
0.0
37272.84978055555
370.7542888888889
2943.440375
773.5194
3.81
3.81
0
-1
0.0
100647.73530555556
94968.551875
0.0
194648.06320833333
94968.551875
107295.14270833333
0.0
0.0
66200.13741666666
135095.33319444445
94968.551875
633.4852
8.99
8.99
0
-1
0.0
18458.246
22528.667125
0.0
0.0
22528.667125
55374.73799999999
0.0
0.0
36542.76666666667
373.7253333333333
22528.667125
390.2766
1.69
1.69
0
-1
0.0
64316.74979166666
46723.8295
0.0
0.0
46723.8295
0.0
192950.249375
0.0
68181.1438888889
60452.35569444445
46723.8295
974.8171
10.77
10.77
0
-1
0.0
11599.509140277778
9093.0075
0.0
4520.175895833333
9093.0075
8842.194916666667
21436.15660833333
0.0
15951.939013888888
7247.079266666666
9093.0075
329.3524
3.61
3.61
0
-1
0.0
88056.65868055557
101956.036375
0.0
72951.92937499999
101956.036375
68528.28729166667
122689.75937499998
0.0
83222.08511111111
92891.23225000002
101956.036375
575.5032
8.47
8.47
0
-1
AEG(o-16:2/18:2)
nan
nan
0.0
241187.9722777778
239643.53000000003
0.0
211839.33125
239643.53000000003
195460.66475
316263.92083333334
0.0
188425.46205555557
293950.4825
239643.53000000003
580.1807
0.6
0.6
0
-1
0.0
31405.48995138889
42041.122625
0.0
32662.06733333333
42041.122625
19585.806479166666
41968.59604166667
0.0
36537.98798611111
26272.99191666667
42041.122625
568.4273
5.43
5.43
0
-1
0.0
84285.16118055556
93056.93349999998
0.0
97254.33958333332
93056.93349999998
73401.21504166667
82199.92891666667
0.0
74556.79983333334
94013.52252777776
93056.93349999998
761.4805
6.51
6.51
0
-1
22813.81466666667
6080519.0
6275625.6875
22813.81466666667
6561887.625
6275625.6875
5978600.729166667
5701068.645833333
22813.81466666667
5556935.597222222
6604102.402777778
6275625.6875
175.123
0.66
0.66
0
-1
N-OMEGA-METHYLTRYPTAMINE
CNCCC1=CNC2=C1C=CC=C2
"InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3"
0.0
157812.85341666665
162360.31624999997
0.0
181042.37333333335
162360.31624999997
153986.40708333335
138409.77983333333
0.0
198332.88583333333
117292.82099999997
162360.31624999997
838.6374
10.15
10.15
0
-1
0.0
4433.234059722223
0.0
0.0
0.0
0.0
12675.225
624.4771791666667
0.0
416.3181194444445
8450.150000000001
0.0
310.3102
4.26
4.26
0
-1
0.0
199840.05025
207691.62375
0.0
141016.46858333334
207691.62375
125410.76383333336
333092.9183333333
0.0
223649.72727777777
176030.3732222222
207691.62375
573.4875
8.01
8.01
0
-1
AEG(o-18:4/16:1)
nan
nan
4680.993
111419.36808333332
123369.264
4680.993
129538.26270833332
123369.264
113698.49383333333
91021.34770833334
4680.993
123871.78508333334
98966.95108333332
123369.264
413.2659
4.19
4.19
0
-1
0.0
140464.027875
142630.34249999997
0.0
156905.27875
142630.34249999997
137387.61341666666
127099.19145833331
0.0
188702.3768333333
92225.67891666669
142630.34249999997
915.7412
6.94
6.94
0
-1
0.0
669233.8813888889
700236.6637500001
0.0
687362.7316666666
700236.6637500001
694776.37
625562.5425
0.0
683337.9441666666
655129.818611111
700236.6637500001
143.0728
0.64
0.64
0
-1
0.0
290248.2863472223
290700.57500000007
0.0
243962.87445833333
290700.57500000007
269894.66208333336
356887.3225
0.0
297790.95297222224
282705.6197222222
290700.57500000007
192.1592
0.6
0.6
0
-1
0.0
443823.93141666666
437462.665
0.0
631350.4195833333
437462.665
631089.2633333333
69032.11133333333
0.0
390286.2336944444
497361.6291388889
437462.665
340.2844
1.1
1.1
0
-1
22635.089000000004
118646.65861111112
121271.45875
22635.089000000004
75084.61629166668
121271.45875
96269.10841666668
184586.251125
22635.089000000004
147988.97716666665
89304.34005555554
121271.45875
256.2633
2.23
2.23
0
-1
0.0
43715.67248611112
43554.872625
0.0
73021.31504166666
43554.872625
54741.96233333333
3383.7400833333327
0.0
49024.46944444444
38406.87552777777
43554.872625
648.6075
10.53
10.53
0
-1
0.0
400182.7367055556
432744.47875
0.0
678528.31625
432744.47875
516150.15666666673
5869.7372
0.0
181696.1392444445
618669.3341666667
432744.47875
535.2702
2.62
2.62
0
-1
Pyropheophorbide a
OC(CC[C@H]1[C@@H](C2=N/C1=C(CC3=O)\\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\\5CC)/C=C(N/6)/C(C=C)=C(C6=C\\2)C)C)=O
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1
0.0
53565.453583333336
5524.3495
0.0
0.0
5524.3495
0.0
160696.36075
0.0
64545.88680555555
42585.02036111112
5524.3495
745.5913
8.69
8.69
0
-1
387696.9466666666
780393.0714444444
840937.45125
387696.9466666666
744905.8566666668
840937.45125
759493.7905833333
836779.5670833335
387696.9466666666
780385.3888888889
780400.7540000001
840937.45125
381.2972
4.46
4.46
0
-1
0.0
102639.1310986111
105456.498125
0.0
189246.77791666667
105456.498125
111908.98398333334
6761.631395833334
0.0
70472.89015555555
134805.37204166665
105456.498125
463.2663
1.32
1.32
0
-1
0.0
69991.06597222222
88603.153375
0.0
0.0
88603.153375
209973.19791666663
0.0
0.0
138066.91666666666
1915.2152777777776
88603.153375
394.3291
1.22
1.22
0
-1
0.0
22166.040555555555
19915.959625
0.0
30070.917375
19915.959625
36427.20429166667
0.0
0.0
37638.10613888889
6693.974972222222
19915.959625
812.4995
3.88
3.88
0
-1
0.0
1087.841388888889
0.0
0.0
0.0
0.0
3263.5241666666666
0.0
0.0
0.0
2175.682777777778
0.0
284.2947
3.01
3.01
0
-1
2195.278
1465943.9965277778
1529148.275
2195.278
1552711.2633333334
1529148.275
1904446.625
940674.10125
2195.278
1536908.5130555553
1394979.4799999995
1529148.275
203.1543
0.64
0.64
0
-1
0.0
173586.03643055554
177555.71375
0.0
194595.82475
177555.71375
126950.92104166666
199211.3635
0.0
180925.8140833333
166246.25877777778
177555.71375
161.1074
0.66
0.66
0
-1
6581854.823333333
9435687.854166666
9622337.0
6581854.823333333
9958990.958333334
9622337.0
9758329.6875
8589742.916666666
6581854.823333333
9623869.125
9247506.583333334
9622337.0
546.3999
2.36
2.36
0
-1
0.0
42287.453019444445
28616.206375
0.0
76736.06345833333
28616.206375
50126.29559999999
0.0
0.0
19789.83752777778
64785.06851111111
28616.206375
441.2822
2.27
2.27
0
-1
0.0
115561.89589583335
91906.312125
0.0
244283.9676666667
91906.312125
85473.60395833333
16928.1160625
0.0
51161.24605555556
179962.54573611112
91906.312125
237.1847
0.72
0.72
0
-1
0.0
79646.53792083333
80614.124375
0.0
20564.25540416667
80614.124375
38131.01935833334
180244.339
0.0
59298.84278611112
99994.23305555557
80614.124375
325.1126
0.59
0.59
0
-1
0.0
60915.17251388889
76507.038375
0.0
57419.962750000006
76507.038375
57374.60791666666
67950.94687500001
0.0
64032.682916666665
57797.66211111111
76507.038375
404.2194
0.83
0.83
0
-1
5685.296833333334
33212.59222222222
32308.6785
5685.296833333334
20576.55245833333
32308.6785
25103.86258333333
53957.361625
5685.296833333334
42831.27769444444
23593.90675
32308.6785
486.3553
1.06
1.06
0
-1
0.0
1375.935045833333
0.0
0.0
0.0
0.0
0.0
4127.8051375
0.0
2751.870091666666
0.0
0.0
385.4148
5.23
5.23
0
-1
175443.80416666667
110580.95190277776
115260.655125
175443.80416666667
99877.05283333334
115260.655125
116972.52970833331
114893.27316666668
175443.80416666667
108811.3585
112350.54530555556
115260.655125
791.4981
9.26
9.26
0
-1
0.0
108016.06081944444
126644.16075
0.0
106931.09
126644.16075
99521.06679166669
117596.02566666668
0.0
114394.71655555554
101637.40508333332
126644.16075
696.3794
1.64
1.64
0
-1
0.0
19765.702804166667
10687.447425000002
0.0
21490.376095833333
10687.447425000002
37806.73231666667
0.0
0.0
13357.392230555552
26174.01337777778
10687.447425000002
419.2401
0.95
0.95
0
-1
0.0
56615.76848611111
63652.774875
0.0
51825.27312500001
63652.774875
48647.5295
69374.50283333333
0.0
61071.81694444444
52159.72002777778
63652.774875
806.5075
5.34
5.34
0
-1
0.0
4712.352916666667
0.0
0.0
0.0
0.0
14137.058750000002
0.0
0.0
9424.705833333332
0.0
0.0
353.3242
2.03
2.03
0
-1
0.0
16322.090091666663
16238.516425
0.0
26702.6246
16238.516425
21894.877437500003
368.7682375
0.0
11742.74748888889
20901.432694444447
16238.516425
297.2422
1.29
1.29
0
-1
0.0
35767.6864375
19488.7054625
0.0
75720.34460416668
19488.7054625
31582.71470833333
0.0
0.0
12292.105763888889
59243.26711111111
19488.7054625
441.2823
2.18
2.18
0
-1
0.0
28003.01145833333
3563.883625
0.0
30903.98958333333
3563.883625
21913.026041666668
31192.01875
0.0
21967.830694444445
34038.19222222222
3563.883625
437.3736
0.89
0.89
0
-1
0.0
20242.75611111111
719.913575
0.0
0.0
719.913575
60728.26833333333
0.0
0.0
40485.51222222222
0.0
719.913575
619.5021
1.8
1.8
0
-1
3840.726166666667
19002.631880555557
15570.2805
3840.726166666667
7486.165708333333
15570.2805
8555.651875
40966.07805833333
3840.726166666667
26938.40251111111
11066.861250000002
15570.2805
207.1416
0.75
0.75
0
-1
8509.253833333334
69606.69391666667
73753.0805
8509.253833333334
45255.05079166667
73753.0805
115113.981375
48451.04958333333
8509.253833333334
73657.02775
65556.36008333332
73753.0805
712.6445
10.78
10.78
0
-1
0.0
1309.8117361111113
0.0
0.0
0.0
0.0
3929.435208333334
0.0
0.0
2619.6234722222225
0.0
0.0
597.2243
2.09
2.09
0
-1
0.0
3272.96825
0.0
0.0
0.0
0.0
9818.90475
0.0
0.0
6545.9365
0.0
0.0
445.4364
1.22
1.22
0
-1
0.0
21146.629145833333
25433.17475
0.0
15607.190504166669
25433.17475
17938.396833333332
29894.300100000004
0.0
22481.563250000003
19811.695041666662
25433.17475
479.2622
1.38
1.38
0
-1
0.0
50441.606458333335
47354.43062500001
0.0
54468.25916666666
47354.43062500001
44805.67720833333
52050.883
0.0
40789.58575
60093.62716666667
47354.43062500001
638.6554
9.7
9.7
0
-1
0.0
59617.74789444445
51518.11
0.0
75207.508
51518.11
103645.73568333332
0.0
0.0
88280.86272222223
30954.63306666667
51518.11
829.4835
3.89
3.89
0
-1
0.0
147015.2271
160748.38874999998
0.0
81556.31629166666
160748.38874999998
68193.02500833334
291296.34
0.0
138298.81995000003
155731.63425
160748.38874999998
485.3599
5.94
5.94
0
-1
0.0
59358.80979166666
68754.542625
0.0
39838.721208333336
68754.542625
130727.08845833332
7510.6197083333345
0.0
55863.92877777777
62853.690805555554
68754.542625
740.6759
10.92
10.92
0
-1
0.0
77493.99495833334
80213.53262499999
0.0
78991.28975
80213.53262499999
54450.9895
99039.705625
0.0
96280.61102777778
58707.378888888896
80213.53262499999
839.4946
7.88
7.88
0
-1
0.0
62636.60454305555
40104.6695
0.0
105060.28958333336
40104.6695
82186.54
662.9840458333333
0.0
89254.66128055556
36018.54780555555
40104.6695
975.5647
2.96
2.96
0
-1
0.0
36439.830625
33840.735625
0.0
33003.125875000005
33840.735625
34385.12708333333
41931.23891666666
0.0
38052.06927777777
34827.59197222222
33840.735625
186.2216
0.93
0.93
0
-1
0.0
767512.15375
786449.8999999999
0.0
966993.92625
786449.8999999999
784302.69
551239.845
0.0
1078488.691388889
456535.6161111111
786449.8999999999
355.1021
0.58
0.58
0
-1
Chlorogenic acid
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
0.0
15389.152944444442
1036.424125
0.0
17813.188333333335
1036.424125
10975.4205
17378.850000000002
0.0
12543.379777777776
18234.926111111112
1036.424125
459.3556
0.9
0.9
0
-1
939.8575833333332
10137.336913888888
11035.03985
939.8575833333332
9306.513570833336
11035.03985
17491.9721625
3613.5250083333335
939.8575833333332
13540.111766666669
6734.562061111111
11035.03985
436.3419
3.87
3.87
0
-1
0.0
17426.864265277778
13402.361
0.0
26786.010816666665
13402.361
25494.58197916667
0.0
0.0
9278.362583333334
25575.365947222224
13402.361
531.2928
2.04
2.04
0
-1
20500.40908333333
41768.49595833333
144626.12575
20500.40908333333
2405.936833333333
144626.12575
122011.12329166666
888.42775
20500.40908333333
68346.50006666667
15190.49185
144626.12575
360.3232
5.59
5.59
0
-1
0.0
481315.8686111111
479368.525
0.0
500772.3033333334
479368.525
408144.98
535030.3225
0.0
495583.0055555555
467048.7316666667
479368.525
209.1536
0.62
0.62
0
-1
0.0
31675.498986111117
19800.018625
0.0
0.0
19800.018625
0.0
95026.49695833334
0.0
40659.00177777778
22691.996194444444
19800.018625
771.6047
11.03
11.03
0
-1
0.0
161910.80225
149521.41749999998
0.0
237688.190375
149521.41749999998
246463.8532083333
1580.3631666666668
0.0
257745.84377777777
66075.76072222223
149521.41749999998
389.2296
0.83
0.83
0
-1
0.0
1165026.8718472223
1202582.3000000005
0.0
708727.83625
1202582.3000000005
712295.1126250001
2074057.6666666667
0.0
580674.0450833334
1749379.698611111
1202582.3000000005
303.0496
0.6
0.6
0
-1
Quercetin
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
0.0
41665.03852916667
21623.667525
0.0
39590.10935
21623.667525
85405.0062375
0.0
0.0
70606.23163888889
12723.845419444444
21623.667525
829.5067
1.35
1.35
0
-1
317368.5941666667
507081.1230555556
514666.4875000001
317368.5941666667
533206.2937500001
514666.4875000001
526043.445
461993.6304166666
317368.5941666667
521934.0216666668
492228.2244444445
514666.4875000001
488.3944
5.8
5.8
0
-1
0.0
4102.578888888889
0.0
0.0
0.0
0.0
12307.736666666666
0.0
0.0
8205.157777777778
0.0
0.0
368.3157
2.08
2.08
0
-1
0.0
141541.24468055554
145687.29249999998
0.0
171339.0373333333
145687.29249999998
253284.69670833336
0.0
0.0
197805.43166666667
85277.05769444443
145687.29249999998
948.6252
5.04
5.04
0
-1
0.0
1016158.4488888888
1049827.03625
0.0
1083678.1016666666
1049827.03625
1334414.5291666666
630382.7158333333
0.0
909126.950277778
1123189.9474999998
1049827.03625
187.1234
0.64
0.64
0
-1
0.0
195764.96079166667
204601.66875
0.0
185003.49979166663
204601.66875
177002.33425
225289.0483333333
0.0
190070.30652777772
201459.61505555557
204601.66875
829.5835
5.34
5.34
0
-1
21815.241833333333
86482.95645833334
94186.649875
21815.241833333333
106169.2645
94186.649875
106096.010375
47183.59450000001
21815.241833333333
94037.05502777777
78928.85788888889
94186.649875
555.3137
1.09
1.09
0
-1
0.0
17066.16876944444
8428.2494375
0.0
0.0
8428.2494375
50850.294475
348.21183333333335
0.0
33210.07647222222
922.2610666666666
8428.2494375
392.2902
2.29
2.29
0
-1
0.0
78396.22044444444
99151.441875
0.0
70282.13158333332
99151.441875
122525.1025
42381.42725
0.0
109886.77780555554
46905.66308333334
99151.441875
791.5082
8.87
8.87
0
-1
0.0
23411.08220833333
10375.466625
0.0
56033.09720833334
10375.466625
14200.149416666667
0.0
0.0
5743.606500000001
41078.557916666665
10375.466625
439.23
0.67
0.67
0
-1
525510.7000000001
1129387.1113888891
1155152.925
525510.7000000001
1129698.9129166666
1155152.925
1124962.1229166668
1133500.2983333336
525510.7000000001
1158364.7094444442
1100409.5133333334
1155152.925
242.2839
0.65
0.65
0
-1
Spectral Match to Tetrabutylammonium from NIST14
nan
nan
0.0
20335.3132375
13173.817575
0.0
31934.642179166665
13173.817575
28090.85558333333
980.44195
0.0
39772.45838333332
898.1680916666667
13173.817575
776.5219
6.27
6.27
0
-1
0.0
360783.97625
372843.61375
0.0
413243.1445833333
372843.61375
360430.9170833333
308677.8670833334
0.0
394924.90444444446
326643.0480555556
372843.61375
866.6685
10.45
10.45
0
-1
0.0
11365.224191666668
4251.843037500001
0.0
4239.795475
4251.843037500001
4154.1378958333335
25701.73920416667
0.0
16181.872675
6548.575708333334
4251.843037500001
357.3837
5.26
5.26
0
-1
578440.1000000001
587826.5834722223
602280.41625
578440.1000000001
593423.3941666667
602280.41625
608525.31375
561531.0425
578440.1000000001
591388.0502777777
584265.1166666667
602280.41625
550.6283
9.87
9.87
0
-1
41887.36
8602080.784722222
8106335.6875
41887.36
7192082.145833333
8106335.6875
11189910.291666666
7424249.916666667
41887.36
8324178.277777778
8879983.291666666
8106335.6875
221.1283
0.63
0.63
0
-1
0.0
12817.097730555555
11628.4539125
0.0
25574.136454166663
11628.4539125
12113.896083333331
763.2606541666668
0.0
1152.7391083333332
24481.45635277778
11628.4539125
346.2714
1.76
1.76
0
-1
0.0
35061.76745694444
22976.891125
0.0
5748.882041666667
22976.891125
3061.419029166667
96375.0013
0.0
50263.19031111111
19860.34460277778
22976.891125
975.544
6.84
6.84
0
-1
0.0
10468.564555555557
0.0
0.0
10162.673875
0.0
21243.01979166667
0.0
0.0
0.0
20937.129111111117
0.0
226.1224
0.75
0.75
0
-1
0.0
15914.618222222223
2973.3492875
0.0
8791.527841666668
2973.3492875
38952.326825
0.0
0.0
2032.4092444444443
29796.8272
2973.3492875
504.4409
4.47
4.47
0
-1
0.0
325914.55083333334
332261.10125
0.0
338122.18041666667
332261.10125
253670.82833333337
385950.64375
0.0
372575.1105555556
279253.9911111111
332261.10125
596.1758
0.6
0.6
0
-1
0.0
74308.80383194445
83243.29875
0.0
97177.81954166669
83243.29875
68800.2771375
56948.31481666666
0.0
131089.2608888889
17528.346774999998
83243.29875
740.4939
4.61
4.61
0
-1
0.0
4585.543194444444
0.0
0.0
0.0
0.0
13756.629583333332
0.0
0.0
9171.086388888889
0.0
0.0
427.4258
2.06
2.06
0
-1
0.0
1177476.27625
1194322.575
0.0
1278687.1045833332
1194322.575
1170888.8033333332
1082852.9208333334
0.0
1425245.0111111111
929707.541388889
1194322.575
469.365
6.94
6.94
0
-1
0.0
98947.52258333334
107878.983125
0.0
108390.36391666668
107878.983125
121521.55291666668
66930.65091666667
0.0
133411.60786111112
64483.43730555556
107878.983125
769.4987
8.83
8.83
0
-1
9725.438066666668
484465.1108333334
527583.7875
9725.438066666668
482644.0075
527583.7875
438560.41625
532190.9087500001
9725.438066666668
482109.3005555556
486820.9211111111
527583.7875
659.2867
1.65
1.65
0
-1
25275.09988333333
108891.9728888889
141027.02875
25275.09988333333
73649.95304166667
141027.02875
