diff --git a/spec2vec/Test-ComponentIndex/Reset_ComponentIndex.py b/spec2vec/Test-ComponentIndex/Reset_ComponentIndex.py new file mode 100644 index 00000000..ad1dfe08 --- /dev/null +++ b/spec2vec/Test-ComponentIndex/Reset_ComponentIndex.py @@ -0,0 +1,15 @@ +import networkx as nx + +G = nx.read_graphml('SPEC2VEC-1f01c492-download_graphml-main.graphml') + +component_index = 0 + +for component in nx.connected_components(G): + component_index += 1 + for node in component: + if len(component) == 1: + G.node[node]['componentindex'] = "-1" + else: + G.node[node]['componentindex'] = str(component_index) + +nx.write_graphml(G, 'output_graphml.graphml') \ No newline at end of file diff --git a/spec2vec/Test-ComponentIndex/SPEC2VEC-1f01c492-download_graphml-main.graphml b/spec2vec/Test-ComponentIndex/SPEC2VEC-1f01c492-download_graphml-main.graphml new file mode 100644 index 00000000..ead9e6c7 --- /dev/null +++ b/spec2vec/Test-ComponentIndex/SPEC2VEC-1f01c492-download_graphml-main.graphml @@ -0,0 +1,54263 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.8146 + 5 + 0 + Feature Node + N/A + 1249081.4520805678 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5304.0","main.cluster index_upperinput":"5304.0"} + 5304 + 16.8146 + -1 + This Node is a Singleton + N/A + 448.2309 + N/A + 0.0 + 448.2309 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.9951 + 5 + 0 + Feature Node + N/A + 7301878.409146197 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2753.0","main.cluster index_upperinput":"2753.0"} + 2753 + 14.9951 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 447.0923 + N/A + 0.0 + 447.0923 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9183 + 1 + 0 + Feature Node + N/A + 347111.6661663127 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"60.0","main.cluster index_upperinput":"60.0"} + 60 + 0.9183 + -1 + This Node is a Singleton + N/A + 217.0143 + N/A + 0.0 + 217.0143 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.666 + 4 + 0 + Feature Node + N/A + 1159265.2781364343 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4974.0","main.cluster index_upperinput":"4974.0"} + 4974 + 15.666 + -1 + This Node is a Singleton + N/A + 429.1529 + N/A + 0.0 + 429.1529 + + + 23 + 0.8296309999999999 + CCMSLIB00003134511 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134511 + 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 + QQQ + 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 + Spectral Match to 13-Docosenamide, (Z)- from NIST14 + CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134511 + 11 + 3.2471200000000002 + Feature Node + N/A + 23 + 0.0 + 0.0 + Data deposited by eriche + Spectral Match to 13-Docosenamide, (Z)- from NIST14 + Positive + Data deposited by eriche + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"28.0","main.cluster index_upperinput":"28.0"} + 3.2471200000000002 + 3 + CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N + Data from Piel + 3 + 338.3421 + CCMSLIB00003134511 + 338.3421 + 0.0 + Data from Piel + 13916293.609778142 + QQQ + Isolated + 0.00109863 + M+H + N/A + ESI + Positive + 31.7587 + 9 + 0.8296309999999999 + 0.0 + Isolated + 28 + 0.00109863 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.7587 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.0319 + 8 + 0 + Feature Node + N/A + 1166808.1132334797 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1410.0","main.cluster index_upperinput":"1410.0"} + 1410 + 33.0319 + -1 + This Node is a Singleton + N/A + 481.3554 + N/A + 0.0 + 481.3554 + + + 17 + 0.890516 + CCMSLIB00000847746 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000847746 + InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1 + 0 + Maxis II HD Q-TOF Bruker + InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1 + 0.0 + NCGC00385512-01!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one + COC1=C(O)C=C(C=C1)C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000847746 + 8 + 2.68341 + Feature Node + N/A + 17 + 0.0 + 0.0 + lfnothias + NCGC00385512-01!5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one + positive + lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4503.0","main.cluster index_upperinput":"4503.0"} + 2.68341 + 1 + COC1=C(O)C=C(C=C1)C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2 + Jadhav/Dorrestein + 1 + 523.1454 + CCMSLIB00000847746 + 523.1454 + 0.0 + Jadhav/Dorrestein + 7459719.001855942 + Maxis II HD Q-TOF Bruker + isolated + 0.00140381 + M+H + N/A + LC-ESI + positive + 17.7713 + 5 + 0.890516 + 0.0 + isolated + 4503 + 0.00140381 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + 17.7713 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.2184 + 2 + 0 + Feature Node + N/A + 1200861.986762946 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4682.0","main.cluster index_upperinput":"4682.0"} + 4682 + 15.2184 + -1 + This Node is a Singleton + N/A + 451.1936 + N/A + 0.0 + 451.1936 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.2849 + 9 + 0 + Feature Node + N/A + 3320955.221245815 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2121.0","main.cluster index_upperinput":"2121.0"} + 2121 + 32.2849 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 429.3717 + N/A + 0.0 + 429.3717 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.9917 + 6 + 0 + Feature Node + N/A + 779314.9344583361 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"170.0","main.cluster index_upperinput":"170.0"} + 170 + 26.9917 + 55 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=55&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 268.1002 + N/A + 0.0 + 268.1002 + + + 0.0 + 0.0 + 0.0 + 0.0 + 7.2881 + 5 + 0 + Feature Node + N/A + 3570762.229622576 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3602.0","main.cluster index_upperinput":"3602.0"} + 3602 + 7.2881 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 442.2431 + N/A + 0.0 + 442.2431 + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.7971 + 8 + 0 + Feature Node + N/A + 3626554.5555401766 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5172.0","main.cluster index_upperinput":"5172.0"} + 5172 + 22.7971 + 21 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 168.8902 + N/A + 0.0 + 84.9451 + + + 0.0 + 0.0 + 0.0 + 0.0 + 7.9432 + 4 + 0 + Feature Node + N/A + 601590.936468636 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"27744.0","main.cluster index_upperinput":"27744.0"} + 27744 + 7.9432 + 61 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=61&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 496.219 + N/A + 0.0 + 496.219 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.0491 + 8 + 0 + Feature Node + N/A + 1767586.533594747 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5195.0","main.cluster index_upperinput":"5195.0"} + 5195 + 21.0491 + -1 + This Node is a Singleton + N/A + 181.1218 + N/A + 0.0 + 181.1218 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.1155 + 4 + 0 + Feature Node + N/A + 3836003.564263604 