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ms2_match.txt
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ms2_match.txt
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ATTRIBUTE_sample_type_group1 ATTRIBUTE_sample_type_group2 ATTRIBUTE_sample_type_group3 Annotated Adduct Features ID Best Ion Correlated Features Group ID G1 G2 G3 G4 G5 G6 GNPSGROUP:achene GNPSGROUP:algae GNPSGROUP:animal GNPSGROUP:complex GNPSGROUP:dairy GNPSGROUP:egg GNPSGROUP:fleshy fruit GNPSGROUP:fruit GNPSGROUP:fungi GNPSGROUP:game meat GNPSGROUP:gastropod GNPSGROUP:grain/grass GNPSGROUP:honey GNPSGROUP:insect GNPSGROUP:invertebrate GNPSGROUP:legume GNPSGROUP:meat GNPSGROUP:mineral GNPSGROUP:not collected GNPSGROUP:not provided GNPSGROUP:nut GNPSGROUP:plant GNPSGROUP:poultry GNPSGROUP:reptile GNPSGROUP:sap GNPSGROUP:seafood GNPSGROUP:seaweed GNPSGROUP:seed GNPSGROUP:soap GNPSGROUP:sugar GNPSGROUP:supplement GNPSGROUP:vegetable/herb GNPSGROUP:water GNPSLinkout_Cluster GNPSLinkout_Network INCHI LibraryID MQScore MS2 Verification Comment RTConsensus RTMean RTStdErr Smiles SpectrumID SumPeakIntensity UniqueFileSourcesCount cluster index componentindex neutral M mass number of spectra parent mass precursor charge precursor mass sum(precursor intensity)
"fungi,algae,plant,animal" "fruit,fungi,algae,animal" "algae,fleshy fruit,seaweed,fungi,dairy" 0 0 0 0 0 0 0 350682.6827 371134.5664 0 1113403.699 0 108800.7569 108800.7569 44505.32383 0 0 0 0 0 0 0 0 0 0 0 0 108800.7569 0 0 0 0 350682.6827 0 0 0 0 0 0 "https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=096df6e409a14363ab59cba2fd530e80&view=view_all_clusters_withID&show=true#{""main.cluster index_lowerinput"":""1.0"",""main.cluster index_upperinput"":""1.0""}" https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=6&task=096df6e409a14363ab59cba2fd530e80&show=true N/A Spectral Match to 3.beta.-Hydroxy-5-cholenoic acid from NIST14 N/A 6.1091 6.1091 0 N/A N/A 5504981.929 7 3 6 7 230.2476 1 230.2476 5504981.929
"fungi,plant,animal" "fruit,fungi,animal" "fleshy fruit,fungi,honey,dairy" 0 0 0 0 0 0 0 0 605688.934 0 1739539.412 0 518945.9818 518945.9818 128470.8033 0 0 0 77527.38967 0 0 0 0 0 0 0 0 518945.9818 0 0 0 0 0 0 0 0 0 0 0 "https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=096df6e409a14363ab59cba2fd530e80&view=view_all_clusters_withID&show=true#{""main.cluster index_lowerinput"":""2.0"",""main.cluster index_upperinput"":""2.0""}" This Node is a Singleton N/A Spectral Match to Palmitic acid ethyl ester from NIST14 N/A 0.2616 0.2616 0 N/A N/A 10507126.65 15 4 -1 15 381.0796 1 381.0796 10507126.65
animal animal "honey,dairy" 0 0 0 0 0 0 0 0 736410.3824 0 2192431.97 0 0 0 0 0 0 0 16799.17733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 "https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=096df6e409a14363ab59cba2fd530e80&view=view_all_clusters_withID&show=true#{""main.cluster index_lowerinput"":""3.0"",""main.cluster index_upperinput"":""3.0""}" https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=096df6e409a14363ab59cba2fd530e80&show=true N/A "NCGC00380522-01_C20H30O4_1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-7-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-9-oxo-" 0.982019 0.3455 0.3455 0 CC(C)C\1(O)CCC2\C(=C1)C(=O)CC3C2(C)CCCC3(C)C(O)=O CCMSLIB00003139769 6627693.442 4 2 10 4 685.24 1 685.24 6627693.442