194196.85170833333
58829.11391666668
25275.09988333333
154050.55280555558
63733.39297222223
141027.02875
266.1517
0.72
0.72
0
-1
0.0
3674.186388888889
0.0
0.0
0.0
0.0
11022.559166666666
0.0
0.0
7348.372777777778
0.0
0.0
441.4414
2.03
2.03
0
-1
0.0
140887.03425694443
133193.25874999998
0.0
206820.729625
133193.25874999998
200315.69404166663
15524.679104166667
0.0
104880.9152138889
176893.1533
133193.25874999998
515.3189
2.05
2.05
0
-1
72726.02833333334
104738.2475
106649.1055
72726.02833333334
108912.894375
106649.1055
109521.54758333332
95780.30054166664
72726.02833333334
109483.64594444443
99992.84905555556
106649.1055
521.3774
2.36
2.36
0
-1
0.0
378261.7647569445
405657.89375
0.0
313863.0452083333
405657.89375
323519.70406250004
497402.545
0.0
496549.4663888889
259974.063125
405657.89375
813.4909
7.86
7.86
0
-1
301112.6966666667
310357.8864861111
427237.98
301112.6966666667
342586.54175000003
427237.98
271842.491875
316644.6258333333
301112.6966666667
321712.6737777777
299003.0991944445
427237.98
157.0835
17.33
17.33
0
-1
63308.948
0.0
0.0
63308.948
0.0
0.0
0.0
0.0
63308.948
0.0
0.0
0.0
334.1858
0.65
0.65
0
-1
143351.25
562045.4698611111
541198.8175
143351.25
445608.99833333335
541198.8175
487023.91208333336
753503.4991666666
143351.25
572058.6386111111
552032.3011111111
541198.8175
296.2558
0.85
0.85
0
-1
103834.15066666668
104631.16477777778
93438.88925
103834.15066666668
103488.93708333334
93438.88925
105106.20679166669
105298.35045833333
103834.15066666668
95866.64613888889
113395.68341666664
93438.88925
224.128
17.72
17.72
0
-1
0.0
25616.775254166667
28541.8535
0.0
38512.67595833333
28541.8535
38337.64980416667
0.0
0.0
20033.19773055556
31200.352777777774
28541.8535
591.2599
1.82
1.82
0
-1
0.0
465302.35634722223
399563.47625
0.0
790159.08
399563.47625
521100.32225
84647.66679166666
0.0
408953.64863888896
521651.0640555557
399563.47625
315.1929
0.94
0.94
0
-1
0.0
27427.48577777778
14874.049875
0.0
16050.4175
14874.049875
3421.9708749999995
62810.06895833332
0.0
37598.841166666665
17256.13038888889
14874.049875
744.5534
9.69
9.69
0
-1
0.0
81763.75462499999
96847.19975
0.0
87502.32045833331
96847.19975
78060.53008333333
79728.41333333333
0.0
81572.2595
81955.24974999997
96847.19975
425.1487
0.82
0.82
0
-1
0.0
277762.2905555556
287034.48375
0.0
263766.8795833333
287034.48375
217585.02708333332
351934.965
0.0
264761.1966666666
290763.3844444444
287034.48375
859.6418
10.63
10.63
0
-1
52928.23583333333
453363.0170833334
453810.665
52928.23583333333
542860.91
453810.665
470659.7995833333
346568.3416666667
52928.23583333333
582194.3574999999
324531.67666666664
453810.665
163.0389
0.58
0.58
0
-1
Spectral Match to Chicoric acid from NIST14
nan
nan
0.0
25037.726719444443
29093.923000000003
0.0
13985.929116666666
29093.923000000003
8549.030583333333
52578.22045833333
0.0
25231.686480555552
24843.766958333334
29093.923000000003
645.2471
2.56
2.56
0
-1
10377.5765
113098.03123611111
113496.3775
10377.5765
118026.59645833336
113496.3775
123292.93712499998
97974.560125
10377.5765
115577.85561111112
110618.2068611111
113496.3775
736.5427
9.26
9.26
0
-1
0.0
35021.80495277778
30940.711375
0.0
47350.61890416667
30940.711375
18124.839804166662
39589.95615
0.0
61764.96055555556
8278.64935
30940.711375
597.4123
5.63
5.63
0
-1
48819.68166666666
161505.97958333333
153879.250625
48819.68166666666
85515.77291666665
153879.250625
140286.81125
258715.35458333333
48819.68166666666
214001.73972222224
109010.21944444445
153879.250625
452.2946
1.69
1.69
0
-1
0.0
7655.076343055556
0.0
0.0
669.44175
0.0
5865.881083333334
16429.906195833333
0.0
12646.553316666666
2663.599369444444
0.0
360.2319
0.84
0.84
0
-1
0.0
234798.7162777778
183881.23625
0.0
163922.2307916667
183881.23625
186861.9464583333
353611.97158333333
0.0
377478.07416666666
92119.3583888889
183881.23625
820.5929
7.86
7.86
0
-1
0.0
100004.88516666666
107708.189375
0.0
114087.56720833332
107708.189375
88628.45470833335
97298.63358333331
0.0
94420.69883333331
105589.0715
107708.189375
736.533
8.42
8.42
0
-1
0.0
9232.728958333331
781.05725
0.0
14513.157025000002
781.05725
8104.442208333333
5080.587641666667
0.0
18465.457916666663
0.0
781.05725
287.0911
1.17
1.17
0
-1
306052.84
1825887.0881125
1860338.25
306052.84
1077581.018725
1860338.25
1582757.7956125
2817322.4500000007
306052.84
2252751.7926666667
1399022.3835583332
1860338.25
284.2946
3.61
3.61
0
-1
0.0
34168.88730555555
24198.113875
0.0
3823.3225416666655
24198.113875
0.0
98683.33937500004
0.0
50804.96225
17532.81236111111
24198.113875
819.6036
10.05
10.05
0
-1
163897.54666666666
179.24854861111112
0.0
163897.54666666666
0.0
0.0
537.7456458333334
0.0
163897.54666666666
0.0
358.49709722222224
0.0
222.1698
0.75
0.75
0
-1
0.0
506488.5955555556
457743.295
0.0
502062.21625000006
457743.295
588374.9683333334
429028.6020833333
0.0
490626.0533333333
522351.1377777778
457743.295
130.0651
0.66
0.66
0
-1
0.0
141558.59419444445
100762.4085
0.0
162332.17491666667
100762.4085
262343.6076666667
0.0
0.0
277999.9519444445
5117.236444444444
100762.4085
811.4963
3.35
3.35
0
-1
240865.82175
338547.2134722222
344551.83625
240865.82175
355583.18125
344551.83625
344495.5566666667
315562.9025
240865.82175
348338.0480555556
328756.37888888887
344551.83625
465.3185
5.79
5.79
0
-1
0.0
305048.0641930556
294372.635
0.0
469234.1233333333
294372.635
431903.47291666665
14006.596329166665
0.0
381944.8282722222
228151.3001138889
294372.635
407.2193
0.8
0.8
0
-1
0.0
39642.476444444444
24202.1975
0.0
52526.849916666666
24202.1975
66400.57941666666
0.0
0.0
29932.526916666666
49352.42597222222
24202.1975
728.6183
8.07
8.07
0
-1
0.0
13818.0260375
11813.3241375
0.0
20124.41994583333
11813.3241375
14719.465416666666
6610.192749999999
0.0
10978.546630555553
16657.50544444444
11813.3241375
310.2352
1.02
1.02
0
-1
0.0
46400.352175
53150.25537499999
0.0
73403.45945833334
53150.25537499999
50525.19891666668
15272.39815
0.0
37227.419147222216
55573.28520277777
53150.25537499999
712.4473
2.32
2.32
0
-1
0.0
38295.07523611112
8308.15925
0.0
0.0
8308.15925
114885.22570833335
0.0
0.0
74976.28611111111
1613.864361111111
8308.15925
406.2926
0.94
0.94
0
-1
17652.272
47015.90208888889
50675.855625
17652.272
42524.27279166667
50675.855625
44568.201100000006
53955.232375
17652.272
45508.50090000001
48523.30327777777
50675.855625
739.6056
4.47
4.47
0
-1
0.0
3657.8062125
1362.9880875
0.0
456.5999166666666
1362.9880875
803.9947916666666
9712.823929166669
0.0
6372.906666666667
942.7057583333332
1362.9880875
399.4308
5.25
5.25
0
-1
0.0
259341.6467083333
268971.005
0.0
240115.0721666667
268971.005
113619.94920833332
424289.91875
0.0
268077.5949444445
250605.6984722222
268971.005
789.615
9.95
9.95
0
-1
0.0
28452.825923611108
29260.78825
0.0
33846.94775
29260.78825
11406.267833333332
40105.2621875
0.0
2346.930375
54558.72147222222
29260.78825
349.2735
3.37
3.37
0
-1
0.0
10884.762777777776
0.0
0.0
0.0
0.0
32654.28833333333
0.0
0.0
21769.525555555552
0.0
0.0
547.5197
6.25
6.25
0
-1
0.0
47607.67452777777
34144.878375
0.0
0.0
34144.878375
142823.02358333333
0.0
0.0
94325.10555555556
890.2435
34144.878375
408.3082
0.92
0.92
0
-1
0.0
214759.36515277775
231746.52375
0.0
251558.9025
231746.52375
358705.5208333333
34013.672125000005
0.0
276395.84275
153122.88755555553
231746.52375
259.2055
1.77
1.77
0
-1
53557.462666666666
564425.8711111111
578460.9
53557.462666666666
533369.07
578460.9
542973.36875
616935.1745833333
53557.462666666666
579356.5866666667
549495.1555555556
578460.9
122.0964
0.66
0.66
0
-1
0.0
17631.711586111112
15453.600749999998
0.0
10672.5156875
15453.600749999998
9119.918245833333
33102.700825
0.0
15840.543716666669
19422.87945555556
15453.600749999998
629.273
2.76
2.76
0
-1
0.0
72877.23802777778
79410.653125
0.0
29250.491541666663
79410.653125
27497.15770833333
161884.06483333334
0.0
60523.432916666665
85231.04313888887
79410.653125
660.5558
8.97
8.97
0
-1
0.0
88048.23763611111
29373.903625
0.0
232.670575
29373.903625
263912.04233333335
0.0
0.0
173774.48611111112
2321.989161111111
29373.903625
368.3158
0.95
0.95
0
-1
35565.82233333334
173248.61833333332
178258.6775
35565.82233333334
156363.290625
178258.6775
155853.38645833332
207529.17791666664
35565.82233333334
191232.90177777776
155264.3348888889
178258.6775
272.2583
1.0
1.0
0
-1
0.0
383536.1690277778
398886.7375
0.0
425595.6379166667
398886.7375
353153.11083333334
371859.7583333333
0.0
412937.45416666666
354134.8838888889
398886.7375
625.4435
6.78
6.78
0
-1
0.0
76710.94486388889
85886.65425
0.0
120623.403125
85886.65425
105799.20233333332
3710.229133333333
0.0
64215.55375555557
89206.33597222222
85886.65425
339.1905
0.93
0.93
0
-1
0.0
47253.03290277778
27824.709
0.0
1015.5210416666667
27824.709
569.8696666666666
140173.70799999998
0.0
36899.14852777778
57606.91727777777
27824.709
875.709
11.08
11.08
0
-1
134713.916
154002.65495833333
135042.33125
134713.916
164491.07912500002
135042.33125
165678.603625
131838.282125
134713.916
173671.9314166667
134333.37850000002
135042.33125
764.5738
9.73
9.73
0
-1
18206.08333333333
79037.89140277778
70508.77549999999
18206.08333333333
39707.709916666674
70508.77549999999
62784.42970833333
134621.53458333333
18206.08333333333
96321.7009722222
61754.08183333333
70508.77549999999
445.1927
1.69
1.69
0
-1
0.0
94035.71093055556
102370.0325
0.0
95440.81883333334
102370.0325
83674.689375
102991.62458333334
0.0
95447.56058333332
92623.8612777778
102370.0325
667.4154
7.08
7.08
0
-1
0.0
2096.3155555555554
0.0
0.0
0.0
0.0
6288.946666666667
0.0
0.0
4192.631111111111
0.0
0.0
587.4757
3.61
3.61
0
-1
0.0
199696.08286111112
213998.4025
0.0
221581.2041666667
213998.4025
205749.4515
171757.59291666668
0.0
193711.6098888889
205680.5558333333
213998.4025
340.282
1.47
1.47
0
-1
0.0
14434.82222222222
0.0
0.0
0.0
0.0
43304.46666666667
0.0
0.0
28869.64444444444
0.0
0.0
441.4417
1.63
1.63
0
-1
0.0
64069.74561111112
76672.341125
0.0
48278.80458333334
76672.341125
52313.03070833333
91617.40154166668
0.0
85021.26299999999
43118.22822222223
76672.341125
743.4834
8.81
8.81
0
-1
0.0
14597.719315277778
0.0
0.0
0.0
0.0
43793.157945833336
0.0
0.0
28986.181944444445
209.25668611111112
0.0
408.3083
1.25
1.25
0
-1
0.0
5598.607777777778
0.0
0.0
0.0
0.0
16795.823333333334
0.0
0.0
11197.215555555556
0.0
0.0
395.363
2.29
2.29
0
-1
0.0
161472.32750694442
172352.61
0.0
8089.979729166666
172352.61
7289.493208333333
469037.5095833333
0.0
158106.65266666666
164838.0023472222
172352.61
932.77
10.77
10.77
0
-1
165367.81166666668
805270.63625
802904.9450000001
165367.81166666668
440633.86541666667
802904.9450000001
683086.2558333334
1292091.7875
165367.81166666668
1065005.3388888892
545535.9336111111
802904.9450000001
424.2632
1.69
1.69
0
-1
0.0
220173.46275000004
248119.163125
0.0
394459.3879166667
248119.163125
260177.76895833333
5883.231374999999
0.0
164829.94730555557
275516.97819444444
248119.163125
395.367
10.84
10.84
0
-1
14033.037666666663
64076.66438194444
71789.158625
14033.037666666663
68827.02799999999
71789.158625
61698.97772916666
61703.98741666668
14033.037666666663
60028.64484722222
68124.68391666666
71789.158625
302.2687
0.86
0.86
0
-1
0.0
20030.268380555557
0.0
0.0
0.0
0.0
60090.80514166667
0.0
0.0
39923.85555555556
136.68120555555555
0.0
429.3687
0.95
0.95
0
-1
0.0
2172.443152777778
0.0
0.0
0.0
0.0
6517.329458333334
0.0
0.0
4344.886305555556
0.0
0.0
705.7231
7.56
7.56
0
-1
0.0
44331.287277777774
41969.8105
0.0
52642.22004166667
41969.8105
80351.64179166667
0.0
0.0
39261.19488888889
49401.37966666667
41969.8105
927.6682
8.43
8.43
0
-1
0.0
53919.492069444444
44315.16162499999
0.0
78470.52645833333
44315.16162499999
79107.28905416669
4180.660695833333
0.0
63951.05997777778
43887.92416111111
44315.16162499999
485.3599
6.39
6.39
0
-1
0.0
128605.9814722222
125870.982375
0.0
127816.52241666666
125870.982375
94229.35675
163772.06525
0.0
162175.53097222222
95036.43197222224
125870.982375
409.2735
1.04
1.04
0
-1
92477.35416666669
191322.96708333332
200754.1275
92477.35416666669
216032.64875
200754.1275
207247.58041666663
150688.67208333334
92477.35416666669
199593.2802777778
183052.6538888889
200754.1275
481.3134
1.89
1.89
0
-1
0.0
41761.90415972222
41966.412125
0.0
5172.3507500000005
41966.412125
2212.093645833333
117901.26808333334
0.0
44425.08043055556
39098.72788888889
41966.412125
629.4539
9.55
9.55
0
-1
0.0
3911.709376388888
0.0
0.0
0.0
0.0
1217.9484166666666
10517.1797125
0.0
7823.418752777778
0.0
0.0
528.3262
2.78
2.78
0
-1
0.0
111950.99651388888
128014.6225
0.0
233603.21275000004
128014.6225
99467.152875
2782.623916666667
0.0
165184.5298611111
58717.463166666654
128014.6225
203.1066
10.64
10.64
0
-1
0.0
192365.3478888889
209028.7175
0.0
105621.22516666669
209028.7175
106675.8935
364798.925
0.0
170290.55716666667
214440.1386111111
209028.7175
637.4801
8.98
8.98
0
-1
76557.88783333333
85382.80043055555
79210.456125
76557.88783333333
68746.11758333333
79210.456125
81783.02195833334
105619.26175
76557.88783333333
76266.25677777777
94499.34408333332
79210.456125
591.4955
10.33
10.33
0
-1
0.0
31346.224384722223
37869.906
0.0
30707.4408625
37869.906
48664.767375
14666.464916666666
0.0
41117.84586111111
21574.602908333334
37869.906
485.36
1.95
1.95
0
-1
0.0
86326.55915277777
96293.869625
0.0
92579.69820833331
96293.869625
105083.98379166664
61315.99545833334
0.0
66817.53619444444
105835.58211111111
96293.869625
913.6884
10.23
10.23
0
-1
0.0
25566.968494444445
20954.3729375
0.0
4997.858016666666
20954.3729375
1591.381008333333
70111.66645833333
0.0
37531.18653333334
13602.750455555555
20954.3729375
957.6236
6.84
6.84
0
-1
0.0
67114.56104166666
77217.63862499999
0.0
81268.27358333333
77217.63862499999
83200.68031666667
36874.729225
0.0
114376.71233333331
19852.409750000003
77217.63862499999
389.2086
1.4
1.4
0
-1
0.0
75444.03856666667
84927.951875
0.0
114583.31366666668
84927.951875
110863.404875
885.3971583333332
0.0
63995.58263888888
86892.49449444443
84927.951875
278.2194
1.1
1.1
0
-1
0.0
161524.84862499998
173850.69999999998
0.0
236532.58700000003
173850.69999999998
248041.958875
0.0
0.0
102691.80016666668
220357.89708333332
173850.69999999998
595.5058
9.73
9.73
0
-1
213591.80666666667
334700.7335833333
286273.60875
213591.80666666667
584710.39625
286273.60875
294378.97483333334
125012.82966666669
213591.80666666667
198338.2844444445
471063.1827222223
286273.60875
219.1741
0.69
0.69
0
-1
60529.31883333333
1166.6590972222225
0.0
60529.31883333333
3499.9772916666666
0.0
0.0
0.0
60529.31883333333
2333.318194444444
0.0
0.0
306.19
0.6
0.6
0
-1
0.0
373144.2061111111
391159.125
0.0
403486.5208333333
391159.125
398795.48125
317150.61625
0.0
373316.5652777778
372971.84694444446
391159.125
318.3
1.47
1.47
0
-1
Spectral Match to Phytosphingosine from NIST14
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
0.0
16987.104722222222
0.0
0.0
0.0
0.0
50961.31416666667
0.0
0.0
33974.209444444445
0.0
0.0
356.3521
2.03
2.03
0
-1
0.0
112990.2622638889
109541.3895
0.0
162639.13616666666
109541.3895
176331.650625
0.0
0.0
149120.4347222222
76860.08980555554
109541.3895
289.1795
0.69
0.69
0
-1
0.0
625063.7359722223
615570.1375
0.0
617159.8004166667
615570.1375
550143.1441666667
707888.2633333333
0.0
516683.0794444445
733444.3925
615570.1375
136.0618
0.6
0.6
0
-1
0.0
383711.5680555556
396394.0675
0.0
402249.15791666665
396394.0675
338874.57625
410010.97
0.0
468365.67
299057.4661111111
396394.0675
454.2926
1.82
1.82
0
-1
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
0.0
173962.247
181239.7975
0.0
189984.59333333332
181239.7975
158852.1125
173050.03516666667
0.0
171321.33525
176603.15875000003
181239.7975
518.3215
1.71
1.71
0
-1
Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
0.0
196372.27209722225
169888.65125
0.0
17158.25775
169888.65125
16439.407291666666
555519.15125
0.0
163000.6121944444
229743.932
169888.65125
920.7692
10.87
10.87
0
-1
0.0
15744.797784722225
0.0
0.0
986.0929166666668
0.0
46248.3004375
0.0
0.0
31489.595569444453
0.0
0.0
438.2617
0.75
0.75
0
-1
0.0
15826.548611111111
2483.437025
0.0
0.0
2483.437025
47479.645833333336
0.0
0.0
31653.097222222223
0.0
2483.437025
395.3325
1.22
1.22
0
-1
0.0
123670.25948611111
119483.005
0.0
205645.54645833332
119483.005
165079.48866666667
285.74333333333334
0.0
130823.59350000002
116516.9254722222
119483.005
393.261
0.92
0.92
0
-1
0.0
112435.65827222222
112046.849625
0.0
190052.82
112046.849625
143115.00141666667
4139.1534
0.0
92024.39098055556
132846.9255638889
112046.849625
295.2267
0.84
0.84
0
-1
0.0
9894.559955555556
4642.486625
0.0
4493.137029166666
4642.486625
5552.549791666665
19637.993045833337
0.0
13629.136569444448
6159.983341666667
4642.486625
472.3395
1.06
1.06
0
-1
0.0
240936.8351388889
258015.71750000003
0.0
326471.44416666665
258015.71750000003
396339.06125
0.0
0.0
283380.0955555556
198493.57472222223
258015.71750000003
465.3475
0.8
0.8
0
-1
0.0
11766.302222222224
0.0
0.0
0.0
0.0
35298.90666666667
0.0
0.0
23532.604444444445
0.0
0.0
326.3052
1.51
1.51
0
-1
0.0
84125.4249625
72834.6775
0.0
129295.458375
72834.6775
121139.84325