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"81.0","main.cluster index_upperinput":"81.0"} + 81 + 23.1155 + 9 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=9&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 393.2865 + N/A + 0.0 + 393.2865 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.6956 + 5 + 0 + Feature Node + N/A + 730252.1750182833 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2946.0","main.cluster index_upperinput":"2946.0"} + 2946 + 14.6956 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 479.1178 + N/A + 0.0 + 479.1178 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.7443 + 6 + 0 + Feature Node + N/A + 1751904.1015508363 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4836.0","main.cluster index_upperinput":"4836.0"} + 4836 + 13.7443 + -1 + This Node is a Singleton + N/A + 287.1253 + N/A + 0.0 + 287.1253 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.535 + 8 + 0 + Feature Node + N/A + 2905177.708348213 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"45.0","main.cluster index_upperinput":"45.0"} + 45 + 25.535 + 55 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=55&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 254.0841 + N/A + 0.0 + 254.0841 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.1038 + 8 + 0 + Feature Node + N/A + 2291852.562817203 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2528.0","main.cluster index_upperinput":"2528.0"} + 2528 + 13.1038 + 38 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=38&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 151.0388 + N/A + 0.0 + 151.0388 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.7256 + 4 + 0 + Feature Node + N/A + 348278.5999983921 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"14563.0","main.cluster index_upperinput":"14563.0"} + 14563 + 24.7256 + 7 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 684.4157 + N/A + 0.0 + 684.4157 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.7229 + 4 + 0 + Feature Node + N/A + 1062485.8431644645 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4574.0","main.cluster index_upperinput":"4574.0"} + 4574 + 17.7229 + -1 + This Node is a Singleton + N/A + 515.1165 + N/A + 0.0 + 515.1165 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.8842 + 3 + 0 + Feature Node + N/A + 977802.6265394851 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"243.0","main.cluster index_upperinput":"243.0"} + 243 + 30.8842 + 82 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=82&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 367.3181 + N/A + 0.0 + 367.3181 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.8279 + 5 + 0 + Feature Node + N/A + 256976.14311037914 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3631.0","main.cluster index_upperinput":"3631.0"} + 3631 + 19.8279 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=56&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 625.2593 + N/A + 0.0 + 625.2593 + + + 0.0 + 0.0 + 0.0 + 0.0 + 7.8052 + 5 + 0 + Feature Node + N/A + 1245608.4310451236 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5046.0","main.cluster index_upperinput":"5046.0"} + 5046 + 7.8052 + 52 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=52&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 394.2218 + N/A + 0.0 + 394.2218 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.9262 + 5 + 0 + Feature Node + N/A + 5948711.742031584 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13615.0","main.cluster index_upperinput":"13615.0"} + 13615 + 16.9262 + 81 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=81&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 366.1918 + N/A + 0.0 + 366.1918 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.5365 + 6 + 0 + Feature Node + N/A + 17410860.033584096 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1668.0","main.cluster index_upperinput":"1668.0"} + 1668 + 33.5365 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 797.5189 + N/A + 0.0 + 797.5189 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.1412 + 8 + 0 + Feature Node + N/A + 7800960.794381272 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3026.0","main.cluster index_upperinput":"3026.0"} + 3026 + 32.1412 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 367.2826 + N/A + 0.0 + 367.2826 + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.0356 + 8 + 0 + Feature Node + N/A + 4745331.034511559 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1206.0","main.cluster index_upperinput":"1206.0"} + 1206 + 1.0356 + 88 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 160.9894 + N/A + 0.0 + 160.9894 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.8968 + 2 + 0 + Feature Node + N/A + 3057465.5421761977 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13673.0","main.cluster index_upperinput":"13673.0"} + 13673 + 14.8968 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 432.2012 + N/A + 0.0 + 432.2012 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.3918 + 3 + 0 + Feature Node + N/A + 1102437.1318208224 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7827.0","main.cluster index_upperinput":"7827.0"} + 7827 + 10.3918 + 52 + 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23.2345 + -1 + This Node is a Singleton + N/A + 353.1367 + N/A + 0.0 + 353.1367 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.8317 + 4 + 0 + Feature Node + N/A + 719643957.4873966 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13583.0","main.cluster index_upperinput":"13583.0"} + 13583 + 10.8317 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 462.2142 + N/A + 0.0 + 462.2142 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.5287 + 9 + 0 + Feature Node + N/A + 21213091.937901758 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1574.0","main.cluster index_upperinput":"1574.0"} + 1574 + 33.5287 + 7 + 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Feature Node + N/A + 1721192.9512343807 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4555.0","main.cluster index_upperinput":"4555.0"} + 4555 + 14.6597 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 449.1082 + N/A + 0.0 + 449.1082 + + + 10 + 0.96065 + CCMSLIB00003139668 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139668 + InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 + 0 + qTof + InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 + 0.0 + Spectral Match to Dioctyl phthalate from NIST14 + CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139668 + 105 + 6.39541 + Feature Node + N/A + 10 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Dioctyl phthalate from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2495.0","main.cluster index_upperinput":"2495.0"} + 6.39541 + 3 + CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC + Data from Maria Maansson + 3 + 391.2845 + CCMSLIB00003139668 + 391.2845 + 0.0 + Data from Maria Maansson + 110619034.10916401 + qTof + Isolated + 0.00250244 + M+H + N/A + ESI + Positive + 