1940.9732625
0.0
118171.6476472222
50079.20227777777
72834.6775
970.6096
2.96
2.96
0
-1
0.0
84727.35244861111
70977.433625
0.0
138806.72754166668
70977.433625
104619.82404166664
10755.5057625
0.0
80326.67536944445
89128.02952777778
70977.433625
333.2034
0.8
0.8
0
-1
0.0
10127.021791666666
0.0
0.0
10130.272083333331
0.0
19820.816416666665
429.976875
0.0
8038.161111111112
12215.882472222222
0.0
708.6136
10.65
10.65
0
-1
0.0
15390.87722222222
0.0
0.0
0.0
0.0
46172.63166666666
0.0
0.0
30781.754444444443
0.0
0.0
431.3844
1.25
1.25
0
-1
0.0
140119.47540277778
141523.57425
0.0
163495.24841666667
141523.57425
147448.23483333332
109414.94295833334
0.0
138812.59441666666
141426.3563888889
141523.57425
699.3558
1.06
1.06
0
-1
0.0
2175.681826388889
0.0
0.0
0.0
0.0
561.9950833333334
5965.050395833333
0.0
4351.363652777778
0.0
0.0
405.221
1.43
1.43
0
-1
0.0
23552.968605555558
22315.589125
0.0
16324.6383375
22315.589125
13666.317908333333
40667.94957083333
0.0
8352.330044444445
38753.60716666667
22315.589125
508.4361
6.14
6.14
0
-1
0.0
39192.983252777776
6140.900299999999
0.0
10911.318279166668
6140.900299999999
106667.63147916668
0.0
0.0
74039.55334444444
4346.413161111112
6140.900299999999
791.5277
5.76
5.76
0
-1
0.0
3287.2100680555554
0.0
0.0
203.67541666666668
0.0
1086.4131
8571.5416875
0.0
6574.420136111112
0.0
0.0
424.2632
1.97
1.97
0
-1
0.0
71555.72635416666
62054.238875
0.0
57864.61295833333
62054.238875
143364.02491666665
13438.5411875
0.0
119598.8969861111
23512.555722222223
62054.238875
798.6081
8.85
8.85
0
-1
0.0
144889.89631944444
137634.73374999998
0.0
145165.65708333332
137634.73374999998
130255.74354166666
159248.28833333333
0.0
173180.7959722222
116598.99666666667
137634.73374999998
597.4122
6.56
6.56
0
-1
2058.8038333333334
943240.5390416668
991567.03875
2058.8038333333334
1270998.2183333333
991567.03875
1326590.664583333
232132.7342083333
2058.8038333333334
990705.3233333334
895775.7547500001
991567.03875
197.1173
0.66
0.66
0
-1
Loliolide
CC1(CC(CC2(C1=CC(=O)O2)C)O)C
InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3
0.0
45028.29943055556
39353.099375000005
0.0
68208.18024999999
39353.099375000005
66525.37370833334
351.3443333333333
0.0
58252.82369444444
31803.775166666663
39353.099375000005
414.3211
0.82
0.82
0
-1
20245.574666666667
165968.73904166665
188046.1625
20245.574666666667
158176.99583333332
188046.1625
156961.34545833332
182767.87583333332
20245.574666666667
175342.03516666667
156595.44291666668
188046.1625
502.3162
0.77
0.77
0
-1
0.0
210729.2368597222
200881.56625
0.0
299059.44875
200881.56625
331663.73316666664
1464.5286625
0.0
340557.15660833335
80901.3171111111
200881.56625
405.2035
0.79
0.79
0
-1
604106.5583333332
317694.00834722223
286268.8445
604106.5583333332
271397.51895833336
286268.8445
320737.39
360947.11608333327
604106.5583333332
332235.4927777778
303152.5239166667
286268.8445
114.0914
0.67
0.67
0
-1
4467.667333333334
135365.98245
134048.171875
4467.667333333334
145853.73435
134048.171875
105382.420375
154861.792625
4467.667333333334
129438.14998333337
141293.81491666668
134048.171875
264.1593
0.78
0.78
0
-1
105881.21666666667
142902.59055555554
141979.04375
105881.21666666667
148392.96525
141979.04375
148484.11125
131830.69516666667
105881.21666666667
147537.00358333334
138268.17752777776
141979.04375
481.2924
5.79
5.79
0
-1
84690.77
125343.809
127457.55725
84690.77
132446.17233333332
127457.55725
129825.889625
113759.36504166666
84690.77
129530.1462777778
121157.47172222222
127457.55725
441.321
2.36
2.36
0
-1
0.0
2624.8611111111118
0.0
0.0
0.0
0.0
0.0
7874.583333333333
0.0
5249.722222222223
0.0
0.0
438.1553
0.85
0.85
0
-1
0.0
107293.32862916666
108271.05175
0.0
116829.96483333336
108271.05175
138581.51875
66468.50230416666
0.0
207468.53247222223
7118.124786111111
108271.05175
811.4752
7.31
7.31
0
-1
0.0
16416.028611111113
0.0
0.0
0.0
0.0
49248.08583333334
0.0
0.0
32832.057222222225
0.0
0.0
422.2666
0.74
0.74
0
-1
0.0
1818.1770111111111
602.4298125
0.0
0.0
602.4298125
210.22125000000003
5244.309783333333
0.0
3459.723013888889
176.63100833333334
602.4298125
383.3992
3.79
3.79
0
-1
0.0
114324.06822916666
43693.5575
0.0
0.0
43693.5575
342972.2046875
0.0
0.0
226851.93581944445
1796.2006388888888
43693.5575
366.3
1.04
1.04
0
-1
0.0
68888.81423055557
73835.103125
0.0
71561.91525
73835.103125
60870.44869166667
74234.07875
0.0
69305.03369444444
68472.59476666666
73835.103125
1175.8675
7.09
7.09
0
-1
0.0
18128.21225
0.0
0.0
0.0
0.0
0.0
54384.636750000005
0.0
6771.204805555555
29485.219694444444
0.0
938.7083
9.44
9.44
0
-1
1202517.3916666666
249038.9811805556
232800.89375
1202517.3916666666
228235.761875
232800.89375
264096.51958333334
254784.66208333336
1202517.3916666666
233813.95166666663
264264.0106944444
232800.89375
441.2973
8.42
8.42
0
-1
0.0
149755.7532083333
150539.945
0.0
241194.30916666667
150539.945
171478.85725
36594.09320833334
0.0
142774.738
156736.76841666666
150539.945
356.2792
0.79
0.79
0
-1
0.0
108877.2559347222
104314.50775
0.0
172666.46808333334
104314.50775
153439.750875
525.5488458333333
0.0
113722.00823055556
104032.50363888888
104314.50775
347.1617
0.71
0.71
0
-1
0.0
73618.41375694444
79183.640375
0.0
146550.18995833333
79183.640375
73288.32247916667
1016.7288333333332
0.0
118943.39869444443
28293.428819444445
79183.640375
801.6153
10.58
10.58
0
-1
2718.18755
35943.00975833333
37989.469375
2718.18755
35160.9905
37989.469375
29238.271525
43429.76725
2718.18755
40931.86738888889
30954.15212777777
37989.469375
523.2456
1.51
1.51
0
-1
60824.65571666667
0.0
0.0
60824.65571666667
0.0
0.0
0.0
0.0
60824.65571666667
0.0
0.0
0.0
350.2171
0.64
0.64
0
-1
0.0
60533.46366666666
46727.369375
0.0
0.0
46727.369375
0.0
181600.39100000003
0.0
62996.284750000006
58070.64258333333
46727.369375
960.8009
10.77
10.77
0
-1
0.0
95021.3018472222
96800.498875
0.0
259093.40833333333
96800.498875
11363.260583333336
14607.236625
0.0
91169.53136111112
98873.07233333332
96800.498875
245.1148
0.7
0.7
0
-1
0.0
124912.15583333334
132806.88325
0.0
70280.73004166667
132806.88325
57733.144125
246722.59333333332
0.0
111238.23836111111
138586.07330555556
132806.88325
615.4955
10.01
10.01
0
-1
0.0
366281.7326527778
398850.51375
0.0
149296.962875
398850.51375
148324.25175
801223.9833333334
0.0
387940.6352500001
344622.8300555556
398850.51375
658.5402
8.52
8.52
0
-1
0.0
19145.904583333333
756.344125
0.0
0.0
756.344125
57437.71375
0.0
0.0
38291.809166666666
0.0
756.344125
369.3192
1.32
1.32
0
-1
0.0
462594.74097222224
485868.345
0.0
495397.6320833333
485868.345
425566.2616666667
466820.3291666666
0.0
538538.1266666668
386651.3552777779
485868.345
375.2503
1.57
1.57
0
-1
0.0
18257.40461388889
6690.990925
0.0
19865.030091666667
6690.990925
34907.18375
0.0
0.0
18808.980541666664
17705.828686111112
6690.990925
462.4302
6.25
6.25
0
-1
3984.6711
87113.05845833333
96300.962875
3984.6711
90000.63145833334
96300.962875
80878.46170833334
90460.08220833332
3984.6711
98992.76344444446
75233.35347222221
96300.962875
507.2714
1.51
1.51
0
-1
0.0
24059.77563888889
0.0
0.0
0.0
0.0
72179.32691666667
0.0
0.0
47796.62777777778
322.9235
0.0
455.4568
2.3
2.3
0
-1
0.0
31605.528734722226
25424.973250000003
0.0
64705.59745833333
25424.973250000003
30110.988745833336
0.0
0.0
21285.819386111118
41925.23808333333
25424.973250000003
277.216
1.35
1.35
0
-1
Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14
nan
nan
0.0
135446.88894027777
150851.20750000002
0.0
98747.07869583332
150851.20750000002
76799.60629166667
230793.9818333333
0.0
130573.20275
140320.57513055558
150851.20750000002
629.2731
2.56
2.56
0
-1
5110.0535
66666.36456805555
73070.37062500001
5110.0535
44192.44492916667
73070.37062500001
42451.59223333333
113355.05654166666
5110.0535
92061.38552777778
41271.34360833333
73070.37062500001
338.3414
4.52
4.52
0
-1
0.0
77673.69886111112
69983.297375
0.0
487.0094166666667
69983.297375
1704.1646666666668
230829.9225
0.0
61818.663888888885
93528.73383333332
69983.297375
934.7854
10.87
10.87
0
-1
278995.61000000004
1008970.9277638888
999344.8875
278995.61000000004
734980.652875
999344.8875
788568.8970833333
1503363.2333333334
278995.61000000004
1184741.6691666667
833200.1863611111
999344.8875
212.0197
0.72
0.72
0
-1
CHLORAMPHENICOL SUCCINATE
O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
"InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1"
0.0
349683.2119638889
358223.1775
0.0
542227.3308333333
358223.1775
493301.4283333333
13520.876725
0.0
293975.22456666664
405391.1993611111
358223.1775
278.2194
0.92
0.92
0
-1
0.0
208158.44027777776
201050.37125
0.0
205615.68833333327
201050.37125
196329.42166666663
222530.2108333333
0.0
204125.1930555556
212191.6875
201050.37125
851.2173
0.59
0.59
0
-1
0.0
115742.56217083332
94714.81775
0.0
194024.46291666664
94714.81775
128049.45770833331
25153.7658875
0.0
126832.45648055554
104652.6678611111
94714.81775
276.2037
0.95
0.95
0
-1
0.0
68845.23550000001
42277.706125
0.0
0.0
42277.706125
0.0
206535.7065
0.0
82764.11916666666
54926.35183333334
42277.706125
826.6704
8.78
8.78
0
-1
0.0
42101.56315
22278.408125
0.0
91459.83025
22278.408125
29557.824516666664
5287.034683333334
0.0
7281.525666666666
76921.60063333334
22278.408125
277.1782
0.74
0.74
0
-1
0.0
57192.05983333333
26482.980925
0.0
0.0
26482.980925
171576.1795
0.0
0.0
112888.31388888888
1495.8057777777778
26482.980925
390.2975
0.96
0.96
0
-1
0.0
40438.70559305555
39902.06225
0.0
32876.720250000006
39902.06225
29358.539154166665
59080.857375
0.0
54370.328194444446
26507.082991666663
39902.06225
476.277
1.13
1.13
0
-1
40757.475
420471.7422222223
469680.5125
40757.475
458492.4570833333
469680.5125
424844.00375
378078.76583333337
40757.475
433129.9280555555
407813.55638888886
469680.5125
425.1359
0.72
0.72
0
-1
0.0
58004.061001388895
49843.825
0.0
5345.938454166667
49843.825
14067.198008333333
154599.04654166664
0.0
105586.08281666668
10422.039186111111
49843.825
271.0027
0.76
0.76
0
-1
0.0
2116.0798611111118
0.0
0.0
0.0
0.0
6348.239583333333
0.0
0.0
4232.159722222223
0.0
0.0
581.2505
2.09
2.09
0
-1
0.0
10050.080305555555
724.112875
0.0
11848.363541666666
724.112875
5239.53525
13062.342125
0.0
7296.090944444444
12804.069666666666
724.112875
400.3782
1.78
1.78
0
-1
0.0
3091862.4760000003
3254849.95
0.0
3996381.01125
3254849.95
5110449.870833334
168756.54591666666
0.0
2892005.9566666665
3291718.995333334
3254849.95
887.5678
10.29
10.29
0
-1
0.0
362334.0808333333
370575.4375
0.0
460758.0325
370575.4375
384240.22041666665
242003.9895833333
0.0
412725.4541666667
311942.7075000001
370575.4375
537.3032
1.22
1.22
0
-1
0.0
99125.1879625
107395.223875
0.0
142770.93679166667
107395.223875
130400.75216666666
24203.874929166665
0.0
81852.71261111111
116397.66331388889
107395.223875
615.2575
1.94
1.94
0
-1
0.0
424577.43652777775
429692.86375
0.0
371846.8354166667
429692.86375
357310.3854166667
544575.08875
0.0
415856.10388888896
433298.76916666667
429692.86375
389.2168
0.6
0.6
0
-1
icariside B5
CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1
29297.456833333334
37757.58725
37517.08825
29297.456833333334
33567.189125
37517.08825
39032.13841666666
40673.434208333325
29297.456833333334
37478.790277777785
38036.38422222222
37517.08825
133.1442
12.95
12.95
0
-1
0.0
210872.03402777776
245338.9175
0.0
201424.5833333333
245338.9175
201459.80291666664
229731.7158333333
0.0
222339.93611111108
199404.13194444444
245338.9175
387.1928
0.83
0.83
0
-1
436855.87333333335
0.0
644.890625
436855.87333333335
0.0
644.890625
0.0
0.0
436855.87333333335
0.0
0.0
644.890625
183.1492
0.9
0.9
0
-1
107196.07266666666
0.0
0.0
107196.07266666666
0.0
0.0
0.0
0.0
107196.07266666666
0.0
0.0
0.0
362.217
0.63
0.63
0
-1
77250.71666666666
3433748.3291666666
4018544.3875
77250.71666666666
3546928.2208333337
4018544.3875
3366189.333333333
3388127.4333333336
77250.71666666666
3483421.8666666667
3384074.7916666665
4018544.3875
453.1672
0.77
0.77
0
-1
0.0
46899.22511805556
41925.0855
0.0
53261.643083333336
41925.0855
86068.005975
1368.0262958333333
0.0
56538.00314166668
37260.44709444444
41925.0855
651.4591
5.06
5.06
0
-1
1090.69775
8796.424625000001
1923.121
1090.69775
0.0
1923.121
26389.273875000003
0.0
1090.69775
17313.995000000003
278.85425000000004
1923.121
374.3027
1.32
1.32
0
-1
0.0
2823.968456944445
0.0
0.0
159.98647083333333
0.0
670.1638750000001
7641.755024999999
0.0
5144.479783333332
503.4571305555555
0.0
397.415
3.78
3.78
0
-1
133105.509
76035.73601388889
80931.191375
133105.509
74543.199125
80931.191375
102377.93633333332
51186.07258333333
133105.509
82305.54494444444
69765.92708333334
80931.191375
647.5582
10.77
10.77
0
-1
0.0
54547.93705555555
59330.641625
0.0
98711.39304166668
59330.641625
64932.418125
0.0
0.0
27097.974250000003
81997.89986111112
59330.641625
320.3157
1.85
1.85
0
-1
0.0
8410.341250000001
0.0
0.0
0.0
0.0
25231.023750000004
0.0
0.0
16820.682500000003
0.0
0.0
198.1854
0.68
0.68
0
-1
0.0
10795.738680555556
920.7415
0.0
496.0677083333333
920.7415
0.0
31891.14833333333
0.0
21591.477361111112
0.0
920.7415
210.0792
0.59
0.59
0
-1
0.0
364604.9700555556
387955.195
0.0
410115.711
387955.195
338114.9295833333
345584.26958333334
0.0
370908.1398333334
358301.8002777777
387955.195
792.5956
9.82
9.82
0
-1
7058.472833333333
121195.702575
218150.55875
7058.472833333333
855.9131833333332
218150.55875
362478.45812500006
252.73641666666663
7058.472833333333
235285.85863888884
7105.546511111111
218150.55875
376.3183
1.63
1.63
0
-1
4472145.033333333
6138161.131944444
6261840.0625
4472145.033333333
6440562.583333333
6261840.0625
6312395.25
5661525.5625
4472145.033333333
6310389.430555556
5965932.833333333
6261840.0625
523.3239
2.36
2.36
0
-1
0.0
407381.924375
443650.38875
0.0
526413.015
443650.38875
691026.4291666667
4706.3289583333335
0.0
376017.93588888895
438745.9128611111
443650.38875
909.5499
10.29
10.29
0
-1
3942.21695
100183.45513888888
107911.08425
3942.21695
0.0
107911.08425
300550.36541666667
0.0
3942.21695
195525.76388888888
4841.146388888888
107911.08425
376.3183
2.3
2.3
0
-1
310007.17
537204.4361111111
511982.34125000006
310007.17
474232.89125
511982.34125000006
497865.62375
639514.7933333333
310007.17
546417.2891666668
527991.5830555556
511982.34125000006
353.2659
2.83
2.83
0
-1
237850.57166666668
624623.1569444444
604562.99125
237850.57166666668
609433.4733333333
604562.99125
578556.2491666666
685879.7483333334
237850.57166666668
606724.4738888888
642521.84
604562.99125
301.1408
1.05
1.05
0
-1
YM-47142_40489_dereplictor_pv_1.69929e-12
[H]OC([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])(C(=O)C(=O)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24?,25?,27?,28+,29+,30+,33+,34+/m1/s1
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212.1181
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Massbank:LU084504 1,3-Diphenylguanidine|1,2-diphenylguanidine
N=C(NC1=CC=CC=C1)NC1=CC=CC=C1
1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
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202.1803
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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
CC1(C)CC(O)CC(C)(C)N1CCO
1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3
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0
-1
0.0
52904.57737500001
44662.31175
0.0
103776.5365
44662.31175
54937.19562499999
0.0
0.0
42854.36655555556
62954.788194444445
44662.31175
331.1667
0.93
0.93
0
-1
0.0
145283.85484722222
157367.40375
0.0
143712.11854166666
157367.40375
128731.04016666667
163408.40583333335
0.0
139905.78275
150661.92694444445
157367.40375
675.2608
1.65
1.65
0
-1
0.0
319528.41794444446
329565.16
0.0
493668.9679166667
329565.16
347281.5704166666
117634.7155
0.0
304700.5353055555
334356.3005833334
329565.16
294.2143
0.95
0.95
0
-1
0.0
139954.96466666667
131375.065375
0.0
136701.80045833334
131375.065375
134603.04395833332
148560.0495833333
0.0
166584.2646111111
113325.6647222222
131375.065375
585.4122
6.44
6.44
0
-1
0.0
3537.2806944444446
0.0
0.0
0.0
0.0
10611.842083333337
0.0
0.0
6576.101111111111
498.4602777777778
0.0
358.3077
4.37
4.37
0
-1
0.0
38586.42915277778
35899.889625
0.0
48872.016833333335
35899.889625
46390.16408333334
20497.106541666668
0.0
63118.07777777777
14054.78052777778
35899.889625
767.4829
8.35
8.35
0
-1
0.0
55838.073740277774
15630.1458375
0.0
60895.6925
15630.1458375
106618.52872083336
0.0
0.0
106231.60808333334
5444.539397222222
15630.1458375
611.4667
3.84
3.84
0
-1
0.0
95567.36108611112
100746.96375
0.0
108469.078875
100746.96375
132084.43865833335
46148.565725
0.0
164604.83627777777
26529.885894444447
100746.96375
368.2793
1.39
1.39
0
-1
0.0
48707.08916805555
47512.6425
0.0
70190.70116666667
47512.6425
29198.76078333333
46731.80555416667
0.0
57936.342383333336
39477.83595277778
47512.6425
510.3553
4.51
4.51
0
-1
0.0
1830.6094722222224
0.0
0.0
196.26159583333333
0.0
634.7973208333333
4660.7695
0.0
3132.8355
528.3834444444444
0.0
357.3835
3.6
3.6
0
-1
0.0
84938.5235
85259.60625
0.0
105286.62200000002
85259.60625
92468.35729166667
57060.59120833333
0.0
84637.31472222222
85239.73227777779
85259.60625
377.266
2.07
2.07
0
-1
0.0
25592.432013888887
20404.113
0.0
0.0
20404.113
76777.29604166666
0.0
0.0
50764.42388888889
420.4401388888889
20404.113
473.4312
2.72
2.72
0
-1
0.0
62399.08599583334
56024.79975
0.0
78730.75991666666
56024.79975
108466.49807083332
0.0
0.0
62252.63174999999
62545.54024166667
56024.79975
467.3858
6.24
6.24
0
-1
0.0
7743.123611111111
0.0
0.0
0.0
0.0
23229.37083333333
0.0
0.0
15486.247222222222
0.0
0.0
605.4862
1.56
1.56
0
-1
0.0
58662.53430555555
49369.326
0.0
4908.316416666668
49369.326
1626.3489166666668
169452.93758333335
0.0
59269.76013888888
58055.30847222222
49369.326
636.5553
9.52
9.52
0
-1
0.0
21841.27880555556
12844.233475
0.0
38596.797375
12844.233475
26927.039041666663
0.0
0.0
10481.45675
33201.10086111111
12844.233475
364.3418
1.79
1.79
0
-1
0.0
10012.997745833334
6847.954374999999
0.0
6645.793937499999
6847.954374999999
7010.66375
16382.53555
0.0
1269.8406166666666
18756.154875
6847.954374999999
603.3348
1.89
1.89
0
-1
0.0
12232.56486111111
0.0
0.0
0.0
0.0
36697.69458333333
0.0
0.0
24465.12972222222
0.0
0.0
266.1725
0.67
0.67
0
-1
40706.18899999999
170692.5191666667
174113.04125
40706.18899999999
27757.740833333333
174113.04125
34415.06933333333
449904.7473333333
40706.18899999999
156537.38041666668
184847.65791666665
174113.04125
192.1381
0.75
0.75
0
-1
DEET
CCN(CC)C(=O)C1=CC(C)=CC=C1
"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3"
0.0
1263.5877777777778
0.0
0.0
0.0
0.0
3790.763333333334
0.0
0.0
0.0
2527.1755555555555
0.0
324.326
5.06
5.06
0
-1
0.0
92043.68945277778
89523.18075
0.0
57176.772416666674
89523.18075
23034.86865
195919.4272916667
0.0
92962.6591388889
91124.71976666666
89523.18075
693.4463
8.38
8.38
0
-1
0.0
98315.12759722222
115706.47675
0.0
89853.66958333335
115706.47675
35211.575125
169880.13808333335
0.0
98288.3329722222
98341.92222222225
115706.47675
805.5885
9.95
9.95
0
-1
0.0
224966.1679027778
246169.675
0.0
106386.17483333334
246169.675
86674.58554166666
481837.74333333335
0.0
223959.8343055556
225972.5015
246169.675
613.4799
9.53
9.53
0
-1
0.0
32333.778433333333
33487.36962500001
0.0
49764.18254166667
33487.36962500001
33776.15391666667
13460.998841666667
0.0
38868.35408333333
25799.20278333333
33487.36962500001
553.2773
1.22
1.22
0
-1
0.0
19068.768375
14138.828
0.0
30003.807374999997
14138.828
27202.49775
0.0
0.0
17387.84302777778
20749.69372222222
14138.828
631.2526
1.7
1.7
0
-1
0.0
693162.5738888889
716554.89375
0.0
689371.6579166667
716554.89375
664355.0641666666
725760.9995833334
0.0
687919.9383333332
698405.2094444444
716554.89375
599.4279
7.08
7.08
0
-1
0.0
596066.035986111
649354.36875
0.0
479290.1354166667
649354.36875
279059.550875
1029848.4216666664
0.0
560853.231138889
631278.8408333333
649354.36875
430.3802
8.63
8.63
0
-1
0.0
14738.265625
958.791325
0.0
29343.603125000005
958.791325
14871.19375
0.0
0.0
0.0
29476.53125
958.791325
297.196
0.91
0.91
0
-1
0.0
62703.01710694443
47671.324875000006
0.0
72207.44272083334
47671.324875000006
25729.92657916667
90171.68202083332
0.0
88211.52402777778
37194.51018611111
47671.324875000006
583.4144
1.49
1.49
0
-1
0.0
273791.8904305555
274178.56625
0.0
420205.6691666666
274178.56625
397129.86875
4040.133375
0.0
189297.6535
358286.1273611111
274178.56625
813.5674
10.72
10.72
0
-1
Pyropheophytin a
nan
nan
198587.9033333333
173854.81894444447
124877.93675
198587.9033333333
177248.99500000002
124877.93675
158193.32033333334
186122.1415
198587.9033333333
166694.20358333332
181015.43430555557
124877.93675
455.3129
8.22
8.22
0
-1
226429.67183333333
305937.69625
328522.115
226429.67183333333
278024.76208333333
328522.115
294879.97041666665
344908.35625
226429.67183333333
321027.0525
290848.34
328522.115
113.1073
0.64
0.64
0
-1
0.0
24909.80313888889
17532.209125
0.0
15109.756833333333
17532.209125
56838.32258333333
2781.33
0.0
18105.25052777778
31714.35575
17532.209125
754.6918
10.92
10.92
0
-1
0.0
16469.31113888889
10187.5667375
0.0
10913.9810125
10187.5667375
7841.792779166666
30652.159625
0.0
20455.997333333333
12482.624944444444
10187.5667375
298.3103
4.49
4.49
0
-1
18355.08783333333
155281.22022222224
173651.28875
18355.08783333333
145566.56375
173651.28875
149531.83854166666
170745.258375
18355.08783333333
160340.52961111107
150221.91083333333
173651.28875
488.3003
0.77
0.77
0
-1
17952.832899999998
255951.05233333333
238093.06425
17952.832899999998
483320.4479166667
238093.06425
257569.38154166663
26963.32754166667
17952.832899999998
178043.34458333335
333858.76008333336
238093.06425
235.1691
0.68
0.68
0
-1
0.0
33170.61340277778
0.0
0.0
0.0
0.0
99511.84020833332
0.0
0.0
65538.89444444445
802.3323611111111
0.0
376.3183
2.11
2.11
0
-1
-14.016
-14
0.993
0
1072
1067
9
Cosine
0.993
-110.161
-110
0.9937
0
1072
1794
9
Cosine
0.9937
-18.011
-18
0.7005
0
1122
1171
62
Cosine
0.7005
-18.011
-18
0.7525
0
1122
1123
62
Cosine
0.7525
0.0
0
0.966
0
1122
1183
62
Cosine
0.966
-18.008
-18
0.7374
0
1222
1221
8
Cosine
0.7374
-194.164
-194
0.7608
0
1222
738
8
Cosine
0.7608
-194.164
-194
0.7542
0
1222
636
8
Cosine
0.7542
31.993
31
0.7776
0
1222
813
8
Cosine
0.7776
1.005
1
0.7877
0
1222
1223
8
Cosine
0.7877
1.005
1
0.7703
0
1222
1367
8
Cosine
0.7703
-2.016
-2
0.7513
0
1335
738
8
Cosine
0.7513
-2.016
-2
0.7998
0
1335
636
8
Cosine
0.7998
0.0
0
0.7758
0
1335
1352
8
Cosine
0.7758
15.995
15
0.7413
0
1335
639
8
Cosine
0.7413
-66.047
-66
0.8262
0
1335
1159
8
Cosine
0.8262
-26.016
-26
0.7929
0
1335
1323
8
Cosine
0.7929
44.026
44
0.8886
0
2139
2328
4
Cosine
0.8886
-63.068
-63
0.8739
0
2139
2128
4
Cosine
0.8739
-28.031
-28
0.8904
0
2139
2138
4
Cosine
0.8904
-104.062
-104
0.8956
0
462
686
31
Cosine
0.8956
14.018
14
0.7859
0
1948
1848
58
Cosine
0.7859
0.0
0
0.959
0
1948
1845
58
Cosine
0.959
-45.058
-45
0.8782
0
1948
1872
58
Cosine
0.8782
-45.058
-45
0.8696
0
1948
1841
58
Cosine
0.8696
-28.031
-28
0.8905
0
1948
1843
58
Cosine
0.8905
0.0
0
0.9904
0
1948
1866
58
Cosine
0.9904
0.0
0
0.9846
0
1948
1921
58
Cosine
0.9846
-45.058
-45
0.8506
0
1948
1946
58
Cosine
0.8506
18.011
18
0.8393
0
895
1204
4
Cosine
0.8393
-17.027
-17
0.8784
0
895
883
4
Cosine
0.8784
-0.0
0
0.8564
0
895
635
4
Cosine
0.8564
0.0
0
0.857
0
895
445
4
Cosine
0.857
-28.031
-28
0.8691
0
895
653
4
Cosine
0.8691
-28.031
-28
0.8797
0
895
1079
4
Cosine
0.8797
0.0
0
0.0
0
895
896
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98194
3.0
162.053
162
0.902
0
1767
1647
1
Cosine
0.902
-40.032
-40
0.8576
0
1767
1859
1
Cosine
0.8576
13.98
13
0.9059
0
1767
1591
1
Cosine
0.9059
63.963
63
0.8766
0
1767
1537
1
Cosine
0.8766
162.052
162
0.922
0
1767
1904
1
Cosine
0.922
0.0
0
0.0
0
1767
1765
7
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95589
2.0
-28.031
-28
0.8387
0
1079
635
4
Cosine
0.8387
-2.016
-2
0.9095
0
1524
1602
1
Cosine
0.9095
21.984
21
0.8449
0
1524
1740
1
Cosine
0.8449
-4.031
-4
0.8975
0
1524
1757
1
Cosine
0.8975
0.0
0
0.915
0
1046
1319
4
Cosine
0.915
-237.162
-237
0.8882
0
1046
1605
4
Cosine
0.8882
34.005
34
0.8542
0
1046
620
4
Cosine
0.8542
-0.0
0
0.8976
0
1046
860
4
Cosine
0.8976
0.0
0
0.9414
0
1046
1288
4
Cosine
0.9414
-0.0
0
0.9286
0
1046
1330
4
Cosine
0.9286
-2.016
-2
0.8224
0
2285
2242
51
Cosine
0.8224
-15.995
-15
0.8295
0
991
1041
4
Cosine
0.8295
56.063
56
0.8648
0
991
1095
4
Cosine
0.8648
-17.027
-17
0.896
0
991
1385
4
Cosine
0.896
0.0
0
0.8953
0
991
1386
4
Cosine
0.8953
17.027
17
0.8334
0
991
1391
4
Cosine
0.8334
0.0
0
0.9095
0
991
1413
4
Cosine
0.9095
-56.063
-56
0.8043
0
404
232
19
Cosine
0.8043
-42.047
-42
0.8836
0
404
632
19
Cosine
0.8836
-28.031
-28
0.7867
0
404
291
19
Cosine
0.7867
-15.019
-15
0.8125
0
404
461
19
Cosine
0.8125
-14.016
-14
0.9059
0
404
495
19
Cosine
0.9059
-0.927
0
0.7928
0
404
503
19
Cosine
0.7928
-13.979
-13
0.8776
0
404
535
19
Cosine
0.8776
-42.047
-42
0.8981
0
404
700
19
Cosine
0.8981
-56.062
-56
0.9051
0
404
814
19
Cosine
0.9051
-0.984
0
0.8138
0
404
949
19
Cosine
0.8138
0.0
0
0.0
0
404
410
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98173
2.0
-238.193
-238
0.8512
0
883
1605
4
Cosine
0.8512
0.984
0
0.8712
0
883
1204
4
Cosine
0.8712
1.032
1
0.8658
0
883
860
4
Cosine
0.8658
-181.095
-181
0.8585
0
883
1210
4
Cosine
0.8585
0.984
0
0.9247
0
883
1212
4
Cosine
0.9247
-28.031
-28
0.8321
0
1511
1413
4
Cosine
0.8321
18.01
18
0.7252
0
248
247
48
Cosine
0.7252
15.995
15
0.846
0
74
49
49
Cosine
0.846
272.069
272
0.7502
0
74
35
49
Cosine
0.7502
31.988
31
0.7776
0
74
47
49
Cosine
0.7776
22.972
22
0.7687
0
1869
1735
20
Cosine
0.7687
20.026
20
0.8359
0
1869
1521
20
Cosine
0.8359
21.969
21
0.8356
0
1869
1666
20
Cosine
0.8356
21.969
21
0.8091
0
1869
1733
20
Cosine
0.8091
2.016
2
0.8173
0
1869
1773
20
Cosine
0.8173
-7.99
-7
0.8445
0
1869
1891
20
Cosine
0.8445
-0.0
0
0.9564
0
1869
1907
20
Cosine
0.9564
13.979
13
0.8921
0
1869
2077
20
Cosine
0.8921
0.0
0
0.0
0
1869
1870
13
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98188
2.0
44.026
44
0.9142
0
631
610
19
Cosine
0.9142
-28.031
-28
0.9397
0
631
917
19
Cosine
0.9397
15.995
15
0.7231
0
631
932
19
Cosine
0.7231
-12.036
-12
0.7256
0
631
1146
19
Cosine
0.7256
88.052
88
0.8592
0
631
604
19
Cosine
0.8592
33.021
33
0.7272
0
631
933
19
Cosine
0.7272
0.0
0
0.9541
0
1194
1117
28
Cosine
0.9541
-385.319
-385
0.9102
0
1194
1135
28
Cosine
0.9102
-385.319
-385
0.936
0
1194
1179
28
Cosine
0.936
0.06
0
0.8503
0
247
258
48
Cosine
0.8503
-18.011
-18
0.9188
0
213
212
16
Cosine
0.9188
-14.016
-14
0.8879
0
213
221
16
Cosine
0.8879
-71.082
-71
0.7074
0
461
232
19
Cosine
0.7074
-27.028
-27
0.7751
0
461
632
19
Cosine
0.7751
-14.092
-14
0.7122
0
461
330
19
Cosine
0.7122
1.003
1
0.7788
0
461
495
19
Cosine
0.7788
-41.043
-41
0.7942
0
461
814
19
Cosine
0.7942
1.04
1
0.7405
0
461
535
19
Cosine
0.7405
-27.028
-27
0.7847
0
461
700
19
Cosine
0.7847
14.092
14
0.8674
0
461
503
19
Cosine
0.8674
-1.003
-1
0.7911
0
306
300
2
Cosine
0.7911
24.0
24
0.8558
0
1607
1750
1
Cosine
0.8558
-2.016
-2
0.8476
0
1607
1760
1
Cosine
0.8476
-16.031
-16
0.8908
0
1607
1852
1
Cosine
0.8908
-2.016
-2
0.9021
0
1607
1520
1
Cosine
0.9021
37.053
37
0.8997
0
2065
1974
4
Cosine
0.8997
2.016
2
0.9168
0
2065
1975
4
Cosine
0.9168
35.04
35
0.9044
0
2065
2054
4
Cosine
0.9044
63.068
63
0.847
0
2065
2056
4
Cosine
0.847
-14.015
-14
0.8916
0
2065
2128
4
Cosine
0.8916
-19.042
-19
0.9165
0
2065
2301
4
Cosine
0.9165
7.99
7
0.7372
0
730
734
79
Cosine
0.7372
35.985
35
0.7025
0
730
1017
79
Cosine
0.7025
21.969
21
0.7314
0
730
1086
79
Cosine
0.7314
-20.062
-20
0.8471
0
1442
1771
7
Cosine
0.8471
5.953
5
0.872
0
1442
1747
7
Cosine
0.872
184.038
184
0.7502
0
1442
1705
7
Cosine
0.7502
-4.031
-4
0.8306
0
1442
1551
7
Cosine
0.8306
-6.047
-6
0.8676
0
1442
1654
7
Cosine
0.8676
-2.016
-2
0.7965
0
1442
1470
7
Cosine
0.7965
21.985
21
0.7497
0
1442
1585
7
Cosine
0.7497
19.969
19
0.8323
0
1442
1638
7
Cosine
0.8323
-8.062
-8
0.8549
0
1442
1825
7
Cosine
0.8549
340.261
340
0.9014
0
1134
1116
16
Cosine
0.9014
-205.204
-205
0.8281
0
1134
1133
16
Cosine
0.8281
205.204
205
0.8264
0
1134
1186
16
Cosine
0.8264
180.099
180
0.8426
0
2288
2333
22
Cosine
0.8426
-18.047
-18
0.9203
0
2288
2154
22
Cosine
0.9203
-16.031
-16
0.9438
0
2288
2198
22
Cosine
0.9438
-199.141
-199
0.885
0
2288
2211
22
Cosine
0.885
-475.35
-475
0.8585
0
2288
2258
22
Cosine
0.8585
-14.015
-14
0.9029
0
2288
2261
22
Cosine
0.9029
-40.031
-40
0.9278
0
2288
2265
22
Cosine
0.9278
0.0
0
0.9478
0
1288
1319
4
Cosine
0.9478
-237.162
-237
0.8844
0
1288
1605
4
Cosine
0.8844
-80.099
-80
0.882
0
1288
365
4
Cosine
0.882
-0.0
0
0.8969
0
1288
1330
4
Cosine
0.8969
-0.0
0
0.9282
0
1288
860
4
Cosine
0.9282
15.011
15
0.9026
0
1288
1391
4
Cosine
0.9026
44.973
44
0.8608
0
1288
1056
4
Cosine
0.8608
14.982
14
0.7053
0
1891
1735
20
Cosine
0.7053
-5.975
-5
0.8121
0
1891
1773
20
Cosine
0.8121
13.979
13
0.8229
0
1891
1733
20
Cosine
0.8229
21.969
21
0.8491
0
1891
2077
20
Cosine
0.8491
-226.111
-226
0.7203
0
1891
1378
20
Cosine
0.7203
12.036
12
0.8076
0
1891
1521
20
Cosine
0.8076
13.979
13
0.8804
0
1891
1666
20
Cosine
0.8804
7.99
7
0.8102
0
1891
1907
20
Cosine
0.8102
24.0
24
0.8499
0
1709
1578
1
Cosine
0.8499
-2.016
-2
0.8611
0
1709
1821
1
Cosine
0.8611
119.011
119
0.9168
0
1709
1552
1
Cosine
0.9168
136.037
136
0.9235
0
1709
1553
1
Cosine
0.9235
-26.016
-26
0.9031
0
1709
1612
1
Cosine
0.9031
21.984
21
0.8854
0
1400
1553
1
Cosine
0.8854
0.0
0
0.8992
0
1168
1093
12
Cosine
0.8992
-2.016
-2
0.7742
0
1168
1265
12
Cosine
0.7742
-26.016
-26
0.7876
0
1168
1055
12
Cosine
0.7876
0.0
0
0.9378
0
1168
1143
12
Cosine
0.9378
-2.016
-2
0.8098
0
1168
1240
12
Cosine
0.8098
-56.062
-56
0.8539
0
2062
2208
24
Cosine
0.8539
0.0
0
0.9776
0
2062
1786
24
Cosine
0.9776
-220.219
-220
0.979
0
2062
1149
24
Cosine
0.979
-28.031
-28
0.9681
0
2062
2132
24
Cosine
0.9681
164.068
164
0.8866
0
2198
2333
22
Cosine
0.8866
-2.016
-2
0.934
0
2198
2154
22
Cosine
0.934
183.11
183
0.898
0
2198
2211
22
Cosine
0.898
-2.016
-2
0.8941
0
2198
2261
22
Cosine
0.8941
24.0
24
0.9568
0
2198
2265
22
Cosine
0.9568
1.003
1
0.8664
0
1671
1680
87
Cosine
0.8664
13.976
13
0.7605
0
1671
1892
87
Cosine
0.7605
-0.0
0
0.9648
0
1346
1423
11
Cosine
0.9648
-0.0
0
0.9568
0
1346
1426
11
Cosine
0.9568
14.016
14
0.8205
0
1346
1456
11
Cosine
0.8205
-4.031
-4
0.9089
0
2173
2242
51
Cosine
0.9089
-2.015
-2
0.888
0
2173
2190
51
Cosine
0.888
18.01
18
0.7755
0
2173
1980
51
Cosine
0.7755
0.0
0
0.0
0
2173
2176
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95525
2.0
14.016
14
0.8109
0
1456
1423
11
Cosine
0.8109
14.016
14
0.7998
0
1456
1426
11
Cosine
0.7998
-2.016
-2
0.7777
0
2001
1884
7
Cosine
0.7777
21.984
21
0.777
0
2001
1825
7
Cosine
0.777
9.948
9
0.7255
0
2001
1342
7
Cosine
0.7255
-4.031
-4
0.7821
0
2001
1775
7
Cosine
0.7821
-25.068
-25
0.8094
0
1742
2232
5
Cosine
0.8094
45.059
45
0.8817
0
583
796
14
Cosine
0.8817
0.001
0
0.9508
0
583
799
14
Cosine
0.9508
27.974
27
0.9738
0
583
807
14
Cosine
0.9738
28.032
28
0.9253
0
583
798
14
Cosine
0.9253
-28.032
-28
0.9941
0
583
582
14
Cosine
0.9941
15.994
15
0.8825
0
47
49
49
Cosine
0.8825
15.995
15
0.7978
0
47
40
49
Cosine
0.7978
0.0
0
0.0
0
47
38
-1
MS1 annotation
[M+NH4]+ [2M+2H]+2 dm/z=17.0276
2.0
23.999
23
0.9586
0
2289
2248
1
Cosine
0.9586
-238.229
-238
0.919
0
2289
1661
1
Cosine
0.919
19.969
19
0.9547
0
2289
2176
1
Cosine
0.9547
22.988
22
0.9209
0
2289
2191
1
Cosine
0.9209
21.984
21
0.9056
0
2289
2192
1
Cosine
0.9056
26.015
26
0.9119
0
2289
2284
1
Cosine
0.9119
-40.031
-40
0.9045
0
2289
2309
1
Cosine
0.9045
-2.015
-2
0.9128
0
2289
2312
1
Cosine
0.9128
0.0
0
0.0
0
2289
2290
22
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95504
2.0
-1.003
-1
0.794
0
2044
2041
77
Cosine
0.794
18.01
18
0.8428
0
986
1204
4
Cosine
0.8428
0.0
0
0.8656
0
986
445
4
Cosine
0.8656
-18.01
-18
0.8761
0
986
718
4
Cosine
0.8761
0.0
0
0.9063
0
1110
1182
54
Cosine
0.9063
-0.039
0
0.936
0
1269
386
2
Cosine
0.936
-45.058
-45
0.9843
0
1269
1271
2
Cosine
0.9843
-0.101
0
0.7935
0
1269
997
2
Cosine
0.7935
-56.063
-56
0.7395
0
1269
1690
2
Cosine
0.7395
0.0
0
0.0
0
1269
1272
-1
MS1 annotation
[M+Na]+ [2M+2H]+2 dm/z=21.98195
2.0
50.0
50
0.7829
0
813
1221
8
Cosine
0.7829
-226.157
-226
0.7944
0
813
738
8
Cosine
0.7944
-226.157
-226
0.7391
0
813
636
8
Cosine
0.7391
32.998
32
0.7118
0
813
1223
8
Cosine
0.7118
-208.146
-208
0.7413
0
813
639
8
Cosine
0.7413
31.993
31
0.7381
0
813
1206
8
Cosine
0.7381
32.998
32
0.7708
0
813
1367
8
Cosine
0.7708
-45.059
-45
0.8526
0
799
796
14
Cosine
0.8526
-28.031
-28
0.9374
0
799
582
14
Cosine
0.9374
-28.031
-28
0.8919
0
799
798
14
Cosine
0.8919
27.974
27
0.9192
0
799
807
14
Cosine
0.9192
-0.013
0
0.7854
0
394
322
124
Cosine
0.7854
28.018
28
0.8267
0
394
333
124
Cosine
0.8267
-17.04
-17
0.7211
0
394
344
124
Cosine
0.7211
-116.05
-116
0.7087
0
394
784
124
Cosine
0.7087
36.951
36
0.7081
0
2077
1735
20
Cosine
0.7081
15.995
15
0.8524
0
2077
1773
20
Cosine
0.8524
35.949
35
0.7392
0
2077
1733
20
Cosine
0.7392
313.972
313
0.8267
0
2077
964
20
Cosine
0.8267
34.006
34
0.8529
0
2077
1521
20
Cosine
0.8529
35.949
35
0.758
0
2077
1666
20
Cosine
0.758
13.979
13
0.8806
0
2077
1907
20
Cosine
0.8806
0.0
0
0.0
0
2077
2075
13
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98193
2.0
-276.281
-276
0.8641
0
1149
2208
24
Cosine
0.8641
-220.219
-220
0.9803
0
1149
1786
24
Cosine
0.9803
-248.25
-248
0.984
0
1149
2132
24
Cosine
0.984
-14.016
-14
0.8262
0
477
429
19
Cosine
0.8262
-30.995
-30
0.8849
0
477
949
19
Cosine
0.8849
0.0
0
0.9366
0
1091
1316
4
Cosine
0.9366
-0.0
0
0.993
0
1091
365
4
Cosine
0.993
-14.016
-14
0.9373
0
1091
812
4
Cosine
0.9373
80.099
80
0.883
0
1091
860
4
Cosine
0.883
98.109
98
0.8808
0
1091
1041
4
Cosine
0.8808
0.0
0
0.9278
0
1091
1156
4
Cosine
0.9278
0.0
0
0.91
0
1091
1268
4
Cosine
0.91
-80.099
-80
0.8892
0
1091
1319
4
Cosine
0.8892
-28.031
-28
0.9984
0
1655
1793
29
Cosine
0.9984
21.984
21
0.9923
0
1655
1897
29
Cosine
0.9923
-40.032
-40
0.9821
0
1655
1779
29
Cosine
0.9821
-4.031
-4
0.9945
0
1655
1900
29
Cosine
0.9945
26.016
26
0.9892
0
1655
1650
29
Cosine
0.9892
-2.016
-2
0.9962
0
1655
1783
29
Cosine
0.9962
49.983
49
0.9211
0
1731
1835
1
Cosine
0.9211
226.015
226
0.8914
0
1731
2068
1
Cosine
0.8914
-464.244