34.2376 + 9 + 0.96065 + 0.0 + Isolated + 2495 + 0.00250244 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=105&task=b47430d7801f42eaa9089739417f3aa1&show=true + 34.2376 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.5191 + 9 + 0 + Feature Node + N/A + 243625295.82271612 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9484.0","main.cluster index_upperinput":"9484.0"} + 9484 + 32.5191 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 343.3391 + N/A + 0.0 + 343.3391 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.8547 + 6 + 0 + Feature Node + N/A + 435843.3497304233 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7783.0","main.cluster index_upperinput":"7783.0"} + 7783 + 26.8547 + -1 + This Node is a Singleton + N/A + 493.2864 + N/A + 0.0 + 493.2864 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.048 + 9 + 0 + Feature Node + N/A + 3485926.545196906 + 0.0 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=52&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 394.222 + N/A + 0.0 + 394.222 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.6257 + 8 + 0 + Feature Node + N/A + 505083.20285915805 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7816.0","main.cluster index_upperinput":"7816.0"} + 7816 + 29.6257 + -1 + This Node is a Singleton + N/A + 499.3395 + N/A + 0.0 + 499.3395 + + + 0.0 + 0.0 + 0.0 + 0.0 + 11.2234 + 6 + 0 + Feature Node + N/A + 85903713.10737306 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11220.0","main.cluster index_upperinput":"11220.0"} + 11220 + 11.2234 + 3 + 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Node is a Singleton + N/A + 319.2244 + N/A + 0.0 + 319.2244 + + + 11 + 0.790199 + CCMSLIB00005742378 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005742378 + 1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 + 0 + qTof + 1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 + 0.0 + Massbank:PR302193 Syringetin-3-O-glucoside + COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005742378 + 8 + 1.55846 + Feature Node + N/A + 11 + 0.0 + 0.0 + Massbank + Massbank:PR302193 Syringetin-3-O-glucoside + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10586.0","main.cluster index_upperinput":"10586.0"} + 1.55846 + 3 + COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 + Massbank + 3 + 509.1298 + CCMSLIB00005742378 + 509.1298 + 0.0 + Massbank + 15884967.444121486 + qTof + Isolated + 0.000793457 + M+H + N/A + ESI + Positive + 16.6701 + 6 + 0.790199 + 0.0 + Isolated + 10586 + 0.000793457 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + 16.6701 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 27.1373 + 9 + 0 + Feature Node + N/A + 23312884.36955374 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1154.0","main.cluster index_upperinput":"1154.0"} + 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31.913 + 27 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 642.2107 + N/A + 0.0 + 642.2107 + + + 21 + 0.707359 + CCMSLIB00003138911 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138911 + InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ + 0 + qTof + InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ + 0.0 + Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 + CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138911 + 11 + 2.37751 + Feature Node + N/A + 21 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 + Positive + Data deposited by 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=20&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 469.3637 + N/A + 0.0 + 469.3637 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.7742 + 2 + 0 + Feature Node + N/A + 999687.1434278773 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4993.0","main.cluster index_upperinput":"4993.0"} + 4993 + 19.7742 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 586.2654 + N/A + 0.0 + 586.2654 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.7716 + 4 + 0 + Feature Node + N/A + 2129316.9222890674 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"22561.0","main.cluster index_upperinput":"22561.0"} + 22561 + 18.7716 + -1 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2490.0","main.cluster index_upperinput":"2490.0"} + 2490 + 34.8014 + -1 + This Node is a Singleton + N/A + 613.4812 + N/A + 0.0 + 613.4812 + + + 8 + 0.794866 + CCMSLIB00006422785 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006422785 + InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 + 0 + Orbitrap + InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 + 0.0 + Eupatilin + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006422785 + 32 + 21.1356 + Feature Node + N/A + 8 + 0.0 + 0.0 + BMDMS-NP + Eupatilin + Positive + BMDMS-NP + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7742.0","main.cluster index_upperinput":"7742.0"} + 21.1356 + 1 + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 + BMDMS-NP + 1 + 345.0973 + CCMSLIB00006422785 + 345.0973 + 0.0 + BMDMS-NP + 13801295.484932978 + Orbitrap + Commercial standard + 0.0072937 + [M+H]+ + N/A + ESI + Positive + 22.6731 + 8 + 0.794866 + 0.0 + Commercial standard + 7742 + 0.0072937 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 22.6731 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.0405 + 5 + 0 + Feature Node + N/A + 3921363.1125284913 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"38.0","main.cluster index_upperinput":"38.0"} + 38 + 31.0405 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 395.3655 + N/A + 0.0 + 395.3655 + + + 33 + 0.802131 + CCMSLIB00003136883 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to Monobehenin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + 11 + 41.2414 + Feature Node + N/A + 33 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Monobehenin from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2493.0","main.cluster index_upperinput":"2493.0"} + 41.2414 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 397.3824 + CCMSLIB00003136883 + 397.3824 + 0.0 + Data from Wolfender/Litaudon + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738462 + 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 0 + qTof + 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 0.0 + Massbank:RP012103 PC(16:0/0:0)|Palmitoyllysolectithin|(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate + CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738462 + 2 + 1.5986200000000002 + Feature Node + N/A + 28 + 0.0 + 0.0 + Massbank + Massbank:RP012103 PC(16:0/0:0)|Palmitoyllysolectithin|(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster 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Feature Node + N/A + 8681293.6148144 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1181.0","main.cluster index_upperinput":"1181.0"} + 1181 + 31.3002 + 99 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 617.1201 + N/A + 0.0 + 617.1201 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.4689 + 3 + 0 + Feature Node + N/A + 1625856.871987003 