-464
0.8479
0
1731
1150
1
Cosine
0.8479
-238.229
-238
0.8565
0
1731
739
1
Cosine
0.8565
-98.091
-98
0.8813
0
1731
1881
1
Cosine
0.8813
0.0
0
0.0
0
1731
1728
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95537
2.0
224.108
224
0.701
0
193
165
35
Cosine
0.701
15.995
15
0.8514
0
193
189
35
Cosine
0.8514
-1.003
-1
0.9004
0
193
195
35
Cosine
0.9004
-27.047
-27
0.8699
0
619
425
4
Cosine
0.8699
-27.107
-27
0.9044
0
619
554
4
Cosine
0.9044
-73.02
-73
0.9141
0
2182
2221
3
Cosine
0.9141
-296.076
-296
0.9436
0
2182
2294
3
Cosine
0.9436
-148.038
-148
0.9479
0
2182
2244
3
Cosine
0.9479
-222.057
-222
0.9617
0
2182
2275
3
Cosine
0.9617
-74.019
-74
0.9646
0
2182
2223
3
Cosine
0.9646
-75.018
-75
0.8977
0
2182
2123
3
Cosine
0.8977
-0.999
0
0.9111
0
2182
2180
3
Cosine
0.9111
15.974
15
0.7411
0
1106
1135
28
Cosine
0.7411
15.974
15
0.7079
0
1106
1179
28
Cosine
0.7079
0.0
0
0.8899
0
1106
1178
28
Cosine
0.8899
15.995
15
0.7814
0
1329
603
8
Cosine
0.7814
24.0
24
0.7613
0
1329
636
8
Cosine
0.7613
42.011
42
0.7544
0
1329
639
8
Cosine
0.7544
24.0
24
0.7758
0
1329
738
8
Cosine
0.7758
-40.031
-40
0.765
0
1329
1176
8
Cosine
0.765
200.157
200
0.8156
0
1329
1221
8
Cosine
0.8156
0.0
0
0.7138
0
1329
1323
8
Cosine
0.7138
-26.016
-26
0.7839
0
1329
1352
8
Cosine
0.7839
-56.063
-56
0.8321
0
2163
2009
43
Cosine
0.8321
-42.047
-42
0.7939
0
2163
2066
43
Cosine
0.7939
-28.031
-28
0.8632
0
2163
2098
43
Cosine
0.8632
-14.016
-14
0.8629
0
2163
2117
43
Cosine
0.8629
-34.005
-34
0.9863
0
1130
893
9
Cosine
0.9863
115.016
115
0.9981
0
1130
1067
9
Cosine
0.9981
-0.0
0
0.9978
0
1130
1191
9
Cosine
0.9978
-68.062
-68
0.9373
0
1973
2112
4
Cosine
0.9373
-125.121
-125
0.8525
0
1973
1668
4
Cosine
0.8525
-143.131
-143
0.8374
0
1973
1562
4
Cosine
0.8374
-108.094
-108
0.869
0
1973
1652
4
Cosine
0.869
84.057
84
0.9089
0
1973
1737
4
Cosine
0.9089
-68.063
-68
0.9406
0
1973
1754
4
Cosine
0.9406
84.057
84
0.9016
0
1973
1829
4
Cosine
0.9016
-15.995
-15
0.9205
0
1973
2050
4
Cosine
0.9205
0.0
0
0.8373
0
1029
1147
92
Cosine
0.8373
-41.035
-41
0.8294
0
1053
912
29
Cosine
0.8294
13.003
13
0.8345
0
1053
1100
29
Cosine
0.8345
-15.019
-15
0.8316
0
1053
934
29
Cosine
0.8316
1.003
1
0.8678
0
1053
1054
29
Cosine
0.8678
64.031
64
0.8492
0
1176
738
8
Cosine
0.8492
64.031
64
0.8009
0
1176
636
8
Cosine
0.8009
-66.047
-66
0.8588
0
1176
1352
8
Cosine
0.8588
56.026
56
0.7434
0
1176
603
8
Cosine
0.7434
82.042
82
0.767
0
1176
639
8
Cosine
0.767
274.193
274
0.7648
0
1176
1098
8
Cosine
0.7648
0.0
0
0.7342
0
1176
1159
8
Cosine
0.7342
162.053
162
0.8524
0
2333
2154
22
Cosine
0.8524
-19.042
-19
0.8649
0
2333
2211
22
Cosine
0.8649
166.084
166
0.8252
0
2333
2261
22
Cosine
0.8252
140.068
140
0.8612
0
2333
2265
22
Cosine
0.8612
45.058
45
0.8713
0
1872
1845
58
Cosine
0.8713
0.0
0
0.974
0
1872
1841
58
Cosine
0.974
17.027
17
0.9622
0
1872
1843
58
Cosine
0.9622
45.058
45
0.8742
0
1872
1866
58
Cosine
0.8742
-45.058
-45
0.8609
0
1872
1921
58
Cosine
0.8609
0.0
0
0.9582
0
1872
1946
58
Cosine
0.9582
0.036
0
0.8435
0
1633
1482
2
Cosine
0.8435
-14.016
-14
0.775
0
1633
1610
2
Cosine
0.775
14.016
14
0.866
0
1633
1658
2
Cosine
0.866
14.016
14
0.9302
0
1073
1067
9
Cosine
0.9302
115.016
115
0.9752
0
1073
1115
9
Cosine
0.9752
-27.028
-27
0.9702
0
2030
1934
69
Cosine
0.9702
-57.066
-57
0.7342
0
2071
2210
21
Cosine
0.7342
0.177
0
0.7455
0
2071
2106
21
Cosine
0.7455
-112.125
-112
0.7861
0
2071
2303
21
Cosine
0.7861
15.995
15
0.9217
0
103
118
49
Cosine
0.9217
31.99
31
0.7316
0
103
83
49
Cosine
0.7316
15.995
15
0.8421
0
103
99
49
Cosine
0.8421
-73.018
-73
0.9158
0
2278
2243
3
Cosine
0.9158
-149.038
-149
0.91
0
2278
2308
3
Cosine
0.91
-444.114
-444
0.9338
0
2278
2019
3
Cosine
0.9338
-370.094
-370
0.9342
0
2278
2091
3
Cosine
0.9342
-296.076
-296
0.967
0
2278
2131
3
Cosine
0.967
-222.057
-222
0.9826
0
2278
2179
3
Cosine
0.9826
-74.019
-74
0.9939
0
2278
2245
3
Cosine
0.9939
-74.019
-74
0.9923
0
2278
2293
3
Cosine
0.9923
-75.02
-75
0.9073
0
2278
2295
3
Cosine
0.9073
-148.038
-148
0.9365
0
2278
2306
3
Cosine
0.9365
-98.071
-98
0.733
0
386
242
2
Cosine
0.733
-98.094
-98
0.7728
0
386
281
2
Cosine
0.7728
-98.034
-98
0.769
0
386
342
2
Cosine
0.769
112.014
112
0.8683
0
386
562
2
Cosine
0.8683
0.021
0
0.9278
0
386
824
2
Cosine
0.9278
0.062
0
0.7388
0
386
997
2
Cosine
0.7388
-45.097
-45
0.9303
0
386
1271
2
Cosine
0.9303
-2.015
-2
0.8968
0
2192
2248
1
Cosine
0.8968
-4.03
-4
0.8876
0
2192
2284
1
Cosine
0.8876
19.969
19
0.8666
0
2192
2312
1
Cosine
0.8666
-2.015
-2
0.9412
0
2192
2176
1
Cosine
0.9412
-180.248
-180
0.9103
0
2192
1450
1
Cosine
0.9103
-260.214
-260
0.9066
0
2192
1661
1
Cosine
0.9066
-258.198
-258
0.8697
0
2192
1787
1
Cosine
0.8697
1.004
1
0.9235
0
2192
2191
1
Cosine
0.9235
-18.047
-18
0.8503
0
2192
2309
1
Cosine
0.8503
0.0
0
0.0
0
2192
2193
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92945
3.0
-2.016
-2
0.9076
0
1600
1537
1
Cosine
0.9076
49.983
49
0.9318
0
1600
1719
1
Cosine
0.9318
-2.015
-2
0.9156
0
1600
1753
1
Cosine
0.9156
-98.091
-98
0.9011
0
1600
1774
1
Cosine
0.9011
226.015
226
0.8848
0
1600
1986
1
Cosine
0.8848
-2.016
-2
0.8912
0
1784
1901
10
Cosine
0.8912
0.0
0
0.0
0
1784
1783
29
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98175
2.0
-184.162
-184
0.7519
0
1221
603
8
Cosine
0.7519
-158.146
-158
0.8182
0
1221
639
8
Cosine
0.8182
34.005
34
0.7968
0
1221
1098
8
Cosine
0.7968
34.005
34
0.7581
0
1221
1202
8
Cosine
0.7581
18.008
18
0.7599
0
1221
1206
8
Cosine
0.7599
174.141
174
0.7437
0
1221
1352
8
Cosine
0.7437
-17.003
-17
0.7725
0
1221
1367
8
Cosine
0.7725
-2.016
-2
0.7851
0
399
345
40
Cosine
0.7851
15.995
15
0.7739
0
399
236
40
Cosine
0.7739
0.0
0
0.0
0
399
397
-1
MS1 annotation
[M+NH4]+ [M+H-H2O]+ dm/z=35.03685
2.0
21.984
21
0.8491
0
1884
1654
7
Cosine
0.8491
-6.047
-6
0.7083
0
1884
1585
7
Cosine
0.7083
-4.031
-4
0.8524
0
1884
1638
7
Cosine
0.8524
-2.016
-2
0.8563
0
1884
1775
7
Cosine
0.8563
0.0
0
0.0
0
1884
1886
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95532
2.0
-2.016
-2
0.9
0
1719
1591
1
Cosine
0.9
-148.074
-148
0.9438
0
1719
1774
1
Cosine
0.9438
176.032
176
0.9192
0
1719
1986
1
Cosine
0.9192
-18.01
-18
0.9134
0
938
937
9
Cosine
0.9134
-45.058
-45
0.8707
0
938
940
9
Cosine
0.8707
-14.016
-14
0.9678
0
938
827
9
Cosine
0.9678
18.01
18
0.8795
0
938
1273
9
Cosine
0.8795
-264.245
-264
0.8539
0
1986
2330
1
Cosine
0.8539
-2.016
-2
0.8857
0
1986
2069
1
Cosine
0.8857
324.106
324
0.9134
0
1986
1774
1
Cosine
0.9134
-2.016
-2
0.9005
0
1986
1904
1
Cosine
0.9005
-4.031
-4
0.847
0
1986
2136
1
Cosine
0.847
0.0
0
0.0
0
1986
1987
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95525
2.0
0.0
0
0.8733
0
1113
221
16
Cosine
0.8733
-18.011
-18
0.8591
0
1113
237
16
Cosine
0.8591
18.011
18
0.812
0
1113
1133
16
Cosine
0.812
0.0
0
0.9236
0
1113
1177
16
Cosine
0.9236
-4.031
-4
0.856
0
2261
2154
22
Cosine
0.856
26.016
26
0.8459
0
2261
2265
22
Cosine
0.8459
-185.126
-185
0.8371
0
2261
2211
22
Cosine
0.8371
-28.031
-28
0.8337
0
1623
1818
122
Cosine
0.8337
-56.063
-56
0.8423
0
1623
1954
122
Cosine
0.8423
24.0
24
0.9777
0
727
912
29
Cosine
0.9777
-4.031
-4
0.9868
0
727
528
29
Cosine
0.9868
-4.031
-4
0.991
0
727
1100
29
Cosine
0.991
-252.209
-252
0.8302
0
727
1349
29
Cosine
0.8302
-2.016
-2
0.986
0
727
578
29
Cosine
0.986
-2.016
-2
0.9858
0
727
934
29
Cosine
0.9858
9.985
9
0.9864
0
727
1022
29
Cosine
0.9864
-16.031
-16
0.8832
0
727
1054
29
Cosine
0.8832
-32.062
-32
0.982
0
727
1277
29
Cosine
0.982
-14.016
-14
0.9018
0
1320
1287
23
Cosine
0.9018
-8.042
-8
0.8838
0
1320
393
23
Cosine
0.8838
-8.005
-8
0.855
0
738
603
8
Cosine
0.855
0.0
0
0.8587
0
738
636
8
Cosine
0.8587
18.01
18
0.8805
0
738
639
8
Cosine
0.8805
-210.162
-210
0.8329
0
738
1098
8
Cosine
0.8329
-2.016
-2
0.8993
0
738
1352
8
Cosine
0.8993
-26.016
-26
0.9352
0
1647
1657
1
Cosine
0.9352
-98.091
-98
0.9281
0
1647
1537
1
Cosine
0.9281
-2.015
-2
0.8856
0
1647
1584
1
Cosine
0.8856
-148.074
-148
0.9285
0
1647
1591
1
Cosine
0.9285
-40.031
-40
0.9192
0
1647
1772
1
Cosine
0.9192
-2.016
-2
0.9222
0
1647
1774
1
Cosine
0.9222
-28.031
-28
0.9725
0
1647
1826
1
Cosine
0.9725
-4.031
-4
0.8546
0
1647
1886
1
Cosine
0.8546
324.106
324
0.9384
0
1647
1904
1
Cosine
0.9384
0.0
0
0.0
0
1647
1638
7
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95522
2.0
0.0
0
0.786
0
596
2005
27
Cosine
0.786
0.0
0
0.0
0
596
591
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.9819
3.0
-296.076
-296
0.941
0
2019
2224
3
Cosine
0.941
-148.038
-148
0.9345
0
2019
2131
3
Cosine
0.9345
-222.056
-222
0.8895
0
2019
1642
3
Cosine
0.8895
-370.094
-370
0.9262
0
2019
2245
3
Cosine
0.9262
-74.019
-74
0.9354
0
2019
2091
3
Cosine
0.9354
-518.132
-518
0.9307
0
2019
2293
3
Cosine
0.9307
-222.057
-222
0.9638
0
2019
2179
3
Cosine
0.9638
15.995
15
0.9354
0
115
122
35
Cosine
0.9354
-15.995
-15
0.9533
0
115
120
35
Cosine
0.9533
-31.99
-31
0.8085
0
115
174
35
Cosine
0.8085
-222.056
-222
0.9636
0
2091
2224
3
Cosine
0.9636
-74.018
-74
0.8941
0
2091
2131
3
Cosine
0.8941
-296.075
-296
0.9536
0
2091
2245
3
Cosine
0.9536
-222.057
-222
0.9336
0
2091
1823
3
Cosine
0.9336
-148.038
-148
0.8835
0
2091
1923
3
Cosine
0.8835
-148.037
-148
0.9542
0
2091
2179
3
Cosine
0.9542
-444.113
-444
0.9348
0
2091
2293
3
Cosine
0.9348
-1.003
-1
0.7329
0
2338
2339
61
Cosine
0.7329
-28.031
-28
0.9741
0
1954
1818
122
Cosine
0.9741
0.0
0
0.0
0
1954
1953
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.9819
2.0
2.015
2
0.8857
0
880
898
111
Cosine
0.8857
-2.016
-2
0.921
0
1241
1092
105
Cosine
0.921
14.016
14
0.745
0
1227
937
9
Cosine
0.745
18.011
18
0.7131
0
1227
827
9
Cosine
0.7131
-14.016
-14
0.8546
0
1227
1273
9
Cosine
0.8546
18.011
18
0.81
0
290
255
16
Cosine
0.81
14.016
14
0.8576
0
290
1133
16
Cosine
0.8576
14.016
14
0.8488
0
290
1186
16
Cosine
0.8488
0.0
0
0.7267
0
1505
1694
33
Cosine
0.7267
0.0
0
0.7687
0
1505
1418
33
Cosine
0.7687
0.0
0
0.7875
0
1505
1490
33
Cosine
0.7875
-0.077
0
0.7801
0
433
457
18
Cosine
0.7801
-262.229
-262
0.9083
0
2069
2330
1
Cosine
0.9083
226.014
226
0.9092
0
2069
1753
1
Cosine
0.9092
324.106
324
0.9014
0
2069
1886
1
Cosine
0.9014
-4.031
-4
0.8531
0
2069
1904
1
Cosine
0.8531
-2.016
-2
0.911
0
2069
2136
1
Cosine
0.911
-26.016
-26
0.8197
0
1747
1771
7
Cosine
0.8197
7.969
7
0.7094
0
1747
1470
7
Cosine
0.7094
9.984
9
0.8605
0
1747
1551
7
Cosine
0.8605
-14.016
-14
0.8182
0
1747
1638
7
Cosine
0.8182
12.0
12
0.8927
0
1747
1654
7
Cosine
0.8927
-14.015
-14
0.8219
0
1747
1825
7
Cosine
0.8219
0.0
0
0.9172
0
2381
2378
55
Cosine
0.9172
0.0
0
0.8625
0
2381
2392
55
Cosine
0.8625
0.0
0
0.8762
0
2381
2379
55
Cosine
0.8762
0.0
0
0.9485
0
2381
2386
55
Cosine
0.9485
28.031
28
0.8459
0
158
148
66
Cosine
0.8459
-98.161
-98
0.8856
0
2073
1472
1
Cosine
0.8856
-260.214
-260
0.8853
0
2073
1534
1
Cosine
0.8853
-422.267
-422
0.871
0
2073
1661
1
Cosine
0.871
45.058
45
0.8948
0
1932
1933
69
Cosine
0.8948
18.011
18
0.94
0
237
221
16
Cosine
0.94
-14.016
-14
0.8065
0
237
212
16
Cosine
0.8065
-18.011
-18
0.8388
0
237
1177
16
Cosine
0.8388
-14.016
-14
0.9576
0
633
471
45
Cosine
0.9576
59.074
59
0.8705
0
633
419
45
Cosine
0.8705
0.0
0
0.0
0
633
634
-1
MS1 annotation
[M+Na]+ [M+H-H2O]+ dm/z=39.99257
2.0
-34.006
-34
0.9872
0
893
1191
9
Cosine
0.9872
17.027
17
0.867
0
1413
1385
4
Cosine
0.867
-126.141
-126
0.8345
0
1413
1049
4
Cosine
0.8345
-56.063
-56
0.8704
0
1413
1095
4
Cosine
0.8704
0.0
0
0.9276
0
1413
1386
4
Cosine
0.9276
-2.015
-2
0.8402
0
2242
2190
51
Cosine
0.8402
-40.031
-40
0.7346
0
1159
1323
8
Cosine
0.7346
-238.229
-238
0.8456
0
1835
832
1
Cosine
0.8456
-414.261
-414
0.8516
0
1835
1150
1
Cosine
0.8516
-148.074
-148
0.922
0
1835
1881
1
Cosine
0.922
176.032
176
0.9261
0
1835
2068
1
Cosine
0.9261
162.053
162
0.9272
0
1781
1864
1
Cosine
0.9272
88.016
88
0.9414
0
1781
1811
1
Cosine
0.9414
-4.031
-4
0.9174
0
1781
1553
1
Cosine
0.9174
-2.016
-2
0.8896
0
1781
1628
1
Cosine
0.8896
-26.016
-26
0.8935
0
1781
1769
1
Cosine
0.8935
-28.031
-28
0.8281
0
1195
1315
113
Cosine
0.8281
-278.297
-278
0.7487
0
2041
882
77
Cosine
0.7487
-117.05
-117
0.8874
0
759
267
78
Cosine
0.8874
-29.063
-29
0.9311
0
759
1261
78
Cosine
0.9311
45.058
45
0.971
0
759
753
78
Cosine
0.971
-162.108
-162
0.8679
0
759
758
78
Cosine
0.8679
0.0
0
0.0
0
759
750
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.98171
2.0
-40.031
-40
0.8515
0
1638
1771
7
Cosine
0.8515
162.053
162
0.7889
0
1638
1765
7
Cosine
0.7889
24.0
24
0.8398
0
1638
1551
7
Cosine
0.8398
-26.016
-26
0.8255
0
1638
1654
7
Cosine
0.8255
-28.031
-28
0.8473
0
1638
1825
7
Cosine
0.8473
-2.016
-2
0.8059
0
1638
1585
7
Cosine
0.8059
-2.016
-2
0.8345
0
1638
1775
7
Cosine
0.8345
-28.031
-28
0.954
0
333
322
124
Cosine
0.954
45.058
45
0.9183
0
333
344
124
Cosine
0.9183
-88.031
-88
0.8376
0
333
784
124
Cosine
0.8376
-0.06
0
0.9295
0
360
340
99
Cosine
0.9295
-14.016
-14
0.9809
0
1022
912
29
Cosine
0.9809
5.953
5
0.9995
0
1022
528
29
Cosine
0.9995
-14.016
-14
0.9896
0
1022
1100
29
Cosine
0.9896
7.969
7
0.9862
0
1022
578
29
Cosine
0.9862
-42.047
-42
0.9944
0
1022
1277
29
Cosine
0.9944
-26.016
-26
0.8877
0
1022
1054
29
Cosine
0.8877
12.0
12
0.9859
0
1022
934
29
Cosine
0.9859
-4.031
-4
0.8782
0
1957
2024
67
Cosine
0.8782
-18.01
-18
0.8583
0
1957
1960
67
Cosine
0.8583
2.016
2
0.8485
0
769
666
4
Cosine
0.8485
-2.016
-2
0.8486
0
769
828
4
Cosine
0.8486
0.0
0
0.0
0
769
765
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.98194
4.0
0.0
0
0.0
0
769
768
-1
MS1 annotation
[2M+2H]+2 [M+NH4]+ dm/z=17.02658
4.0
13.979
13
0.8597
0
2024
1960
67
Cosine
0.8597
0.0
0
0.9329
0
902
817
1
Cosine
0.9329
-28.031
-28
0.923
0
902
1096
1
Cosine
0.923
-98.091
-98
0.8456
0
902
739
1
Cosine
0.8456
0.0
0
0.0
0
902
903
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95528
2.0
13.979
13
0.8232
0
1409
806
52
Cosine
0.8232
116.011
116
0.7234
0
1409
854
52
Cosine
0.7234
-28.031
-28
0.8366
0
1409
1282
52
Cosine
0.8366
0.0
0
0.0
0
1409
1406
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.9555
3.0
0.0
0
0.0
0
1409
1407
-1
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92942
3.0
-45.058
-45
0.8875
0
1841
1845
58
Cosine
0.8875
0.0
0
0.0
0
1841
1843
58
MS1 annotation
[M+NH4]+ [M+H]+ dm/z=17.02674
3.0
-45.058
-45
0.8666
0
1841
1866
58
Cosine
0.8666
-45.058
-45
0.8473
0
1841
1921
58
Cosine
0.8473
0.0
0
0.9563
0
1841
1946
58
Cosine
0.9563
0.0
0
0.0
0
1841
1844
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98196
3.0
-44.055
-44
0.7323
0
1796
1801
81
Cosine
0.7323
16.023
16
0.7478
0
1796
1788
81
Cosine
0.7478
-1.004
-1
0.8166
0
1796
1791
81
Cosine
0.8166
-2.016
-2
0.8073
0
1240
1093
12
Cosine
0.8073
0.0
0
0.9087
0
1240
1265
12
Cosine
0.9087
-28.031
-28
0.9191
0
1240
1055
12
Cosine
0.9191
-2.016
-2
0.7348
0
1240
1143
12
Cosine
0.7348
0.0
0
0.9762
0
1126
259
61
Cosine
0.9762
0.024
0
0.9776
0
1126
302
61
Cosine
0.9776
-0.0
0
0.9643
0
1126
1188
61
Cosine
0.9643
-13.907
-13
0.8161
0
1126
2339
61
Cosine
0.8161
-14.016
-14
0.9432
0
2009
2066
43
Cosine
0.9432
-28.031
-28
0.9463
0
2009
2098
43
Cosine
0.9463
-42.047
-42
0.941
0
2009
2117
43
Cosine
0.941
-2.016
-2
0.871
0
2336
2330
1
Cosine
0.871
21.984
21
0.8714
0
2336
2322
1
Cosine
0.8714
24.0
24
0.9059
0
2336
2329
1
Cosine
0.9059
-14.016
-14
0.8924
0
1218
1287
23
Cosine
0.8924
-28.031
-28
0.9367
0
1218
1345
23
Cosine
0.9367
-18.01
-18
0.8794
0
756
757
56
Cosine
0.8794
127.016
127
0.9086
0
756
836
56
Cosine
0.9086
162.053
162
0.8454
0
756
837
56
Cosine
0.8454
-148.183
-148
0.9486
0
1244
229
46
Cosine
0.9486
-63.068
-63
0.8482
0
940
937
9
Cosine
0.8482
63.068
63
0.8764
0
940
1273
9
Cosine
0.8764
162.053
162
0.8902
0
170
280
71
Cosine
0.8902
-2.016
-2
0.8357
0
666
376
4
Cosine
0.8357
0.0
0
0.8732
0
666
472
4
Cosine
0.8732
341.132
341
0.8316
0
666
560
4
Cosine
0.8316
179.08
179
0.9312
0
666
661
4
Cosine
0.9312
0.0
0
0.9949
0
666
828
4
Cosine
0.9949
-17.027
-17
0.9561
0
666
829
4
Cosine
0.9561
28.031
28
0.8225
0
869
871
135
Cosine
0.8225
45.058
45
0.8097
0
869
872
135
Cosine
0.8097
12.001
12
0.9824
0
1779
1793
29
Cosine
0.9824
38.016
38
0.9827
0
1779
1783
29
Cosine
0.9827
0.021
0
0.9333
0
842
841
86
Cosine
0.9333
-27.047
-27
0.86
0
1039
657
4
Cosine
0.86
-28.031
-28
0.9796
0
1414
1287
23
Cosine
0.9796
162.053
162
0.8045
0
1422
1443
44
Cosine
0.8045
12.0
12
0.8594
0
1825
1771
7
Cosine
0.8594
-4.031
-4
0.8576
0
1825
1551
7
Cosine
0.8576
-2.015
-2
0.8229
0
1825
1654
7
Cosine
0.8229
-6.047
-6
0.7449
0
1825
1470
7
Cosine
0.7449
0.0
0
0.0
0
1825
1826
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95519
2.0
24.0
24
0.8491
0
1760
1864
1
Cosine
0.8491
-26.016
-26
0.8961
0
1760
1750
1
Cosine
0.8961
-4.031
-4
0.9217
0
1760
1520
1
Cosine
0.9217
-14.016
-14
0.8646
0
1760
1852
1
Cosine
0.8646
-0.06
0
0.8299
0
281
342
2
Cosine
0.8299
0.023
0
0.884
0
281
242
2
Cosine
0.884
0.0
0
0.0
0
281
280
71
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.9293
2.0
-45.159
-45
0.773
0
997
1271
2
Cosine
0.773
0.0
0
0.0
0
2271
2273
21
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95533
2.0
-14.016
-14
0.8861
0
1050
241
4
Cosine
0.8861
0.0
0
0.9956
0
1050
264
4
Cosine
0.9956
0.0
0
0.9575
0
1050
651
4
Cosine
0.9575
-14.016
-14
0.8953
0
1050
825
4
Cosine
0.8953
0.0
0
0.981
0
1050