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4595.0","main.cluster index_upperinput":"4595.0"} + 4595 + 13.4689 + -1 + This Node is a Singleton + N/A + 476.1915 + N/A + 0.0 + 476.1915 + + + 19 + 0.726846 + CCMSLIB00000206266 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000206266 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 309.2786 + N/A + 0.0 + 309.2786 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.4759 + 5 + 0 + Feature Node + N/A + 864816.1545464223 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"19733.0","main.cluster index_upperinput":"19733.0"} + 19733 + 10.4759 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 412.232 + N/A + 0.0 + 412.232 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.1187 + 4 + 0 + Feature Node + N/A + 1528041.4223983928 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7130.0","main.cluster index_upperinput":"7130.0"} + 7130 + 35.1187 + 99 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 707.1713 + N/A + 0.0 + 707.1713 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.5996 + 5 + 0 + Feature Node + N/A + 1614792.4175686832 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10296.0","main.cluster index_upperinput":"10296.0"} + 10296 + 16.5996 + -1 + This Node is a Singleton + N/A + 463.1939 + N/A + 0.0 + 463.1939 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.6483 + 1 + 0 + Feature Node + N/A + 2677542.054172869 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10250.0","main.cluster index_upperinput":"10250.0"} + 10250 + 12.6483 + -1 + This Node is a Singleton + N/A + 879.3981 + N/A + 0.0 + 879.3981 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.4187 + 7 + 0 + Feature Node + N/A + 12942112.25669604 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3580.0","main.cluster index_upperinput":"3580.0"} + 3580 + 32.4187 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 599.4301 + N/A + 0.0 + 599.4301 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.6168 + 5 + 0 + Feature Node + N/A + 1043427.7988200617 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3691.0","main.cluster index_upperinput":"3691.0"} + 3691 + 26.6168 + -1 + This Node is a Singleton + N/A + 493.2811 + N/A + 0.0 + 493.2811 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.872 + 7 + 0 + Feature Node + N/A + 3313045.3349876995 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4748.0","main.cluster index_upperinput":"4748.0"} + 4748 + 15.872 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 447.0934 + N/A + 0.0 + 447.0934 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.7366 + 7 + 0 + Feature Node + N/A + 1879142.2183384944 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"102.0","main.cluster index_upperinput":"102.0"} + 102 + 23.7366 + 33 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=33&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 534.2546 + N/A + 0.0 + 534.2546 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.1359 + 7 + 0 + Feature Node + N/A + 9010850.106906014 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1293.0","main.cluster index_upperinput":"1293.0"} + 1293 + 31.1359 + 130 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=130&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 389.2667 + N/A + 0.0 + 389.2667 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.3922 + 4 + 0 + Feature Node + N/A + 2611622.572847216 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8182.0","main.cluster index_upperinput":"8182.0"} + 8182 + 12.3922 + -1 + This Node is a Singleton + N/A + 547.215 + N/A + 0.0 + 547.215 + + + 17 + 0.8008270000000001 + CCMSLIB00003139642 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + 11 + 0.0 + Feature Node + N/A + 17 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1221.0","main.cluster index_upperinput":"1221.0"} + 0.0 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 293.247 + CCMSLIB00003139642 + 293.247 + 0.0 + Data from Wolfender/Litaudon + 21798568.04603951 + HCD + Isolated + 0.0 + M+H + N/A + ESI + Positive + 29.9129 + 9 + 0.8008270000000001 + 0.0 + Isolated + 1221 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 29.9129 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=96&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 653.4754 + N/A + 0.0 + 653.4754 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.9065 + 7 + 0 + Feature Node + N/A + 4270006.985895708 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1166.0","main.cluster index_upperinput":"1166.0"} + 1166 + 13.9065 + 35 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=35&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 543.1842 + N/A + 0.0 + 543.1842 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.622 + 8 + 0 + Feature Node + N/A + 6584537.46024011 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3738.0","main.cluster index_upperinput":"3738.0"} + 3738 + 33.622 + -1 + This 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0 + ESI-QTOF + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0.0 + cirsimaritin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + 4 + 1.9371 + Feature Node + N/A + 54 + 0.0 + 0.0 + MoNA:VF-NPL-QTOF000610 + cirsimaritin + positive + MoNA:VF-NPL-QTOF000610 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4674.0","main.cluster index_upperinput":"4674.0"} + 1.9371 + 3 + N/A + MoNA + 3 + 315.0866 + CCMSLIB00004718161 + 315.0866 + 0.0 + MoNA + 29513265.39611353 + ESI-QTOF + isolated + 0.000610352 + [M+H]+ + N/A + N/A + positive + 22.3126 + 6 + 0.8506389999999999 + 0.0 + isolated + 4674 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 452.184 + N/A + 0.0 + 452.184 + + + 10 + 0.876085 + CCMSLIB00000851805 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000851805 + InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 + 0 + Maxis II HD Q-TOF Bruker + InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,45-/m0/s1 + 0.0 + NCGC00169933-02_C45H73NO15_beta-D-Mannopyranoside, solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-[beta-D-glucopyranosyl-(1->3)]- + C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C\\C=C6\\CC(CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000851805 + -1 + 0.21082800000000002 + Feature Node + N/A + 10 + 0.0 + 0.0 + lfnothias + NCGC00169933-02_C45H73NO15_beta-D-Mannopyranoside, solanid-5-en-3-yl 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7699.0","main.cluster index_upperinput":"7699.0"} + 7699 + 29.567 + -1 + This Node is a Singleton + N/A + 355.2253 + N/A + 0.0 + 355.2253 + + + 31 + 0.8452850000000001 + CCMSLIB00000847637 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000847637 + InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+ + 0 + Maxis II HD Q-TOF Bruker + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 814.5163 + N/A + 0.0 + 814.5163 + + + 43 + 0.773093 + CCMSLIB00005720103 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0 + Orbitrap + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0.0 + 