864
4
Cosine
0.981
17.027
17
0.9135
0
1050
1107
4
Cosine
0.9135
0.0
0
0.9904
0
1050
1121
4
Cosine
0.9904
-42.047
-42
0.9055
0
1050
1127
4
Cosine
0.9055
0.0
0
0.9766
0
1050
1180
4
Cosine
0.9766
17.027
17
0.91
0
1050
1185
4
Cosine
0.91
0.997
0
0.8946
0
1824
1822
107
Cosine
0.8946
-1.003
-1
0.7006
0
967
964
20
Cosine
0.7006
31.99
31
0.8556
0
2228
2328
4
Cosine
0.8556
46.005
46
0.8828
0
2228
2301
4
Cosine
0.8828
0.0
0
0.0
0
1901
1900
29
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98195
2.0
0.0
0
0.0
0
1063
1065
83
MS1 annotation
[M+NH4]+ [M+H]+ dm/z=17.02676
4.0
0.0
0
0.0
0
1063
1058
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98188
4.0
0.0
0
0.0
0
1063
1066
-1
MS1 annotation
[M+K]+ [M+H]+ dm/z=37.9559
4.0
-3.027
-3
0.8973
0
2254
2310
1
Cosine
0.8973
-1.011
-1
0.9225
0
2254
2284
1
Cosine
0.9225
22.988
22
0.8635
0
2254
2312
1
Cosine
0.8635
-261.217
-261
0.9067
0
2254
1787
1
Cosine
0.9067
-2.016
-2
0.8639
0
2254
2191
1
Cosine
0.8639
-0.007
0
0.8957
0
2254
2194
1
Cosine
0.8957
63.962
63
0.9354
0
739
1004
1
Cosine
0.9354
49.983
49
0.9496
0
739
832
1
Cosine
0.9496
226.015
226
0.9134
0
739
1150
1
Cosine
0.9134
-40.031
-40
0.8892
0
1054
912
29
Cosine
0.8892
-20.063
-20
0.8878
0
1054
528
29
Cosine
0.8878
12.0
12
0.8888
0
1054
1100
29
Cosine
0.8888
-18.047
-18
0.8903
0
1054
578
29
Cosine
0.8903
-16.031
-16
0.8837
0
1054
1277
29
Cosine
0.8837
-14.016
-14
0.8919
0
1054
934
29
Cosine
0.8919
-154.223
-154
0.9838
0
755
1795
9
Cosine
0.9838
104.959
104
0.9902
0
755
885
9
Cosine
0.9902
-58.03
-58
0.9886
0
755
571
9
Cosine
0.9886
-88.964
-88
0.9899
0
755
721
9
Cosine
0.9899
-180.025
-180
0.9879
0
755
865
9
Cosine
0.9879
102.944
102
0.9593
0
755
989
9
Cosine
0.9593
-44.062
-44
0.9915
0
755
1071
9
Cosine
0.9915
70.954
70
0.9839
0
755
1103
9
Cosine
0.9839
70.954
70
0.9902
0
755
1193
9
Cosine
0.9902
-206.173
-206
0.9873
0
755
1842
9
Cosine
0.9873
-237.162
-237
0.9029
0
1605
1319
4
Cosine
0.9029
-331.276
-331
0.8789
0
1605
812
4
Cosine
0.8789
-192.188
-192
0.8709
0
1605
1056
4
Cosine
0.8709
-237.162
-237
0.8631
0
1605
1330
4
Cosine
0.8631
-252.173
-252
0.8641
0
1605
1391
4
Cosine
0.8641
-0.052
0
0.8038
0
267
395
78
Cosine
0.8038
-162.108
-162
0.7294
0
267
753
78
Cosine
0.7294
45.058
45
0.7485
0
267
758
78
Cosine
0.7485
385.319
385
0.9122
0
1135
1117
28
Cosine
0.9122
-15.974
-15
0.7201
0
1135
1178
28
Cosine
0.7201
0.0
0
0.9586
0
1135
1179
28
Cosine
0.9586
-28.034
-28
0.8147
0
1135
1307
28
Cosine
0.8147
-1.003
-1
0.8886
0
657
668
4
Cosine
0.8886
18.011
18
0.8989
0
657
990
4
Cosine
0.8989
18.011
18
0.9134
0
657
1041
4
Cosine
0.9134
0.0
0
0.0
0
657
658
-1
MS1 annotation
[M+Na]+ [2M+2H]+2 dm/z=21.98204
2.0
-28.031
-28
0.9171
0
2117
2066
43
Cosine
0.9171
-14.015
-14
0.9457
0
2117
2098
43
Cosine
0.9457
15.995
15
0.9382
0
1829
2112
4
Cosine
0.9382
-192.152
-192
0.8581
0
1829
1652
4
Cosine
0.8581
-302.261
-302
0.8492
0
1829
718
4
Cosine
0.8492
0.0
0
0.905
0
1829
1737
4
Cosine
0.905
-152.12
-152
0.9221
0
1829
1754
4
Cosine
0.9221
68.062
68
0.8724
0
1829
2050
4
Cosine
0.8724
-98.11
-98
0.7517
0
700
232
19
Cosine
0.7517
0.0
0
0.87
0
700
632
19
Cosine
0.87
-70.078
-70
0.7117
0
700
291
19
Cosine
0.7117
-28.031
-28
0.8374
0
700
495
19
Cosine
0.8374
-14.016
-14
0.8636
0
700
814
19
Cosine
0.8636
-28.068
-28
0.7977
0
700
535
19
Cosine
0.7977
3.995
3
0.7264
0
700
1390
19
Cosine
0.7264
-41.12
-41
0.763
0
700
503
19
Cosine
0.763
28.031
28
0.7213
0
519
518
144
Cosine
0.7213
-14.016
-14
0.8117
0
1017
1137
79
Cosine
0.8117
-14.016
-14
0.8006
0
1017
1086
79
Cosine
0.8006
-0.0
0
0.9337
0
1017
966
79
Cosine
0.9337
0.0
0
0.9444
0
2379
2378
55
Cosine
0.9444
0.0
0
0.9101
0
2379
2392
55
Cosine
0.9101
0.0
0
0.8835
0
2379
2386
55
Cosine
0.8835
-278.297
-278
0.7753
0
1378
1376
20
Cosine
0.7753
-240.09
-240
0.7014
0
1378
1666
20
Cosine
0.7014
-45.058
-45
0.8865
0
466
467
38
Cosine
0.8865
2.016
2
0.8128
0
466
488
38
Cosine
0.8128
-6.047
-6
0.8451
0
1657
1441
1
Cosine
0.8451
-14.016
-14
0.9407
0
1657
1772
1
Cosine
0.9407
-2.016
-2
0.9196
0
1657
1826
1
Cosine
0.9196
-47.985
-47
0.7152
0
174
122
35
Cosine
0.7152
-15.995
-15
0.7845
0
174
120
35
Cosine
0.7845
13.979
13
0.7451
0
1342
1775
7
Cosine
0.7451
-4.03
-4
0.9681
0
2176
2248
1
Cosine
0.9681
18.011
18
0.8683
0
2176
2052
1
Cosine
0.8683
-260.214
-260
0.8975
0
2176
1586
1
Cosine
0.8975
-6.046
-6
0.8988
0
2176
2284
1
Cosine
0.8988
-258.199
-258
0.8922
0
2176
1661
1
Cosine
0.8922
20.025
20
0.8609
0
2176
2025
1
Cosine
0.8609
-3.019
-3
0.9393
0
2176
2191
1
Cosine
0.9393
-20.062
-20
0.8888
0
2176
2309
1
Cosine
0.8888
-28.031
-28
0.9058
0
948
1161
19
Cosine
0.9058
88.053
88
0.7788
0
948
917
19
Cosine
0.7788
44.026
44
0.9262
0
948
932
19
Cosine
0.9262
-72.057
-72
0.7076
0
948
1146
19
Cosine
0.7076
0.0
0
0.0
0
948
949
19
MS1 annotation
[M+H]+ [M+NH4]+ dm/z=17.0264
3.0
27.0
27
0.7744
0
948
933
19
Cosine
0.7744
-11.005
-11
0.9687
0
948
1160
19
Cosine
0.9687
0.0
0
0.0
0
948
947
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95539
3.0
-70.078
-70
0.7216
0
1138
540
18
Cosine
0.7216
-84.094
-84
0.9311
0
1138
452
18
Cosine
0.9311
-83.091
-83
0.8874
0
1138
457
18
Cosine
0.8874
-0.0
0
0.9885
0
1156
1316
4
Cosine
0.9885
0.0
0
0.9334
0
1156
365
4
Cosine
0.9334
-14.016
-14
0.8921
0
1156
812
4
Cosine
0.8921
98.109
98
0.8527
0
1156
1041
4
Cosine
0.8527
0.0
0
0.9571
0
1156
1268
4
Cosine
0.9571
-8.063
-8
0.9926
0
1467
1918
29
Cosine
0.9926
-10.078
-10
0.9902
0
1467
2007
29
Cosine
0.9902
-6.047
-6
0.9994
0
1467
1828
29
Cosine
0.9994
3.937
3
0.9921
0
1467
1969
29
Cosine
0.9921
-8.062
-8
0.9942
0
1467
1903
29
Cosine
0.9942
-20.063
-20
0.9875
0
1467
1875
29
Cosine
0.9875
17.953
17
0.9847
0
1467
1900
29
Cosine
0.9847
-4.031
-4
0.9891
0
1467
1650
29
Cosine
0.9891
-2.016
-2
0.9951
0
1467
1549
29
Cosine
0.9951
15.995
15
0.9407
0
753
1261
78
Cosine
0.9407
-28.031
-28
0.9386
0
1788
1801
81
Cosine
0.9386
0.0
0
0.0
0
1788
1791
81
MS1 annotation
[M+H]+ [M+NH4]+ dm/z=17.02697
2.0
-2.016
-2
0.8279
0
1532
1507
7
Cosine
0.8279
-18.047
-18
0.7188
0
1532
1857
7
Cosine
0.7188
0.0
0
0.0
0
1532
1531
-1
MS1 annotation
[M+Na]+ [M+K]+ dm/z=15.97396
3.0
0.0
0
0.0
0
1532
1534
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95521
3.0
-1.003
-1
0.7168
0
1735
1666
20
Cosine
0.7168
-1.003
-1
0.7793
0
1735
1733
20
Cosine
0.7793
22.972
22
0.7201
0
1735
1907
20
Cosine
0.7201
0.0
0
0.9009
0
990
1041
4
Cosine
0.9009
-176.156
-176
0.914
0
1652
2112
4
Cosine
0.914
-110.109
-110
0.9071
0
1652
1204
4
Cosine
0.9071
17.027
17
0.8942
0
1652
1668
4
Cosine
0.8942
-35.037
-35
0.9126
0
1652
1562
4
Cosine
0.9126
-110.109
-110
0.851
0
1652
718
4
Cosine
0.851
-192.152
-192
0.8682
0
1652
1737
4
Cosine
0.8682
-40.031
-40
0.9288
0
1652
1754
4
Cosine
0.9288
-124.089
-124
0.8764
0
1652
2050
4
Cosine
0.8764
28.031
28
0.8303
0
1974
1971
4
Cosine
0.8303
0.0
0
0.0
0
1974
1975
4
MS1 annotation
[M+H-H2O]+ [M+NH4]+ dm/z=35.03709
3.0
-14.016
-14
0.9045
0
1974
1995
4
Cosine
0.9045
2.013
2
0.8955
0
1974
2054
4
Cosine
0.8955
-26.015
-26
0.8387
0
1974
2056
4
Cosine
0.8387
18.01
18
0.9035
0
1974
2301
4
Cosine
0.9035
0.0
0
0.0
0
1974
1972
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95512
3.0
19.954
19
0.7548
0
1733
1773
20
Cosine
0.7548
-1.943
-1
0.703
0
1733
1521
20
Cosine
0.703
0.0
0
0.8975
0
1733
1666
20
Cosine
0.8975
21.969
21
0.7723
0
1733
1907
20
Cosine
0.7723
0.0
0
0.8207
0
1143
1093
12
Cosine
0.8207
0.0
0
0.9887
0
2380
2389
41
Cosine
0.9887
-14.016
-14
0.7417
0
2380
2390
41
Cosine
0.7417
162.053
162
0.9201
0
1508
1441
1
Cosine
0.9201
164.069
164
0.8794
0
1508
1472
1
Cosine
0.8794
177.064
177
0.8548
0
1508
1533
1
Cosine
0.8548
-2.016
-2
0.9446
0
1508
1534
1
Cosine
0.9446
162.053
162
0.8828
0
1508
1586
1
Cosine
0.8828
-4.031
-4
0.8619
0
1508
1618
1
Cosine
0.8619
160.037
160
0.9082
0
1508
1661
1
Cosine
0.9082
0.0
0
0.0
0
1508
1506
-1
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92912
3.0
0.0
0
0.0
0
1508
1507
7
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95517
3.0
0.0
0
0.8976
0
907
831
85
Cosine
0.8976
0.0
0
0.0
0
907
906
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98214
2.0
160.037
160
0.8596
0
1534
1441
1
Cosine
0.8596
162.053
162
0.9536
0
1534
1472
1
Cosine
0.9536
-179.08
-179
0.878
0
1534
1533
1
Cosine
0.878
160.037
160
0.8721
0
1534
1787
1
Cosine
0.8721
162.053
162
0.9608
0
1534
1661
1
Cosine
0.9608
0.0
0
0.0
0
1534
1531
-1
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92918
3.0
-14.016
-14
0.7392
0
452
540
18
Cosine
0.7392
-1.003
-1
0.9312
0
452
457
18
Cosine
0.9312
545.465
545
0.8775
0
1186
1116
16
Cosine
0.8775
0.0
0
0.9785
0
1186
1133
16
Cosine
0.9785
-1.032
-1
0.7707
0
933
1161
19
Cosine
0.7707
77.048
77
0.7775
0
933
610
19
Cosine
0.7775
61.053
61
0.8065
0
933
917
19
Cosine
0.8065
0.0
0
0.0
0
933
932
19
MS1 annotation
[2M+2H]+2 [M+NH4]+ dm/z=17.02647
2.0
-45.058
-45
0.9642
0
933
1146
19
Cosine
0.9642
44.026
44
0.9221
0
933
949
19
Cosine
0.9221
15.995
15
0.8329
0
933
1160
19
Cosine
0.8329
-95.099
-95
0.7367
0
933
253
19
Cosine
0.7367
-4.031
-4
0.855
0
1537
1753
1
Cosine
0.855
49.983
49
0.9381
0
1537
1591
1
Cosine
0.9381
226.015
226
0.9208
0
1537
1904
1
Cosine
0.9208
37.979
37
0.7702
0
1765
1255
7
Cosine
0.7702
-2.016
-2
0.7681
0
1765
1705
7
Cosine
0.7681
184.037
184
0.7194
0
1765
1470
7
Cosine
0.7194
19.969
19
0.8041
0
1765
1507
7
Cosine
0.8041
24.0
24
0.7899
0
1765
1617
7
Cosine
0.7899
-40.031
-40
0.7346
0
1765
1857
7
Cosine
0.7346
-2.016
-2
0.7677
0
1765
1863
7
Cosine
0.7677
545.465
545
0.8549
0
1116
1133
16
Cosine
0.8549
15.995
15
0.7056
0
1161
932
19
Cosine
0.7056
-45.058
-45
0.9696
0
1161
949
19
Cosine
0.9696
44.026
44
0.9367
0
1161
1146
19
Cosine
0.9367
0.0
0
0.0
0
1161
1160
19
MS1 annotation
[M+NH4]+ [2M+2H]+2 dm/z=17.02654
2.0
84.057
84
0.7368
0
1184
342
2
Cosine
0.7368
70.078
70
0.7655
0
1184
562
2
Cosine
0.7655
0.0
0
0.9774
0
1184
1112
2
Cosine
0.9774
21.984
21
0.937
0
2265
2154
22
Cosine
0.937
-159.11
-159
0.9043
0
2265
2211
22
Cosine
0.9043
-14.016
-14
0.9423
0
2265
2250
22
Cosine
0.9423
0.0
0
0.0
0
2265
2268
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95523
2.0
21.984
21
0.982
0
578
912
29
Cosine
0.982
-2.016
-2
0.9848
0
578
528
29
Cosine
0.9848
-6.047
-6
0.987
0
578
1100
29
Cosine
0.987
-4.031
-4
0.9862
0
578
934
29
Cosine
0.9862
-34.078
-34
0.9802
0
578
1277
29
Cosine
0.9802
-27.995
-27
0.8493
0
1177
230
16
Cosine
0.8493
0.0
0
0.8532
0
1177
221
16
Cosine
0.8532
-222.057
-222
0.9701
0
2293
2224
3
Cosine
0.9701
-370.095
-370
0.9433
0
2293
2131
3
Cosine
0.9433
-148.038
-148
0.9844
0
2293
2245
3
Cosine
0.9844
-296.076
-296
0.9694
0
2293
2179
3
Cosine
0.9694
-74.019
-74
0.9509
0
2293
2306
3
Cosine
0.9509
-13.012
-13
0.7331
0
457
540
18
Cosine
0.7331
14.015
14
0.9544
0
763
747
91
Cosine
0.9544
-84.094
-84
0.7218
0
791
1362
97
Cosine
0.7218
-28.032
-28
0.876
0
1740
1811
1
Cosine
0.876
24.0
24
0.9095
0
1740
1602
1
Cosine
0.9095
-26.016
-26
0.8632
0
1740
1757
1
Cosine
0.8632
0.0
0
0.0
0
1740
1746
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95584
2.0
0.0
0
0.9063
0
937
1273
9
Cosine
0.9063
-14.016
-14
0.915
0
588
734
79
Cosine
0.915
-2.016
-2
0.8283
0
742
925
63
Cosine
0.8283
-4.031
-4
0.8386
0
742
1082
63
Cosine
0.8386
42.011
42
0.7878
0
806
1282
52
Cosine
0.7878
0.0
0
0.0
0
806
805
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.9553
2.0
-1.943
-1
0.7506
0
1521
1666
20
Cosine
0.7506
44.026
44
0.8583
0
382
393
23
Cosine
0.8583
13.979
13
0.896
0
1870
2075
13
Cosine
0.896
162.053
162
0.7062
0
1585
1705
7
Cosine
0.7062
-4.031
-4
0.7197
0
1585
1775
7
Cosine
0.7197
-212.253
-212
0.9932
0
1795
571
9
Cosine
0.9932
-243.187
-243
0.9937
0
1795
721
9
Cosine
0.9937
25.802
25
0.9916
0
1795
865
9
Cosine
0.9916
-259.182
-259
0.9936
0
1795
885
9
Cosine
0.9936
-110.161
-110
0.9908
0
1795
1071
9
Cosine
0.9908
-225.177
-225
0.9872
0
1795
1103
9
Cosine
0.9872
-225.177
-225
0.9875
0
1795
1193
9
Cosine
0.9875
-14.016
-14
0.9737
0
1795
1794
9
Cosine
0.9737
-51.95
-51
0.9961
0
1795
1842
9
Cosine
0.9961
21.984
21
0.8922
0
1479
1696
72
Cosine
0.8922
21.984
21
0.895
0
1479
1484
72
Cosine
0.895
324.106
324
0.8732
0
1881
2068
1
Cosine
0.8732
0.0
0
0.0
0
1881
1879
87
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95495
2.0
-14.016
-14
0.7479
0
966
1137
79
Cosine
0.7479
-14.016
-14
0.8092
0
966
1086
79
Cosine
0.8092
0.0
0
0.0
0
966
965
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98197
3.0
-34.005
-34
0.7318
0
1115
897
9
Cosine
0.7318
0.0
0
0.9783
0
1115
1190
9
Cosine
0.9783
-31.99
-31
0.895
0
1115
1042
9
Cosine
0.895
31.99
31
0.9607
0
122
120
35
Cosine
0.9607
14.016
14
0.857
0
122
131
35
Cosine
0.857
0.0
0
0.9379
0
1694
1418
33
Cosine
0.9379
0.0
0
0.891
0
1694
1490
33
Cosine
0.891
-18.047
-18
0.7366
0
1771
1470
7
Cosine
0.7366
-16.031
-16
0.8513
0
1771
1551
7
Cosine
0.8513
-14.016
-14
0.8227
0
1771
1654
7
Cosine
0.8227
0.0
0
0.0
0
1771
1772
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95517
2.0
-262.231
-262
0.8559
0
2329
2083
1
Cosine
0.8559
-65.007
-65
0.7301
0
181
238
35
Cosine
0.7301
1.003
1
0.8625
0
181
189
35
Cosine
0.8625
15.995
15
0.831
0
181
195
35
Cosine
0.831
14.992
14
0.8224
0
181
218
35
Cosine
0.8224
-70.078
-70
0.8442
0
1095
1049
4
Cosine
0.8442
-56.063
-56
0.8481
0
1095
1386
4
Cosine
0.8481
0.0
0
0.914
0
1111
1172
138
Cosine
0.914
27.995
27
0.9708
0
16
67
73
Cosine
0.9708
-2.016
-2
0.835
0
1988
1905
60
Cosine
0.835
44.026
44
0.9571
0
610
604
19
Cosine
0.9571
15.995
15
0.8005
0
610
917
19
Cosine
0.8005
60.022
60
0.7762
0
610
932
19
Cosine
0.7762
31.99
31
0.7798
0
610
1146
19
Cosine
0.7798
-1.004
-1
0.8281
0
891
892
4
Cosine
0.8281
-9.097
-9
0.8321
0
891
554
4
Cosine
0.8321
-54.047
-54
0.9858
0
1897
2007
29
Cosine
0.9858
50.015
50
0.9927
0
1897
1793
29
Cosine
0.9927
48.0
48
0.9911
0
1897
1650
29
Cosine
0.9911
24.0
24
0.9934
0
1897
1783
29
Cosine
0.9934
-26.016
-26
0.9917
0
1897
1900
29
Cosine
0.9917
-52.031
-52
0.9845
0
1897
1903
29
Cosine
0.9845
-35.977
-35
0.7798
0
345
374
40
Cosine
0.7798
18.011
18
0.7778
0
345
236
40
Cosine
0.7778
0.0
0
0.0
0
345
340
99
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92938
3.0
44.026
44
0.7865
0
626
611
37
Cosine
0.7865
12.0
12
0.9177
0
1826
1772
1
Cosine
0.9177
17.027
17
0.8301
0
1690
1631
2
Cosine
0.8301
17.027
17
0.8378
0
1690
1608
2
Cosine
0.8378
-11.005
-11
0.7327
0
1690
1271
2
Cosine
0.7327
31.042
31
0.7379
0
1690
1610
2
Cosine
0.7379
31.042
31
0.757
0
1690
1658
2
Cosine
0.757
-28.031
-28
0.903
0
2202
2136
1
Cosine
0.903
-112.125
-112
0.7431
0
814
232
19
Cosine
0.7431
-14.016
-14
0.8302
0
814
632
19
Cosine
0.8302
-84.094
-84
0.7579
0
814
291
19
Cosine
0.7579
-42.047
-42
0.8594
0
814
495
19
Cosine
0.8594
-55.136
-55
0.7827
0
814
503
19
Cosine
0.7827
-42.083
-42
0.8416
0
814
535
19
Cosine
0.8416
-28.031
-28
0.7504
0
814
587
19
Cosine
0.7504
21.984
21
0.8578
0
2310
2330
1
Cosine
0.8578
-4.031
-4
0.8799
0
2310
2248
1
Cosine
0.8799
-264.244
-264
0.9463
0
2310
1787
1
Cosine
0.9463
-1.011
-1
0.9049
0
2310
2283
1
Cosine
0.9049
-2.016
-2
0.8874
0
2310
2284
1
Cosine
0.8874
26.015
26
0.9284
0
2310
2312
1
Cosine
0.9284
-2.016
-2
0.8797
0
2310
2322
1
Cosine
0.8797
0.0
0
0.9861
0
1610
1658
2
Cosine
0.9861
14.052
14
0.7672
0
1610
1482
2
Cosine
0.7672
162.053
162
0.7726
0
235
150
71
Cosine
0.7726
15.995
15
0.7905
0
235
280
71
Cosine
0.7905
162.053
162
0.9127
0
1628
1750
1
Cosine
0.9127
136.037
136
0.9089
0
1628
1821
1
Cosine
0.9089
-2.016
-2
0.8768
0
1628
1553
1
Cosine
0.8768
24.0
24
0.8473
0
1628
1769
1
Cosine
0.8473
-29.035
-29
0.8609
0
2146
2210
21
Cosine
0.8609
-56.063
-56
0.8646
0
2146
2273
21
Cosine
0.8646
-28.031
-28
0.8302
0
2146
2216
21
Cosine
0.8302
-84.094
-84
0.8932
0
2146
2303
21
Cosine
0.8932
-4.032
-4
0.8804
0
1602
1811
1
Cosine
0.8804
-2.016
-2
0.945
0
1602
1757
1
Cosine
0.945
0.0
0
0.0
0
1602
1601
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.9553
2.0
-290.261
-290
0.9827
0
1918
822
29
Cosine
0.9827
-264.245
-264
0.9925
0
1918
878
29
Cosine
0.9925
-6.047
-6
0.9865
0
1918
1549
29
Cosine
0.9865
-2.016
-2
0.9935
0
1918
1828
29
Cosine
0.9935
12.0
12
0.9945
0
1918
1875
29
Cosine
0.9945
-14.016
-14
0.8853
0
98
82
90
Cosine
0.8853
146.058
146
0.9082
0
98
117
90
Cosine
0.9082
176.068
176
0.8295
0
98
125
90
Cosine
0.8295
-2.015
-2
0.9292
0
2284
2248
1
Cosine
0.9292
-264.244
-264
0.931
0
2284
1661
1
Cosine
0.931
-262.229
-262
0.9157
0
2284
1787
1
Cosine
0.9157
-3.027
-3
0.8948
0
2284
2191
1
Cosine
0.8948
1.004
1
0.9009
0
2284
2283
1
Cosine
0.9009
631.393
631
0.7144
0
1089
1123
62
Cosine
0.7144
-17.027
-17
0.8015
0
250
253
19
Cosine
0.8015
0.0
0
0.9279
0
1696
1484
72
Cosine
0.9279
-14.016
-14
0.8325
0
221
255
16
Cosine
0.8325
-98.11
-98
0.7031
0
632
232
19
Cosine
0.7031
-28.031
-28
0.8747
0
632
495
19
Cosine
0.8747
-41.12
-41
0.7404
0
632
503
19
Cosine
0.7404
-28.068
-28
0.9058
0
632
535
19
Cosine
0.9058
44.026
44
0.7724
0
632
681
19
Cosine
0.7724
3.995
3
0.7993
0
632
1390
19
Cosine
0.7993
0.06
0
0.8984
0
425
554
4
Cosine
0.8984
18.011
18
0.8415
0
425
620
4
Cosine
0.8415
0.0
0
0.0
0
1960
1958
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98281
2.0
13.979
13
0.7509
0
1617
1255
7
Cosine
0.7509
162.053