22-Hydoxy-2-hopen-1-one + CC1(C)C2CC[C@]3([C@@]4(CC[C@H]5[C@H](CC[C@@]5([C@H]4CC[C@@H]3[C@@]2(C)C(=O)C=C1)C)C(C)(O)C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + 11 + 0.207427 + Feature Node + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + N/A + 0 + Q-TOF + N/A + 0.0 + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + 8 + 3.0323700000000002 + Feature Node + N/A + 9 + 0.0 + 0.0 + Data deposited by daniel + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + Positive + Data deposited by daniel + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4510.0","main.cluster index_upperinput":"4510.0"} + 3.0323700000000002 + 3 + N/A + Data from PC Dorrestein + 3 + 493.1345 + CCMSLIB00003137888 + 493.1345 + 0.0 + Data from PC Dorrestein + 6638752.342707651 + Q-TOF + Isolated + 0.00149536 + Cat + N/A + ESI + Positive + 17.6698 + 6 + 0.884036 + 0.0 + Isolated + 4510 + 0.00149536 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + 17.6698 + 0.0 + Cat + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.5151 + 3 + 0 + Feature Node + N/A + 445656.0982643175 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7873.0","main.cluster index_upperinput":"7873.0"} + 7873 + 16.5151 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 430.1617 + N/A + 0.0 + 430.1617 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.303 + 2 + 0 + Feature Node + N/A + 1126883.1279707514 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10356.0","main.cluster index_upperinput":"10356.0"} + 10356 + 10.303 + -1 + This Node is a 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000847486 + 4 + 0.9217559999999999 + Feature Node + N/A + 13 + 0.0 + 0.0 + lfnothias + NCGC00385220-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one + positive + lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1177.0","main.cluster index_upperinput":"1177.0"} + 0.9217559999999999 + 1 + COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C3=CC(O)=C(O)C=C3 + Jadhav/Dorrestein + 1 + 331.0813 + CCMSLIB00000847486 + 331.0813 + 0.0 + Jadhav/Dorrestein + 4572197.215817441 + Maxis II HD Q-TOF Bruker + isolated + 0.000305176 + M+H + N/A + LC-ESI + positive + 20.0638 + 5 + 0.715491 + 0.0 + isolated + 1177 + 0.000305176 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + 20.0638 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 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20.0729 + 9 + 0 + Feature Node + N/A + 2886555.614122175 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1833.0","main.cluster index_upperinput":"1833.0"} + 1833 + 20.0729 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 181.122 + N/A + 0.0 + 181.122 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.4055 + 6 + 0 + Feature Node + N/A + 12981278.337961683 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13606.0","main.cluster index_upperinput":"13606.0"} + 13606 + 14.4055 + -1 + This Node is a Singleton + N/A + 568.2389 + N/A + 0.0 + 568.2389 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.6049 + 7 + 0 + Feature Node + N/A + 8529090.995764965 + 0.0 + 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15.7667 + 43 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=43&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 270.0872 + N/A + 0.0 + 270.0872 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.2542 + 8 + 0 + Feature Node + N/A + 2661775.703572605 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5078.0","main.cluster index_upperinput":"5078.0"} + 5078 + 23.2542 + 21 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 168.8904 + N/A + 0.0 + 84.9452 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.7556 + 2 + 0 + Feature Node + N/A + 972431.3990810747 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4588.0","main.cluster index_upperinput":"4588.0"} + 4588 + 10.7556 + -1 + This Node is a Singleton + N/A + 453.2376 + N/A + 0.0 + 453.2376 + + + 101 + 0.976131 + CCMSLIB00004694670 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694670 + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0 + ESI-QFT + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0.0 + arctiin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694670 + 85 + 2.54201 + Feature Node + N/A + 101 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF003607 + arctiin + positive + MoNA:VF-NPL-QEHF003607 + 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0.0 + 0.0 + 0.0 + 0.0 + 33.827 + 6 + 0 + Feature Node + N/A + 4911036.320671199 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8111.0","main.cluster index_upperinput":"8111.0"} + 8111 + 33.827 + -1 + This Node is a Singleton + N/A + 365.3029 + N/A + 0.0 + 365.3029 + + + 0.0 + 0.0 + 0.0 + 0.0 + 11.9819 + 5 + 0 + Feature Node + N/A + 3450687.6425322527 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7658.0","main.cluster index_upperinput":"7658.0"} + 7658 + 11.9819 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 398.1814 + N/A + 0.0 + 398.1814 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.1778 + 9 + 0 + Feature Node + N/A + 34548295.69235789 + 0.0 + 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0.794567 + 0.0 + Isolated + 11911 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 20.8121 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.3776 + 6 + 0 + Feature Node + N/A + 2651767.9711683844 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4603.0","main.cluster index_upperinput":"4603.0"} + 4603 + 3.3776 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 430.2427 + N/A + 0.0 + 430.2427 + + + 8 + 0.789928 + CCMSLIB00005716522 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005716522 + N/A + 0 + qTof + N/A + 0.0 + KU002-14 + OC1=CC(O)=C(C(CC(C2=CC=CC=C2)O3)=O)C3=C1 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005716522 + -1 + 5.46059 + Feature Node + N/A + 8 + 0.0 + 0.0 + Oliver Gericke + KU002-14 + Positive + Oliver Gericke + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"27.0","main.cluster index_upperinput":"27.0"} + 5.46059 + 3 + OC1=CC(O)=C(C(CC(C2=CC=CC=C2)O3)=O)C3=C1 + Birger L. 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MoNA:VF-NPL-QEHF002567 + arctigenin + positive + MoNA:VF-NPL-QEHF002567 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2483.0","main.cluster index_upperinput":"2483.0"} + 0.782119 + 3 + N/A + MoNA + 3 + 390.1913 + CCMSLIB00004693630 + 390.1913 + 0.0 + MoNA + 2068966.2681994417 + ESI-QFT + isolated + 0.000305176 + [M+NH4]+ + N/A + N/A + positive + 18.4807 + 4 + 0.8313159999999999 + 0.0 + isolated + 2483 + 0.000305176 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.4807 + 0.0 + [M+NH4]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.2349 + 5 + 0 + Feature Node + N/A + 1044418.6908727069 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13829.0","main.cluster index_upperinput":"13829.0"} + 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0.0 + 19.4808 + 2 + 0 + Feature Node + N/A + 3321596.794685386 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13664.0","main.cluster index_upperinput":"13664.0"} + 13664 + 19.4808 + 64 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=64&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 722.3172 + N/A + 0.0 + 722.3172 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.8362 + 6 + 0 + Feature Node + N/A + 12197891.630365066 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1419.0","main.cluster index_upperinput":"1419.0"} + 1419 + 32.8362 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 341.305 + N/A + 0.0 + 341.305 + + + 0.0 + 0.0 + 0.0 + 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34.5569 + 27 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 536.1655 + N/A + 0.0 + 536.1655 + + + 54 + 0.864671 + CCMSLIB00004718328 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718328 + InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3 + 0 + ESI-QTOF + InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3 + 0.0 + Scutellarein 4'-methyl ether + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718328 + 32 + 1.72318 + Feature Node + N/A + 54 + 0.0 + 0.0 + MoNA:VF-NPL-QTOF000757 + Scutellarein 4'-methyl ether + positive + MoNA:VF-NPL-QTOF000757 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"18086.0","main.cluster index_upperinput":"18086.0"} + 18086 + 7.7499 + 52 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=52&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 394.2213 + N/A + 0.0 + 394.2213 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.192 + 9 + 0 + Feature Node + N/A + 5288279.7183603095 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"329.0","main.cluster index_upperinput":"329.0"} + 329 + 29.192 + -1 + This Node is a Singleton + N/A + 319.2245 + N/A + 0.0 + 319.2245 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.6344 + 7 + 0 + Feature Node + N/A + 2315924.0826394586 + 0.0 + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + N/A + 0 + Q-TOF + N/A + 0.0 + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + 8 + 3.2799099999999997 + Feature Node + N/A + 7 + 0.0 + 0.0 + Data deposited by daniel + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + Positive + Data deposited by daniel + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3525.0","main.cluster index_upperinput":"3525.0"} + 3.2799099999999997 + 3 + N/A + Data from PC Dorrestein + 3 + 493.1346 + CCMSLIB00003137888 + 493.1346 + 0.0 + Data from PC Dorrestein + 3120782.551087007 + Q-TOF + Isolated + 0.00161743 + Cat + N/A + ESI + Positive + 16.7306 + 6 + 0.891589 + 0.0 + Isolated + 3525 + 0.00161743 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=45&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 126.9672 + N/A + 0.0 + 126.9672 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.3597 + 7 + 0 + Feature Node + N/A + 491199.1512686255 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8188.0","main.cluster index_upperinput":"8188.0"} + 8188 + 35.3597 + -1 + This Node is a Singleton + N/A + 443.3879 + N/A + 0.0 + 443.3879 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.1051 + 5 + 0 + Feature Node + N/A + 31034694.91166747 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13592.0","main.cluster index_upperinput":"13592.0"} + 13592 + 15.1051 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 428.2066 + N/A + 0.0 + 428.2066 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.1473 + 5 + 0 + Feature Node + N/A + 2641415.507361026 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10265.0","main.cluster index_upperinput":"10265.0"} + 10265 + 13.1473 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 424.232 + N/A + 0.0 + 424.232 + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.602 + 6 + 0 + Feature Node + N/A + 1463936.4035016228 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10432.0","main.cluster index_upperinput":"10432.0"} + 10432 + 8.602 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 440.2278 + N/A + 0.0 + 440.2278 + + + 13 + 0.9145399999999999 + CCMSLIB00005769981 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005769981 + 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 + 0 + Hybrid FT + 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 + 0.0 + Massbank:NA003103 alpha-Santonin|Santonin|(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione + C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005769981 + -1 + 2.4079900000000003 + Feature Node + N/A + 13 + 0.0 + 0.0 + Massbank + Massbank:NA003103 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5.53223 + 1 + O=C1C(OC)=C(OC2=CC(OC)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 + BMDMS-NP + 1 + 375.1079 + CCMSLIB00006443171 + 375.1079 + 0.0 + BMDMS-NP + 1477855.7282944683 + Orbitrap + Commercial standard + 0.0020751999999999997 + [M+H]+ + N/A + ESI + Positive + 22.025 + 2 + 0.770708 + 0.0 + Commercial standard + 13731 + 0.0020751999999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + 22.025 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.7865 + 5 + 0 + Feature Node + N/A + 5634330.456239888 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1580.0","main.cluster index_upperinput":"1580.0"} + 1580 + 32.7865 + -1 + This Node is a Singleton + N/A + 613.4819 + N/A + 0.0 + 613.4819 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.4705 + 2 + 0 + Feature Node + N/A + 697665.1706903478 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13805.0","main.cluster index_upperinput":"13805.0"} + 13805 + 24.4705 + 111 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=111&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 222.1849 + N/A + 0.0 + 222.1849 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.8687 + 6 + 0 + Feature Node + N/A + 777952.9862427624 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4452.0","main.cluster index_upperinput":"4452.0"} + 4452 + 3.8687 + -1 + This Node is a Singleton + N/A + 442.2429 + N/A + 0.0 + 442.2429 + + + 28 + 0.780854 + CCMSLIB00003136883 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to Monobehenin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + 11 + 40.5502 + Feature Node + N/A + 28 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Monobehenin from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11.0","main.cluster index_upperinput":"11.0"} + 40.5502 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 397.3821 + CCMSLIB00003136883 + 397.3821 + 0.0 + Data from Wolfender/Litaudon + 6309755.94232601 + HCD + Isolated + 0.016113299999999997 + M+H-H2O + N/A + ESI + Positive + 33.6281 + 5 + 0.780854 + 0.0 + Isolated + 11 + 0.016113299999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 33.6281 + 0.0 + M+H-H2O + + + 13 + 0.7867149999999999 + CCMSLIB00006388888 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006388888 + InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 + 0 + Orbitrap + InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 + 0.0 + 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006388888 + 32 + 12.0098 + Feature Node + N/A + 13 + 0.0 + 0.0 + BMDMS-NP + 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one + Positive + BMDMS-NP + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5042.0","main.cluster index_upperinput":"5042.0"} + 12.0098 + 1 + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 + BMDMS-NP + 1 + 315.0862 + CCMSLIB00006388888 + 315.0862 + 0.0 + BMDMS-NP + 11875395.741594443 + Orbitrap + Commercial standard + 0.00378418 + [M+H]+ + N/A + ESI + Positive + 24.0569 + 9 + 0.7867149999999999 + 0.0 + Commercial standard + 5042 + 0.00378418 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 24.0569 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.4006 + 9 + 0 + Feature Node + N/A + 4806965.936633 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"39.0","main.cluster index_upperinput":"39.0"} + 39 + 33.4006 + 27 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 702.2131 + N/A + 0.0 + 702.2131 + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.5538 + 8 + 0 + Feature Node + N/A + 25210151.04134559 + 0.0 + 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MoNA:VF-NPL-QEHF001257 + monolinolein + positive + MoNA:VF-NPL-QEHF001257 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1547.0","main.cluster index_upperinput":"1547.0"} + 2.2333 + 3 + N/A + MoNA + 3 + 355.2832 + CCMSLIB00004692320 + 355.2832 + 0.0 + MoNA + 23338089.313483216 + ESI-QFT + isolated + 0.000793457 + [M+H]+ + N/A + N/A + positive + 31.2734 + 8 + 0.79115 + 0.0 + isolated + 1547 + 0.000793457 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.2734 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.9898 + 6 + 0 + Feature Node + N/A + 9472291.486647518 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13626.0","main.cluster index_upperinput":"13626.0"} + 13626 + 29.9898 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 309.2415 + N/A + 0.0 + 309.2415 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.4763 + 8 + 0 + Feature Node + N/A + 449950.911581177 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4047.0","main.cluster index_upperinput":"4047.0"} + 4047 + 26.4763 + -1 + This Node is a Singleton + N/A + 203.1791 + N/A + 0.0 + 203.1791 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.2966 + 7 + 0 + Feature Node + N/A + 15309332.431120673 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2573.0","main.cluster index_upperinput":"2573.0"} + 2573 + 32.2966 + 29 + 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+ 4 + 0 + Feature Node + N/A + 610257.3833775778 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7808.0","main.cluster index_upperinput":"7808.0"} + 7808 + 16.1388 + -1 + This Node is a Singleton + N/A + 418.1627 + N/A + 0.0 + 418.1627 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.716 + 1 + 0 + Feature Node + N/A + 1003580.9013168528 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"40.0","main.cluster index_upperinput":"40.0"} + 40 + 17.716 + -1 + This Node is a Singleton + N/A + 573.1586 + N/A + 0.0 + 573.1586 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.3711 + 5 + 0 + Feature Node + N/A + 874757.1413551702 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1403.0","main.cluster index_upperinput":"1403.0"} + 1403 + 13.3711 + -1 + This Node is a Singleton + N/A + 284.1854 + N/A + 0.0 + 284.1854 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.876 + 9 + 0 + Feature Node + N/A + 8203812.43874892 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"208.0","main.cluster index_upperinput":"208.0"} + 208 + 0.876 + 88 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 141.9584 + N/A + 0.0 + 141.9584 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.0685 + 5 + 0 + Feature Node + N/A + 8080774.135251883 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10545.0","main.cluster index_upperinput":"10545.0"} + 10545 + 12.0685 + -1 + This Node is a Singleton + N/A + 542.2687 + N/A + 0.0 + 542.2687 + + + 7 + 0.9586879999999999 + CCMSLIB00003138768 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138768 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138768 + 2 + 3.68468 + Feature Node + N/A + 7 + 0.0 + 0.0 + Data deposited by daniel + Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14 + Positive + Data deposited by daniel + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3285.0","main.cluster index_upperinput":"3285.0"} + 3.68468 + 3 + N/A + Data from Pieter C. Dorrestein + 3 + 778.5389 + CCMSLIB00003138768 + 778.5389 + 0.0 + Data from Pieter C. Dorrestein + 7792913.002486946 + HCD + Isolated + 0.00286865 + M+H + N/A + ESI + Positive + 32.3517 + 5 + 0.9586879999999999 + 0.0 + Isolated + 3285 + 0.00286865 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + 32.3517 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.4645 + 5 + 0 + Feature Node + N/A + 1554467.8640722376 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10261.0","main.cluster index_upperinput":"10261.0"} + 10261 + 23.4645 + -1 + This Node is a Singleton + N/A + 381.0949 + N/A + 0.0 + 381.0949 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.9509 + 5 + 0 + Feature Node + N/A + 6251765.544493575 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"91.0","main.cluster index_upperinput":"91.0"} + 91 + 30.9509 + 96 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=96&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 607.2915 + N/A + 0.0 + 607.2915 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.6495 + 8 + 0 + Feature Node + N/A + 2901249.5579880825 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3562.0","main.cluster index_upperinput":"3562.0"} + 3562 + 30.6495 + -1 + This Node is a Singleton + N/A + 335.2561 + N/A + 0.0 + 335.2561 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.1495 + 6 + 0 + Feature Node + N/A + 1290492.1385350684 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3533.0","main.cluster index_upperinput":"3533.0"} + 3533 + 19.1495 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 521.1291 + N/A + 0.0 + 521.1291 + + + 6 + 0.9110370000000001 + CCMSLIB00005738688 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738688 + 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- + 0 + qTof + 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- + 0.0 + Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid + CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738688 + 11 + 0.6557470000000001 + Feature Node + N/A + 6 + 0.0 + 0.0 + Massbank + Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1068.0","main.cluster index_upperinput":"1068.0"} + 0.6557470000000001 + 3 + CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O + Massbank + 3 + 279.2318 + CCMSLIB00005738688 + 279.2318 + 0.0 + Massbank + 4907598.523328204 + qTof + Isolated + 0.000183105 + M+H + N/A + ESI + Positive + 30.6168 + 9 + 0.9110370000000001 + 0.0 + Isolated + 1068 + 0.000183105 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 30.6168 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.9979 + 3 + 0 + Feature