162
0.7337
0
1617
1551
7
Cosine
0.7337
21.985
21
0.7922
0
1617
1863
7
Cosine
0.7922
-4.031
-4
0.8246
0
1617
1507
7
Cosine
0.8246
-16.031
-16
0.7591
0
1617
1857
7
Cosine
0.7591
21.984
21
0.9039
0
2239
2122
116
Cosine
0.9039
98.109
98
0.8657
0
1041
1316
4
Cosine
0.8657
-18.011
-18
0.8516
0
1041
860
4
Cosine
0.8516
98.109
98
0.8384
0
1041
1268
4
Cosine
0.8384
15.995
15
0.8665
0
2138
2328
4
Cosine
0.8665
-35.037
-35
0.9298
0
2138
2128
4
Cosine
0.9298
2.016
2
0.8625
0
2138
1995
4
Cosine
0.8625
-14.013
-14
0.8871
0
2138
2054
4
Cosine
0.8871
-2.016
-2
0.884
0
1472
1441
1
Cosine
0.884
341.133
341
0.849
0
1472
1533
1
Cosine
0.849
324.106
324
0.9023
0
1472
1661
1
Cosine
0.9023
0.0
0
0.0
0
1472
1470
7
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95524
2.0
132.042
132
0.8653
0
82
117
90
Cosine
0.8653
162.053
162
0.8317
0
82
125
90
Cosine
0.8317
-2.016
-2
0.8742
0
1757
1811
1
Cosine
0.8742
0.0
0
0.0
0
1757
1759
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95536
2.0
84.057
84
0.7314
0
1112
342
2
Cosine
0.7314
0.0
0
0.8939
0
2106
2260
21
Cosine
0.8939
31.989
31
0.7028
0
40
49
49
Cosine
0.7028
305.09
305
0.7082
0
40
83
49
Cosine
0.7082
-28.031
-28
0.9789
0
1118
1286
15
Cosine
0.9789
-149.021
-149
0.9965
0
1071
885
9
Cosine
0.9965
-28.031
-28
0.9791
0
1071
1067
9
Cosine
0.9791
115.016
115
0.9927
0
1071
1193
9
Cosine
0.9927
-102.092
-102
0.998
0
1071
571
9
Cosine
0.998
-133.026
-133
0.9934
0
1071
721
9
Cosine
0.9934
-162.111
-162
0.9945
0
1071
1842
9
Cosine
0.9945
135.963
135
0.9913
0
1071
865
9
Cosine
0.9913
115.016
115
0.9873
0
1071
1103
9
Cosine
0.9873
0.0
0
0.769
0
502
342
2
Cosine
0.769
13.979
13
0.7846
0
502
254
2
Cosine
0.7846
0.0
0
0.0
0
502
492
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98201
4.0
18.011
18
0.8445
0
445
1204
4
Cosine
0.8445
-18.011
-18
0.8282
0
445
620
4
Cosine
0.8282
18.011
18
0.8722
0
445
718
4
Cosine
0.8722
326.111
326
0.8286
0
1905
1651
60
Cosine
0.8286
-28.031
-28
0.9853
0
1100
912
29
Cosine
0.9853
-8.063
-8
0.9907
0
1100
528
29
Cosine
0.9907
-2.016
-2
0.9873
0
1100
934
29
Cosine
0.9873
-28.031
-28
0.9858
0
1100
1277
29
Cosine
0.9858
-2.016
-2
0.7451
0
1042
897
9
Cosine
0.7451
-31.99
-31
0.908
0
1042
1190
9
Cosine
0.908
-166.1
-166
0.7845
0
1042
1273
9
Cosine
0.7845
-1.046
-1
0.7312
0
131
183
35
Cosine
0.7312
17.027
17
0.8914
0
344
322
124
Cosine
0.8914
-133.089
-133
0.8961
0
344
784
124
Cosine
0.8961
0.0
0
0.0
0
344
324
-1
MS1 annotation
[M+H]+ [M+K]+ dm/z=37.95596
3.0
0.0
0
0.0
0
1552
1553
1
MS1 annotation
[M+NH4]+ [2M+2H]+2 dm/z=17.02656
4.0
145.026
145
0.8694
0
1552
1612
1
Cosine
0.8694
0.0
0
0.0
0
1552
1555
-1
MS1 annotation
[M+Na]+ [2M+2H]+2 dm/z=21.98173
4.0
-45.058
-45
0.801
0
648
641
30
Cosine
0.801
-45.102
-45
0.9081
0
648
354
30
Cosine
0.9081
-14.016
-14
0.9334
0
203
225
6
Cosine
0.9334
-45.058
-45
0.8634
0
1219
1220
4
Cosine
0.8634
61.053
61
0.8325
0
1219
1391
4
Cosine
0.8325
25.004
25
0.897
0
2283
2312
1
Cosine
0.897
-263.233
-263
0.9111
0
2283
1787
1
Cosine
0.9111
-3.027
-3
0.9022
0
2283
2322
1
Cosine
0.9022
22.988
22
0.883
0
2283
2324
1
Cosine
0.883
-55.059
-55
0.8487
0
2303
2210
21
Cosine
0.8487
-28.031
-28
0.9468
0
2303
2273
21
Cosine
0.9468
-56.062
-56
0.983
0
2303
2216
21
Cosine
0.983
-1.003
-1
0.8577
0
67
73
73
Cosine
0.8577
-1.003
-1
0.767
0
218
195
35
Cosine
0.767
0.027
0
0.9835
0
218
220
35
Cosine
0.9835
272.069
272
0.7148
0
49
27
49
Cosine
0.7148
256.074
256
0.7215
0
49
35
49
Cosine
0.7215
-117.05
-117
0.7026
0
295
758
78
Cosine
0.7026
-17.085
-17
0.8781
0
807
796
14
Cosine
0.8781
-0.057
0
0.9808
0
807
582
14
Cosine
0.9808
-0.057
0
0.912
0
807
798
14
Cosine
0.912
-136.125
-136
0.9799
0
1754
2112
4
Cosine
0.9799
-150.141
-150
0.8547
0
1754
1204
4
Cosine
0.8547
-57.058
-57
0.8809
0
1754
1668
4
Cosine
0.8809
-75.069
-75
0.8648
0
1754
1562
4
Cosine
0.8648
-150.141
-150
0.8805
0
1754
718
4
Cosine
0.8805
152.12
152
0.9226
0
1754
1737
4
Cosine
0.9226
-84.058
-84
0.9391
0
1754
2050
4
Cosine
0.9391
-2.015
-2
0.8522
0
2153
2169
68
Cosine
0.8522
1.003
1
0.9316
0
671
662
47
Cosine
0.9316
18.011
18
0.8445
0
671
993
47
Cosine
0.8445
-286.266
-286
0.8853
0
718
2112
4
Cosine
0.8853
0.0
0
0.93
0
718
1204
4
Cosine
0.93
-35.985
-35
0.8462
0
718
829
4
Cosine
0.8462
0.0
0
0.8678
0
718
1212
4
Cosine
0.8678
-302.261
-302
0.8797
0
718
1737
4
Cosine
0.8797
-80.099
-80
0.8944
0
1319
365
4
Cosine
0.8944
-94.115
-94
0.8778
0
1319
812
4
Cosine
0.8778
-0.0
0
0.9048
0
1319
860
4
Cosine
0.9048
44.973
44
0.8887
0
1319
1056
4
Cosine
0.8887
-0.0
0
0.8782
0
1319
1330
4
Cosine
0.8782
15.011
15
0.8959
0
1319
1391
4
Cosine
0.8959
-56.062
-56
0.8504
0
1786
2208
24
Cosine
0.8504
-28.031
-28
0.9697
0
1786
2132
24
Cosine
0.9697
-26.015
-26
0.9968
0
1783
1793
29
Cosine
0.9968
-2.016
-2
0.9954
0
1783
1900
29
Cosine
0.9954
-262.229
-262
0.9805
0
1783
822
29
Cosine
0.9805
24.0
24
0.9901
0
1783
1650
29
Cosine
0.9901
-14.016
-14
0.8968
0
2301
2328
4
Cosine
0.8968
-17.027
-17
0.8946
0
2301
1975
4
Cosine
0.8946
44.026
44
0.8699
0
2301
2056
4
Cosine
0.8699
15.998
15
0.9222
0
2301
2054
4
Cosine
0.9222
-198.141
-198
0.8256
0
2301
2050
4
Cosine
0.8256
0.0
0
0.0
0
2301
2302
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95533
2.0
-74.088
-74
0.7555
0
300
562
2
Cosine
0.7555
-83.167
-83
0.7259
0
1081
503
19
Cosine
0.7259
0.001
0
0.7528
0
644
516
34
Cosine
0.7528
-26.016
-26
0.8822
0
1578
1520
1
Cosine
0.8822
-2.016
-2
0.9035
0
1578
1702
1
Cosine
0.9035
21.984
21
0.8528
0
1578
1821
1
Cosine
0.8528
88.016
88
0.9098
0
1810
1769
1
Cosine
0.9098
-26.016
-26
0.8721
0
1810
1811
1
Cosine
0.8721
154.003
154
0.9288
0
1810
2068
1
Cosine
0.9288
-238.23
-238
0.8761
0
2068
1150
1
Cosine
0.8761
242.019
242
0.8751
0
2068
1769
1
Cosine
0.8751
-28.031
-28
0.8749
0
2068
2136
1
Cosine
0.8749
26.015
26
0.7822
0
1394
1384
80
Cosine
0.7822
18.01
18
0.7973
0
1255
1507
7
Cosine
0.7973
13.979
13
0.7308
0
1137
734
79
Cosine
0.7308
0.0
0
0.7914
0
1137
1086
79
Cosine
0.7914
-15.995
-15
0.8441
0
102
117
90
Cosine
0.8441
-147.021
-147
0.8513
0
102
70
90
Cosine
0.8513
14.992
14
0.8687
0
2052
2191
1
Cosine
0.8687
21.984
21
0.8717
0
2312
2248
1
Cosine
0.8717
-238.229
-238
0.9173
0
2312
1787
1
Cosine
0.9173
-262.229
-262
0.9099
0
2312
1904
1
Cosine
0.9099
22.981
22
0.8828
0
2312
2194
1
Cosine
0.8828
0.0
0
0.9723
0
1426
1423
11
Cosine
0.9723
0.074
0
0.9108
0
1879
1890
87
Cosine
0.9108
0.0
0
0.0
0
1484
1481
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.9925
3.0
0.0
0
0.0
0
1484
1483
-1
MS1 annotation
[M+H-H2O]+ [2M+Na]+ dm/z=486.36871
3.0
-0.0
0
0.8857
0
1123
1171
62
Cosine
0.8857
-74.019
-74
0.9161
0
2304
2294
3
Cosine
0.9161
-222.057
-222
0.8961
0
2304
2244
3
Cosine
0.8961
-149.037
-149
0.9178
0
2304
2276
3
Cosine
0.9178
2.0
2
0.8593
0
2304
2306
3
Cosine
0.8593
0.999
0
0.9401
0
2304
2308
3
Cosine
0.9401
-74.019
-74
0.9513
0
2304
2318
3
Cosine
0.9513
19.969
19
0.8689
0
1904
1586
1
Cosine
0.8689
24.0
24
0.8775
0
1904
1787
1
Cosine
0.8775
176.032
176
0.9509
0
1904
1591
1
Cosine
0.9509
79.966
79
0.8514
0
1904
1612
1
Cosine
0.8514
-2.016
-2
0.83
0
1265
1093
12
Cosine
0.83
-28.031
-28
0.9223
0
1265
1055
12
Cosine
0.9223
-4.031
-4
0.9435
0
2090
1981
1
Cosine
0.9435
-2.016
-2
0.8607
0
2090
2025
1
Cosine
0.8607
-28.031
-28
0.9355
0
2132
2208
24
Cosine
0.9355
0.0
0
0.0
0
2132
2127
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99277
3.0
0.0
0
0.0
0
2132
2136
1
MS1 annotation
[M+NH4]+ [M+H-H2O]+ dm/z=35.03764
3.0
-194.204
-194
0.9624
0
1755
1056
4
Cosine
0.9624
-254.188
-254
0.9217
0
1755
1391
4
Cosine
0.9217
15.995
15
0.9893
0
712
884
9
Cosine
0.9893
45.057
45
0.9415
0
1015
1014
110
Cosine
0.9415
0.0
0
0.9972
0
825
241
4
Cosine
0.9972
-14.016
-14
0.8863
0
825
864
4
Cosine
0.8863
-14.016
-14
0.8751
0
825
1121
4
Cosine
0.8751
14.016
14
0.8856
0
825
264
4
Cosine
0.8856
14.016
14
0.8805
0
825
651
4
Cosine
0.8805
-14.016
-14
0.8859
0
825
1180
4
Cosine
0.8859
-4.031
-4
0.7892
0
1863
1705
7
Cosine
0.7892
-193.183
-193
0.8691
0
1668
2112
4
Cosine
0.8691
-18.011
-18
0.8709
0
1668
1562
4
Cosine
0.8709
18.011
18
0.9043
0
1668
1673
4
Cosine
0.9043
-141.116
-141
0.8394
0
1668
2050
4
Cosine
0.8394
45.058
45
0.8001
0
716
711
50
Cosine
0.8001
0.0
0
0.8169
0
716
950
50
Cosine
0.8169
0.0
0
0.0
0
716
715
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.98175
2.0
115.016
115
0.9954
0
1191
1067
9
Cosine
0.9954
-28.031
-28
0.9786
0
1191
1193
9
Cosine
0.9786
-0.0
0
0.9282
0
1316
365
4
Cosine
0.9282
-14.016
-14
0.8871
0
1316
812
4
Cosine
0.8871
-0.0
0
0.9632
0
1316
1268
4
Cosine
0.9632
-135.09
-135
0.8462
0
1210
1056
4
Cosine
0.8462
182.079
182
0.865
0
1210
1212
4
Cosine
0.865
24.018
24
0.7566
0
169
183
35
Cosine
0.7566
1.003
1
0.7874
0
1567
1564
101
Cosine
0.7874
63.068
63
0.9367
0
1567
1565
101
Cosine
0.9367
0.0
0
0.0
0
1567
1566
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99245
2.0
-0.021
0
0.879
0
400
422
127
Cosine
0.879
-3.001
-3
0.7631
0
183
165
35
Cosine
0.7631
-116.063
-116
0.8297
0
322
784
124
Cosine
0.8297
0.0
0
0.0
0
322
324
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.9293
3.0
-2.016
-2
0.8673
0
1551
1654
7
Cosine
0.8673
21.984
21
0.8767
0
1551
1775
7
Cosine
0.8767
-16.031
-16
0.8381
0
771
1083
84
Cosine
0.8381
-66.01
-66
0.8066
0
189
238
35
Cosine
0.8066
14.992
14
0.8083
0
189
195
35
Cosine
0.8083
3.011
3
0.904
0
272
1127
4
Cosine
0.904
-14.016
-14
0.8354
0
2231
2328
4
Cosine
0.8354
-26.016
-26
0.9886
0
934
912
29
Cosine
0.9886
-6.047
-6
0.986
0
934
528
29
Cosine
0.986
-30.047
-30
0.9814
0
934
1277
29
Cosine
0.9814
24.0
24
0.8578
0
2025
2095
1
Cosine
0.8578
28.979
28
0.7619
0
499
396
102
Cosine
0.7619
-16.031
-16
0.8746
0
1618
1859
1
Cosine
0.8746
0.0
0
0.9807
0
1608
1631
2
Cosine
0.9807
-74.019
-74
0.9761
0
2221
2243
3
Cosine
0.9761
-148.038
-148
0.966
0
2221
2123
3
Cosine
0.966
-74.019
-74
0.9831
0
2221
2180
3
Cosine
0.9831
-0.999
0
0.9243
0
2221
2223
3
Cosine
0.9243
-75.018
-75
0.9116
0
2221
2244
3
Cosine
0.9116
-149.037
-149
0.9224
0
2221
2275
3
Cosine
0.9224
-148.038
-148
0.9846
0
2221
2276
3
Cosine
0.9846
-223.056
-223
0.9187
0
2221
2294
3
Cosine
0.9187
-222.057
-222
0.968
0
2221
2295
3
Cosine
0.968
-1.0
-1
0.8965
0
2306
2308
3
Cosine
0.8965
-296.076
-296
0.9101
0
2306
2224
3
Cosine
0.9101
-76.019
-76
0.8598
0
2306
2318
3
Cosine
0.8598
-222.057
-222
0.9508
0
2306
2245
3
Cosine
0.9508
-370.095
-370
0.8952
0
2306
2179
3
Cosine
0.8952
15.995
15
0.9813
0
989
622
9
Cosine
0.9813
19.969
19
0.9814
0
912
528
29
Cosine
0.9814
-56.063
-56
0.9769
0
912
1277
29
Cosine
0.9769
0.0
0
0.0
0
912
914
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98196
2.0
-28.031
-28
0.8963
0
1308
1150
1
Cosine
0.8963
-238.23
-238
0.8488
0
1308
2136
1
Cosine
0.8488
0.0
0
0.0
0
828
829
4
MS1 annotation
[M+NH4]+ [2M+2H]+2 dm/z=17.02666
4.0
-2.016
-2
0.8376
0
828
376
4
Cosine
0.8376
0.0
0
0.8797
0
828
472
4
Cosine
0.8797
341.132
341
0.8362
0
828
560
4
Cosine
0.8362
179.08
179
0.9371
0
828
661
4
Cosine
0.9371
0.0
0
0.0
0
828
823
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.98199
4.0
0.0
0
0.0
0
828
824
2
MS1 annotation
[2M+2H]+2 [M+K]+ dm/z=37.95592
4.0
0.0
0
0.0
0
277
278
126
MS1 annotation
[2M+2H]+2 [M+NH4]+ dm/z=17.02661
3.0
0.0
0
0.0
0
277
276
-1
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92929
3.0
21.985
21
0.8502
0
2095
1981
1
Cosine
0.8502
-57.987
-57
0.8351
0
1444
1823
3
Cosine
0.8351
-70.078
-70
0.7258
0
495
232
19
Cosine
0.7258
-42.047
-42
0.7131
0
495
291
19
Cosine
0.7131
13.089
13
0.7578
0
495
503
19
Cosine
0.7578
0.036
0
0.8512
0
495
535
19
Cosine
0.8512
-14.016
-14
0.7529
0
495
587
19
Cosine
0.7529
-276.209
-276
0.9842
0
1349
822
29
Cosine
0.9842
-250.193
-250
0.9919
0
1349
878
29
Cosine
0.9919
-220.146
-220
0.841
0
1349
1277
29
Cosine
0.841
192.149
192
0.7384
0
1206
1352
8
Cosine
0.7384
15.997
15
0.8406
0
1206
1202
8
Cosine
0.8406
15.998
15
0.8068
0
1206
1098
8
Cosine
0.8068
0.0
0
0.0
0
872
871
135
MS1 annotation
[M+H]+ [M+NH4]+ dm/z=17.02702
4.0
0.0
0
0.0
0
872
870
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98215
4.0
0.0
0
0.0
0
872
874
-1
MS1 annotation
[M+K]+ [M+H]+ dm/z=37.95624
4.0
12.0
12
0.9811
0
1982
2007
29
Cosine
0.9811
-16.031
-16
0.9857
0
1982
1828
29
Cosine
0.9857
-304.277
-304
0.9871
0
1982
822
29
Cosine
0.9871
-278.261
-278
0.9952
0
1982
878
29
Cosine
0.9952
-20.063
-20
0.9868
0
1982
1549
29
Cosine
0.9868
-2.016
-2
0.9954
0
1982
1875
29
Cosine
0.9954
-14.016
-14
0.9833
0
1982
1903
29
Cosine
0.9833
1.003
1
0.8941
0
2216
2210
21
Cosine
0.8941
-28.031
-28
0.9054
0
2216
2273
21
Cosine
0.9054
4.954
4
0.7509
0
2216
2212
21
Cosine
0.7509
-2.016
-2
0.8072
0
1082
925
63
Cosine
0.8072
228.03
228
0.9027
0
1383
1586
1
Cosine
0.9027
0.0
0
0.0
0
964
965
-1
MS1 annotation
[M+Na]+ [2M+H]+ dm/z=570.28736
3.0
-370.094
-370
0.8979
0
2224
1923
3
Cosine
0.8979
-148.038
-148
0.9737
0
2224
2131
3
Cosine
0.9737
-74.019
-74
0.9835
0
2224
2179
3
Cosine
0.9835
-73.018
-73
0.9062
0
2224
2180
3
Cosine
0.9062
-74.019
-74
0.9767
0
2224
2245
3
Cosine
0.9767
-26.016
-26
0.817
0
1093
1055
12
Cosine
0.817
0.0
0
0.8847
0
1673
1562
4
Cosine
0.8847
0.0
0
0.8524
0
592
471
45
Cosine
0.8524
0.0
0
0.0
0
592
591
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99243
3.0
-14.018
-14
0.7539
0
1845
1848
58
Cosine
0.7539
-28.031
-28
0.8967
0
1845
1843
58
Cosine
0.8967
0.0
0
0.9656
0
1845
1866
58
Cosine
0.9656
0.0
0
0.9533
0
1845
1921
58
Cosine
0.9533
45.058
45
0.8654
0
1845
1946
58
Cosine
0.8654
63.068
63
0.8234
0
1975
1971
4
Cosine
0.8234
-33.024
-33
0.8732
0
1975
2054
4
Cosine
0.8732
0.0
0
0.0
0
1975
1972
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99221
3.0
-19.042
-19
0.9101
0
2128
2328
4
Cosine
0.9101
37.053
37
0.9037
0
2128
1995
4
Cosine
0.9037
-21.058
-21
0.8587
0
2128
2253
4
Cosine
0.8587
0.0
0
0.0
0
2128
2126
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99261
2.0
74.037
74
0.9275
0
1811
1864
1
Cosine
0.9275
-40.031
-40
0.8636
0
1852
1750
1
Cosine
0.8636
17.027
17
0.9217
0
1946
1843
58
Cosine
0.9217
45.058
45
0.8357
0
1946
1921
58
Cosine
0.8357
45.058
45
0.8493
0
1946
1866
58
Cosine
0.8493
-8.005
-8
0.8657
0
603
636
8
Cosine
0.8657
-10.021
-10
0.7574
0
603
1352
8
Cosine
0.7574
-201.164
-201
0.7271
0
603
1223
8
Cosine
0.7271
-26.016
-26
0.8406
0
603
639
8
Cosine
0.8406
-201.164
-201
0.7263
0
603
1367
8
Cosine
0.7263
45.058
45
0.8983
0
570
569
26
Cosine
0.8983
-222.057
-222
0.9633
0
2243
2123
3
Cosine
0.9633
-148.038
-148
0.976
0
2243
2180
3
Cosine
0.976
-73.021
-73
0.9005
0
2243
2223
3
Cosine
0.9005
-0.999
0
0.9174
0
2243
2244
3
Cosine
0.9174
-75.018
-75
0.9401
0
2243
2275
3
Cosine
0.9401
-74.019
-74
0.9879
0
2243
2276
3
Cosine
0.9879
-149.037
-149
0.9378
0
2243
2294
3
Cosine
0.9378
-222.057
-222
0.9066
0
2243
2308
3
Cosine
0.9066
0.0
0
0.7463
0
1207
1223
8
Cosine
0.7463
5.974
5
0.8849
0
393
1287
23
Cosine
0.8849
-14.016
-14
0.7354
0
393
463
23
Cosine
0.7354
0.0
0
0.0
0
393
395
78
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98219
2.0
-222.057
-222
0.9709
0
2223
2294
3
Cosine
0.9709
-74.019
-74
0.9669
0
2223
2244
3
Cosine
0.9669
-148.038
-148
0.9755
0
2223
2275
3
Cosine
0.9755
-149.036
-149
0.9018
0
2223
2123
3
Cosine
0.9018
-75.017
-75
0.9261
0
2223
2180
3
Cosine
0.9261
0.0
0
0.0
0
278
276
-1
MS1 annotation
[2M+2H]+2 [M+K]+ dm/z=37.9559
3.0
-1.003
-1
0.8185
0
1933
1934
69
Cosine
0.8185
-211.194
-211
0.8858
0
1562
2112
4
Cosine
0.8858
-75.072
-75
0.8421
0
1562
1204
4
Cosine
0.8421
-227.189
-227
0.8605
0
1562
1737
4
Cosine
0.8605
-4.032
-4
0.99
0
1828
2007
29
Cosine
0.99
-262.229
-262
0.9867
0
1828
878
29
Cosine
0.9867
-4.031
-4
0.9948
0
1828
1549
29
Cosine
0.9948
-2.016
-2
0.9894
0
1828
1650
29
Cosine
0.9894
-14.016
-14
0.9884
0
1828
1875
29
Cosine
0.9884
-2.016
-2
0.994
0
1828
1903
29
Cosine
0.994
9.984
9
0.9935
0
1828
1969
29
Cosine
0.9935
-28.031
-28
0.9065
0
2161
2085
89
Cosine
0.9065
-2.016
-2
0.8985
0
236
249
40
Cosine
0.8985
385.319
385
0.9238
0
1117
1179
28
Cosine
0.9238
-252.246
-252
0.9924
0
878
1969
29
Cosine
0.9924
-264.245
-264
0.9875
0
878
1903
29
Cosine
0.9875
-276.245
-276
0.9996
0
878
1875
29
Cosine
0.9996
-26.016
-26
0.9923
0
878
822
29
Cosine
0.9923
-258.198
-258
0.9908
0
878
1549
29
Cosine
0.9908
-2.015
-2
0.8153
0
1940
2000
104
Cosine
0.8153
0.0
0
0.0
0
1940
1939
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99246
2.0
-34.005
-34
0.9887
0
1103
885
9
Cosine
0.9887
0.0
0
0.9919
0
1103
1193
9
Cosine
0.9919
12.924
12
0.9881
0
1103
571
9
Cosine
0.9881
-18.01
-18
0.9941
0
1103
721
9
Cosine
0.9941
-277.126
-277
0.9905
0
1103
1842
9
Cosine
0.9905
250.979
250
0.992
0
1103
865
9
Cosine
0.992
-259.182
-259
0.9854
0
1794
884
9
Cosine
0.9854
13.979
13
0.7332
0
1086
734
79
Cosine
0.7332
0.0
0
0.0
0
1086
1087
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98189
3.0
-148.038
-148
0.9276
0
2308
2276
3
Cosine
0.9276
-74.019
-74
0.94
0
2308
2295
3
Cosine
0.94
-75.018
-75
0.9297
0
2308
2318
3
Cosine
0.9297
-98.091
-98
0.8824
0
1886
1753
1
Cosine
0.8824
-2.016
-2
0.9282
0
1886
1774
1
Cosine
0.9282
21.984
21
0.862
0
1520
1750
1
Cosine
0.862
-16.031
-16
0.8959
0
1520
1745
1
Cosine
0.8959
-4.031
-4
0.8663
0
1520
1800
1
Cosine
0.8663
24.0
24
0.8777
0
1520
1612
1
Cosine
0.8777
21.984
21
0.7662
0
1507
1705
7
Cosine
0.7662
-20.062
-20
0.8564
0
1507
1857
7
Cosine
0.8564
0.0
0
0.0
0
1507
1506
-1
MS1 annotation
[M+Na]+ [M+K]+ dm/z=15.97395
3.0
-4.031
-4
0.7002
0
1654
1470
7
Cosine
0.7002
0.0
0
0.0
0
1981
1980
51
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95501
2.0
17.028
17
0.8893
0
796
582
14
Cosine
0.8893
-17.028
-17
0.823
0
796
798
14
Cosine
0.823
-56.062
-56
0.9013
0
1390
1687
19
Cosine
0.9013
-42.047
-42
0.7315
0
1390
1099
19
Cosine
0.7315
-28.031
-28
0.9095
0
1390
1514
19
Cosine
0.9095
60.021
60
0.7904
0
917
604
19
Cosine
0.7904
44.026
44
0.8677
0
917
932
19
Cosine
0.8677
15.995
15
0.7867
0
917
1146
19
Cosine
0.7867
77.048
77
0.7037
0
917
1160
19
Cosine
0.7037
0.0
0
0.9934
0
1107
1185
4
Cosine
0.9934
17.027
17
0.9151
0
1107
264
4
Cosine
0.9151
17.027
17
0.9157
0
1107
651
4
Cosine
0.9157
17.027
17
0.8933
0
1107
864
4
Cosine
0.8933
-17.027
-17
0.9123
0
1107
1121
4
Cosine
0.9123
-17.027
-17
0.9113
0
1107
1180
4
Cosine
0.9113
-42.047
-42
0.8972
0
681
429
19
Cosine
0.8972
0.0
0
0.0
0
1705
1706
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95508
2.0
-34.005
-34
0.711
0
897
1190
9
Cosine
0.711
-2.015
-2
0.9902
0
1650
1793
29
Cosine
0.9902
-4.031
-4
0.9916
0
1650
1903
29
Cosine
0.9916
-16.032
-16
0.9878
0
1650
1875
29
Cosine
0.9878
21.984
21
0.9913
0
1650
1900
29
Cosine
0.9913
-2.016
-2
0.9927
0
1650
1549
29
Cosine
0.9927
0.0
0
0.0
0
1680
1666
20
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98192
2.0
14.018
14
0.779
0
1866
1848
58
Cosine
0.779
-28.031
-28
0.8898
0
1866
1843
58
Cosine
0.8898
0.0
0
0.9857
0
1866
1921
58
Cosine
0.9857
73.089
73
0.853
0
471
419
45
Cosine
0.853
-14.016
-14
0.7581
0
2390
2389
41
Cosine
0.7581
-45.058
-45
0.8979
0
1791
1801
81
Cosine
0.8979
-14.016
-14
0.9018
0
2098
2066
43
Cosine
0.9018
0.0
0
0.0
0
2098
2101
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98164
2.0
15.011
15
0.888
0
1391
860
4
Cosine
0.888
59.984
59
0.9289
0
1391
1056
4
Cosine
0.9289
12.995
12
0.8419
0
1391
1212
4
Cosine
0.8419
-311.132
-311
0.9974
0
1842
885
9
Cosine
0.9974
-277.126
-277
0.9909
0
1842
1193
9
Cosine
0.9909
-264.202
-264
0.997
0
1842
571
9
Cosine
0.997
-295.137
-295
0.9972
0
1842
721
9
Cosine
0.9972
-26.148
-26
0.9952
0
1842
865
9
Cosine
0.9952
284.984
284
0.993
0
865
885
9
Cosine
0.993
250.979
250
0.9925
0
865
1193
9
Cosine
0.9925
-238.055
-238
0.9927
0
865
571
9
Cosine
0.9927
-268.989
-268
0.9977
0
865
721
9
Cosine
0.9977
-28.031
-28
0.8645
0
232
291
19
Cosine
0.8645
63.069
63
0.842
0
1994
1993
4
Cosine
0.842
-35.037
-35
0.8532
0
1994
1995
4
Cosine
0.8532
-19.043
-19
0.8495
0
1994
2253
4
Cosine
0.8495
-0.023
0
0.9783
0
259
302
61
Cosine
0.9783
0.0
0
0.9637
0
259
1188
61
Cosine
0.9637
-13.907
-13
0.8325
0
259
2339
61
Cosine
0.8325
0.0
0
0.0
0
340
342
2
MS1 annotation
[M+H-H2O]+ [M+K]+ dm/z=55.96649
3.0
-2.016
-2
0.8427
0
1352
636
8
Cosine
0.8427
15.995
15
0.8884
0
1352
639
8
Cosine
0.8884
208.146
208
0.823
0
1352
1098
8
Cosine
0.823
181.095
181
0.9225
0
2154
2211
22
Cosine
0.9225
0.0
0
0.0
0
2154
2155
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95555
2.0
-1.003
-1
0.806
0
1890
1892
87
Cosine
0.806
-200.102
-200
0.8237
0
2290
2211
22
Cosine
0.8237
-73.02
-73
0.929
0
2244
2276
3
Cosine
0.929
-223.056
-223
0.89
0
2244
2123
3
Cosine
0.89
-74.019
-74
0.9789
0
2244
2275
3
Cosine
0.9789
-147.039
-147
0.9175
0
2244
2295
3
Cosine
0.9175
2.016
2
0.7756
0
564
507
70
Cosine
0.7756
15.995
15
0.7802
0
1980
2190
51
Cosine
0.7802
18.01
18
0.8497
0
1995
2328
4
Cosine
0.8497
0.0
0
0.8261
0
1995
2048
4
Cosine
0.8261
15.995
15
0.9488
0
1995
2253
4
Cosine
0.9488
28.031
28
0.8346
0
1995
1993
4
Cosine
0.8346
324.106
324
0.8712
0
1441
1586
1
Cosine
0.8712
46.989
46
0.8531
0
1056
1212
4
Cosine
0.8531
-286.266
-286
0.8592
0
2112
1204
4
Cosine
0.8592
15.995
15
0.937
0
2112
1737
4
Cosine
0.937
-52.067
-52
0.9254
0
2112
2050
4
Cosine
0.9254
17.027
17
0.8347
0
1385
1386
4
Cosine
0.8347
0.0
0
0.0
0
1385
1381
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95527
4.0
14.018
14
0.7745
0
1921
1848
58
Cosine
0.7745
-28.031
-28
0.8805
0
1921
1843
58
Cosine
0.8805
-222.057
-222
0.9733
0
2245
2131
3
Cosine
0.9733
-13.053
-13
0.714
0
535
503
19
Cosine
0.714
0.0
0
0.0
0
535
538
-1
MS1 annotation
[M+Na]+ [2M+2H]+2 dm/z=21.98207
2.0
-28.028
-28
0.8732
0
2054
2056
4
Cosine
0.8732
-42.05
-42
0.7068
0
1848
1843
58
Cosine
0.7068
0.0
0
0.0
0
1857
1859
1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95523
2.0
-2.008
-2
0.8626
0
2194
2191
1
Cosine
0.8626
-262.229
-262
0.9315
0
2248
1661
1
Cosine
0.9315
-260.213
-260
0.897
0
2248
1787
1
Cosine
0.897
-1.011
-1
0.9613
0
2248
2191
1
Cosine
0.9613
-16.032
-16
0.922
0
2248
2309
1
Cosine
0.922
-4.031
-4
0.8575
0
1864
1612
1
Cosine
0.8575
-2.016
-2
0.9253
0
1864
1750
1
Cosine
0.9253
-74.019
-74
0.9954
0
2275
2294
3
Cosine
0.9954
0.999
0
0.9361
0
2275
2276
3
Cosine
0.9361
-223.056
-223
0.9124
0
2275
2180
3
Cosine
0.9124
-73.02
-73
0.9393
0
2275
2295
3
Cosine
0.9393
-222.057
-222
0.9146
0
2275
2318
3
Cosine
0.9146
0.0
0
0.0
0
2211
2213
-1
MS1 annotation
[M+Na]+ [M+H-H2O]+ dm/z=39.99231
2.0
-28.034
-28
0.8197
0
1307
1179
28
Cosine
0.8197
-17.044
-17
0.8893
0
2191
2309
1
Cosine
0.8893
-261.217
-261
0.8868
0
2191
1661
1
Cosine
0.8868
0.0
0
0.9633
0
2392
2378
55
Cosine
0.9633
0.0
0
0.8732
0
2392
2386
55
Cosine
0.8732
0.0
0
0.8596
0
1245
1259
25
Cosine
0.8596
145.026
145
0.8854
0
757
836
56
Cosine
0.8854
61.052
61
0.7551
0
949
932
19
Cosine
0.7551
-89.084
-89
0.738
0
949
1146
19
Cosine
0.738
-45.01
-45
0.7518
0
949
429
19
Cosine
0.7518
-28.031
-28
0.9859
0
949
1160
19
Cosine
0.9859
0.0
0
0.0
0
949
947
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98179
3.0
2.016
2
0.8623
0
2328
2253
4
Cosine
0.8623
-18.01
-18
0.8277
0
636
639
8
Cosine
0.8277
-210.162
-210
0.764
0
636
1098
8
Cosine
0.764
15.994
15
0.8493
0
2048
2253
4
Cosine
0.8493
-0.0
0
0.8282
0
503
330
19
Cosine
0.8282
0.0
0
0.0
0
503
492
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99245
4.0
-70.078
-70
0.7678
0
1099
1514
19
Cosine
0.7678
0.0
0
0.9222
0
1490
1418
33
Cosine
0.9222
0.0
0
0.0
0
1774
1775
7
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95539
2.0
-175.149
-175
0.7932
0
1223
639
8
Cosine
0.7932
17.003
17
0.7691
0
1223
1098
8
Cosine
0.7691
-0.0
0
0.8308
0
1223
1367
8
Cosine
0.8308
-13.884
-13
0.8199
0
2339
302
61
Cosine
0.8199
-13.907
-13
0.8428
0
2339
1188
61
Cosine
0.8428
-28.031
-28
0.9668
0
817
1096
1
Cosine
0.9668
-2.016
-2
0.8428
0
1212
1330
4
Cosine
0.8428
0.0
0
0.8884
0
1212
1204
4
Cosine
0.8884
2.016
2
0.852
0
1212
860
4
Cosine
0.852
13.979
13
0.9625
0
832
1004
1
Cosine
0.9625
176.032
176
0.9373
0
832
1150
1
Cosine
0.9373
-28.031
-28
0.9944
0
1101
916
133
Cosine
0.9944
-74.019
-74
0.9784
0
2179
2131
3
Cosine
0.9784
-296.075
-296
0.9132
0
2179
1923
3
Cosine
0.9132
-73.018
-73
0.8966
0
2179
2123
3
Cosine
0.8966
-0.037
0
0.8427
0
242
342
2
Cosine
0.8427
162.053
162
0.9135
0
1772
1859
1
Cosine
0.9135
0.0
0
0.9291
0
582
798
14
Cosine
0.9291
9.081
9
0.854
0
855
971
65
Cosine
0.854
14.052
14
0.7205
0
1482
1658
2
Cosine
0.7205
-42.011
-42
0.8389
0
953
1065
83
Cosine
0.8389
0.0
0
0.0
0
953
957
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95528
2.0
-296.076
-296
0.9492
0
2123
2276
3
Cosine
0.9492
-370.095
-370
0.9338
0
2123
2295
3
Cosine
0.9338
-74.019
-74
0.9678
0
2123
2180
3
Cosine
0.9678
-36.094
-36
0.9947
0
1277
528
29
Cosine
0.9947
-14.016
-14
0.9761
0
884
885
9
Cosine
0.9761
-17.027
-17
0.8366
0
472
829
4
Cosine
0.8366
0.0
0
0.0
0
472
475
-1
MS1 annotation
[M+Na]+ [M+H-H2O]+ dm/z=39.99258
2.0
0.0
0
0.0
0
824
823
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97393
4.0
0.0
0
0.0
0
824
829
4
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92926
4.0
-27.028
-27
0.869
0
2273
2210
21
Cosine
0.869
31.99
31
0.792
0
99
118
49
Cosine
0.792
15.995
15
0.8286
0
99
83
49
Cosine
0.8286
0.0
0
0.0
0
99
92
-1
MS1 annotation
[M+H]+ [M+NH4]+ dm/z=17.02621
2.0
21.969
21
0.7984
0
428
734
79
Cosine
0.7984
44.026
44
0.848
0
1993
2253
4
Cosine
0.848
0.0
0
0.8565
0
1098
1202
8
Cosine
0.8565
-192.151
-192
0.8064
0
1098
639
8
Cosine
0.8064
17.003
17
0.7626
0
1098
1367
8
Cosine
0.7626
0.0
0
0.0
0
1418
1417
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99252
2.0
46.929
46
0.9982
0
885
571
9
Cosine
0.9982
15.995
15
0.9953
0
885
721
9
Cosine
0.9953
-34.005
-34
0.9948
0
885
1193
9
Cosine
0.9948
12.924
12
0.9934
0
1193
571
9
Cosine
0.9934
-18.01
-18
0.994
0
1193
721
9
Cosine
0.994
0.0
0
0.0
0
83
88
-1
MS1 annotation
[M+NH4]+ [M+H]+ dm/z=17.02638
2.0
-18.047
-18
0.8842
0
1450
1745
1
Cosine
0.8842
-6.047
-6
0.8851
0
1450
1800
1
Cosine
0.8851
21.984
21
0.894
0
1450
1612
1
Cosine
0.894
162.053
162
0.8745
0
1584
1706
1
Cosine
0.8745
-2.016
-2
0.8647
0
2330
2324
1
Cosine
0.8647
26.015
26
0.8623
0
2330
2331
1
Cosine
0.8623
0.0
0
0.0
0
1386
1381
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98182
4.0
324.105
324
0.8352
0
560
829
4
Cosine
0.8352
162.052
162
0.8929
0
560
661
4
Cosine
0.8929
0.0
0
0.0
0
560
567
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95533
2.0
24.0
24
0.9967
0
1793
1900
29
Cosine
0.9967
162.053
162
0.9419
0
661
829
4
Cosine
0.9419
0.0
0
0.0
0
661
655
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95521
3.0
0.0
0
0.0
0
661
676
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92927
3.0
-28.031
-28
0.8233
0
1687
1514
19
Cosine
0.8233
28.031
28
0.8827
0
365
651
4
Cosine
0.8827
14.016
14
0.9506
0
365
812
4
Cosine
0.9506
28.031
28
0.8917
0
365
864
4
Cosine
0.8917
28.031
28
0.8854
0
365
1180
4
Cosine
0.8854
0.0
0
0.9031
0
365
1268
4
Cosine
0.9031
14.016
14
0.8905
0
812
864
4
Cosine
0.8905
14.016
14
0.8863
0
812
1180
4
Cosine
0.8863
-14.016
-14
0.906
0
812
651
4
Cosine
0.906
-14.016
-14
0.8863
0
812
1268
4
Cosine
0.8863
-26.016
-26
0.9157
0
1821
1750
1
Cosine
0.9157
-75.018
-75
0.942
0
2276
2294
3
Cosine
0.942
-222.057
-222
0.973
0
2276
2180
3
Cosine
0.973
-74.019
-74
0.985
0
2276
2295
3
Cosine
0.985
-621.504
-621
0.7661
0
1076
1849
57
Cosine
0.7661
0.0
0
0.0
0
829
823
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95533
4.0
34.005
34
0.8614
0
620
1330
4
Cosine
0.8614
17.951
17
0.8872
0
620
554
4
Cosine
0.8872
15.994
15
0.7757
0
35
27
49
Cosine
0.7757
33.021
33
0.7581
0
1160
932
19
Cosine
0.7581
61.053
61
0.7518
0
1160
1146
19
Cosine
0.7518
0.0
0
0.0
0
871
870
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95513
4.0
0.0
0
0.0
0
871
874
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92922
4.0
19.954
19
0.7145
0
1773
1666
20
Cosine
0.7145
2.015
2
0.8372
0
1773
1907
20
Cosine
0.8372
-222.056
-222
0.9518
0
1923
2131
3
Cosine
0.9518
-74.019
-74
0.8723
0
1923
1823
3
Cosine
0.8723
18.011
18
0.8138
0
693
1133
16
Cosine
0.8138
-0.045
0
0.917
0
641
354
30
Cosine
0.917
0.0
0
0.0
0
641
640
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.98188
2.0
0.024
0
0.962
0
302
1188
61
Cosine
0.962
-45.058
-45
0.8032
0
740
736
114
Cosine
0.8032
17.027
17
0.8893
0
864
1185
4
Cosine
0.8893
0.0
0
0.9776
0
864
264
4
Cosine
0.9776
0.0
0
0.9767
0
864
651
4
Cosine
0.9767
0.0
0
0.9723
0
864
1121
4
Cosine
0.9723
0.0
0
0.9794
0
864
1180
4
Cosine
0.9794
0.0
0
0.0
0
1179
1178
28
MS1 annotation
[M+Na]+ [M+K]+ dm/z=15.97387
2.0
0.0
0
0.0
0
925
926
-1
MS1 annotation
[M+Na]+ [2M+2H]+2 dm/z=21.98206
2.0
0.0
0
0.0
0
1384
1381
-1
MS1 annotation
[2M+H]+ [M+Na]+ dm/z=315.3526
4.0
-62.065
-62
0.7439
0
1564
1565
101
Cosine
0.7439
21.969
21
0.792
0
1666
1907
20
Cosine
0.792
0.0
0
0.0
0
1843
1844
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95522
3.0
-2.016
-2
0.8877
0
1750
1612
1
Cosine
0.8877
17.027
17
0.9096
0
651
1185
4
Cosine
0.9096
0.0
0
0.9522
0
651
1121
4
Cosine
0.9522
0.0
0
0.9746
0
651
1180
4
Cosine
0.9746
0.0
0
0.9599
0
651
264
4
Cosine
0.9599
24.0
24
0.9941
0
1875
1969
29
Cosine
0.9941
12.0
12
0.9872
0
1875
1903
29
Cosine
0.9872
-302.261
-302
0.9913
0
1875
822
29
Cosine
0.9913
-18.047
-18
0.9912
0
1875
1549
29
Cosine
0.9912
-4.031
-4
0.878
0
1586
1787
1
Cosine
0.878
0.0
0
0.0
0
1586
1587
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95501
2.0
0.0
0
0.0
0
734
728
-1
MS1 annotation
[2M+2H]+2 [M+Na]+ dm/z=21.9818
2.0
0.0
0
0.0
0
2136
2127
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95513
3.0
-297.075
-297
0.9105
0
2180
2294
3
Cosine
0.9105
-296.076
-296
0.9679
0
2180
2295
3
Cosine
0.9679
21.984
21
0.8776
0
959
627
123
Cosine
0.8776
0.0
0
0.0
0
959
958
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95537
2.0
-238.229
-238
0.9221
0
2324
1894
1
Cosine
0.9221
26.015
26
0.958
0
2324
2322
1
Cosine
0.958
0.999
0
0.9355
0
2294
2295
3
Cosine
0.9355
-148.038
-148
0.8933
0
2294
2318
3
Cosine
0.8933
17.027
17
0.9063
0
1121
1185
4
Cosine
0.9063
-42.047
-42
0.9024
0
1121
1127
4
Cosine
0.9024
-14.016
-14
0.8678
0
1121
241
4
Cosine
0.8678
0.0
0
0.9949
0
1121
264
4
Cosine
0.9949
0.0
0
0.9704
0
1121
1180
4
Cosine
0.9704
30.934
30
0.9945
0
721
571
9
Cosine
0.9945
21.984
21
0.8608
0
1769
1553
1
Cosine
0.8608
-42.047
-42
0.9085
0
1127
264
4
Cosine
0.9085
-8.063
-8
0.9945
0
2007
1549
29
Cosine
0.9945
-2.016
-2
0.9942
0
2007
1903
29
Cosine
0.9942
162.053
162
0.8865
0
1553
1612
1
Cosine
0.8865
0.0
0
0.0
0
1553
1555
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95517
4.0
0.0
0
0.0
0
1553
1556
-1
MS1 annotation
[M-H+2Na]+ [M+NH4]+ dm/z=26.9373
4.0
-73.017
-73
0.8899
0
2089
2131
3
Cosine
0.8899
-26.016
-26
0.9866
0
1900
1903
29
Cosine
0.9866
19.969
19
0.9876
0
1900
1549
29
Cosine
0.9876
-278.261
-278
0.9831
0
1969
822
29
Cosine
0.9831
-112.125
-112
0.7652
0
253
932
19
Cosine
0.7652
-140.156
-140
0.7892
0
253
1146
19
Cosine
0.7892
-264.245
-264
0.8995
0
1894
2322
1
Cosine
0.8995
-149.037
-149
0.9101
0
2318
2295
3
Cosine
0.9101
-0.0
0
0.8842
0
1330
860
4
Cosine
0.8842
0.0
0
0.0
0
2190
2193
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97424
3.0
-163.016
-163
0.956
0
70
117
90
Cosine
0.956
0.0
0
0.9232
0
2386
2378
55
Cosine
0.9232
162.053
162
0.724
0
627
705
123
Cosine
0.724
0.0
0
0.0
0
1065
1058
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95513
4.0
0.0
0
0.0
0
1065
1066
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92914
4.0
-40.031
-40
0.868
0
1745
1612
1
Cosine
0.868
12.0
12
0.8757
0
1745
1800
1
Cosine
0.8757
-180.248
-180
0.873
0
1745
2309
1
Cosine
0.873
-6.047
-6
0.9991
0
1549
1903
29
Cosine
0.9991
17.027
17
0.9066
0
1180
1185
4
Cosine
0.9066
0.0
0
0.9753
0
1180
264
4
Cosine
0.9753
0.0
0
0.0
0
860
846
-1
MS1 annotation
[M+H-H2O]+ [M+Na]+ dm/z=39.99248
2.0
0.0
0
0.0
0
836
837
56
MS1 annotation
[M+H-H2O]+ [M+NH4]+ dm/z=35.03724
2.0
0.0
0
0.0
0
798
801
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92941
2.0
-28.031
-28
0.9247
0
1146
932
19
Cosine
0.9247
30.011
30
0.9098
0
117
125
90
Cosine
0.9098
17.027
17
0.9122
0
264
1185
4
Cosine
0.9122
68.062
68
0.8858
0
1737
2050
4
Cosine
0.8858
-56.102
-56
0.9801
0
726
571
9
Cosine
0.9801
-28.031
-28
0.9405
0
1612
1800
1
Cosine
0.9405
0.0
0
0.0
0
1612
1614
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95543
2.0
0.0
0
0.0
0
705
717
-1
MS1 annotation
[M+Na]+ [M+NH4]+ dm/z=4.95533
2.0
162.053
162
0.9351
0
1004
1150
1
Cosine
0.9351
0.0
0
0.0
0
78
81
-1
MS1 annotation
[M+H-H2O]+ [M+NH4]+ dm/z=35.03719
2.0
0.0
0
0.0
0
1372
1371
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92927
2.0
0.0
0
0.0
0
1776
1777
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95517
2.0
0.0
0
0.0
0
1996
1998
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97313
2.0
0.0
0
0.0
0
1321
1322
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.9553
2.0
0.0
0
0.0
0
904
896
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97393
3.0
0.0
0
0.0
0
389
390
-1
MS1 annotation
[M+H]+ [M+NH4]+ dm/z=17.02658
2.0
0.0
0
0.0
0
432
436
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98197
2.0
0.0
0
0.0
0
1000
998
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.9739
2.0
0.0
0
0.0
0
870
874
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97409
4.0
0.0
0
0.0
0
492
487
-1
MS1 annotation
[M+Na]+ [M+K]+ dm/z=15.97381
4.0
0.0
0
0.0
0
1085
1087
-1
MS1 annotation
[M+Na]+ [M+K]+ dm/z=15.97401
3.0
0.0
0
0.0
0
1406
1407
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97392
3.0
0.0
0
0.0
0
480
464
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98189
2.0
0.0
0
0.0
0
905
900
-1
MS1 annotation
[M+K]+ [M+NH4]+ dm/z=20.92947
2.0
0.0
0
0.0
0
789
790
-1
MS1 annotation
[M+H]+ [M+Na]+ dm/z=21.98197
2.0
0.0
0
0.0
0
767
765
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97386
4.0
0.0
0
0.0
0
767
768
-1
MS1 annotation
[M+NH4]+ [M+K]+ dm/z=20.92923
4.0
0.0
0
0.0
0
1438
1436
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95554
2.0
0.0
0
0.0
0
2049
2051
-1
MS1 annotation
[M+Na]+ [M+H]+ dm/z=21.98212
2.0
0.0
0
0.0
0
655
676
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97406
3.0
0.0
0
0.0
0
1058
1066
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97402
4.0
0.0
0
0.0
0
544
547
-1
MS1 annotation
[M+K]+ [M+Na]+ dm/z=15.97389
2.0
0.0
0
0.0
0
765
768
-1
MS1 annotation
[M+NH4]+ [M+Na]+ dm/z=4.95536
4.0