Node + N/A + 3456956.3880056157 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10248.0","main.cluster index_upperinput":"10248.0"} + 10248 + 19.9979 + -1 + This Node is a Singleton + N/A + 549.2309 + N/A + 0.0 + 549.2309 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.5127 + 3 + 0 + Feature Node + N/A + 28902390.895116795 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3.0","main.cluster index_upperinput":"3.0"} + 3 + 33.5127 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 599.4298 + N/A + 0.0 + 599.4298 + + + 9 + 0.8864219999999999 + CCMSLIB00006406564 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006406564 + InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) + 0 + Orbitrap + InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) + 0.0 + Moupinamide + O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006406564 + 19 + 3.8858599999999996 + Feature Node + N/A + 9 + 0.0 + 0.0 + BMDMS-NP + Moupinamide + Positive + BMDMS-NP + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4667.0","main.cluster index_upperinput":"4667.0"} + 3.8858599999999996 + 1 + O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 + BMDMS-NP + 1 + 314.1388 + CCMSLIB00006406564 + 314.1388 + 0.0 + BMDMS-NP + 2092868.6019164245 + Orbitrap + Commercial standard + 0.0012207000000000001 + [M+H]+ + N/A + ESI + Positive + 14.7321 + 4 + 0.8864219999999999 + 0.0 + Commercial standard + 4667 + 0.0012207000000000001 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=19&task=b47430d7801f42eaa9089739417f3aa1&show=true + 14.7321 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.9508 + 9 + 0 + Feature Node + N/A + 7003543.716786966 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3658.0","main.cluster index_upperinput":"3658.0"} + 3658 + 8.9508 + -1 + This Node is a Singleton + N/A + 177.0546 + N/A + 0.0 + 177.0546 + + + 0.0 + 0.0 + 0.0 + 0.0 + 28.4311 + 7 + 0 + Feature Node + N/A + 263255.7786876307 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3172.0","main.cluster index_upperinput":"3172.0"} + 3172 + 28.4311 + -1 + This Node is a Singleton + N/A + 395.3683 + N/A + 0.0 + 395.3683 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.6519 + 1 + 0 + Feature Node + N/A + 689381.0972960416 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7700.0","main.cluster index_upperinput":"7700.0"} + 7700 + 25.6519 + -1 + This Node is a Singleton + N/A + 691.2397 + N/A + 0.0 + 691.2397 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.9899 + 7 + 0 + Feature Node + N/A + 1334989.6736396959 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4583.0","main.cluster index_upperinput":"4583.0"} + 4583 + 19.9899 + 4 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 347.0766 + N/A + 0.0 + 347.0766 + + + 12 + 0.733911 + CCMSLIB00004693356 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004693356 + InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 + 0 + ESI-QFT + InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 + 0.0 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004693356 + 124 + 4.63206 + Feature Node + N/A + 12 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF002293 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + positive + MoNA:VF-NPL-QEHF002293 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7719.0","main.cluster index_upperinput":"7719.0"} + 4.63206 + 3 + N/A + MoNA + 3 + 540.2415 + CCMSLIB00004693356 + 540.2415 + 0.0 + MoNA + 1938809.1778773735 + ESI-QFT + isolated + 0.00250244 + [M+NH4]+ + N/A + N/A + positive + 14.4644 + 7 + 0.733911 + 0.0 + isolated + 7719 + 0.00250244 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=124&task=b47430d7801f42eaa9089739417f3aa1&show=true + 14.4644 + 0.0 + [M+NH4]+ + + + 33 + 0.804925 + CCMSLIB00003135173 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 6-Methoxyluteolin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + 32 + 7.2187 + Feature Node + N/A + 33 + 0.0 + 0.0 + Data deposited by lfnothias + Spectral Match to 6-Methoxyluteolin from NIST14 + Positive + Data deposited by lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1581.0","main.cluster index_upperinput":"1581.0"} + 7.2187 + 3 + N/A + Data from Pieter Dorrestein;Ajit Jadhav + 3 + 317.0657 + CCMSLIB00003135173 + 317.0657 + 0.0 + Data from Pieter Dorrestein;Ajit Jadhav + 24909138.866243303 + HCD + Isolated + 0.00228882 + M+H + N/A + ESI + Positive + 18.7482 + 8 + 0.804925 + 0.0 + Isolated + 1581 + 0.00228882 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.7482 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.6812 + 1 + 0 + Feature Node + N/A + 4814437.534327881 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13705.0","main.cluster index_upperinput":"13705.0"} + 13705 + 12.6812 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 528.2239 + N/A + 0.0 + 528.2239 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.5676 + 6 + 0 + Feature Node + N/A 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+ Feature Node + N/A + 5191078.638750628 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4561.0","main.cluster index_upperinput":"4561.0"} + 4561 + 18.9994 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 520.2546 + N/A + 0.0 + 520.2546 + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.2672 + 6 + 0 + Feature Node + N/A + 337465.4015345902 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3612.0","main.cluster index_upperinput":"3612.0"} + 3612 + 22.2672 + -1 + This Node is a Singleton + N/A + 215.1426 + N/A + 0.0 + 215.1426 + + + 43 + 0.78819 + CCMSLIB00005720103 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0 + Orbitrap + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0.0 + 22-Hydoxy-2-hopen-1-one + CC1(C)C2CC[C@]3([C@@]4(CC[C@H]5[C@H](CC[C@@]5([C@H]4CC[C@@H]3[C@@]2(C)C(=O)C=C1)C)C(C)(O)C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + 11 + 2.21256 + Feature Node + N/A + 43 + 0.0 + 0.0 + Damien OLIVIER + 22-Hydoxy-2-hopen-1-one + Positive + Damien OLIVIER + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3122.0","main.cluster index_upperinput":"3122.0"} + 2.21256 + 3 + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 93 + 1.56247 + Feature Node + N/A + 11 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5812.0","main.cluster index_upperinput":"5812.0"} + 1.56247 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1014 + CCMSLIB00003136238 + 371.1014 + 0.0 + Data from Maria Maansson + 8336688.669635268 + QQQ + Isolated + 0.000579834 + M+H + N/A + ESI + Positive + 31.4129 + 8 + 0.807477 + 0.0 + Isolated + 5812 + 0.000579834 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=93&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.4129 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.3877 + 5 + 0 + Feature Node + N/A + 5475861.977536066 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1414.0","main.cluster index_upperinput":"1414.0"} + 1414 + 14.3877 + -1 + This Node is a Singleton + N/A + 466.2413 + N/A + 0.0 + 466.2413 + + + 8 + 0.8529329999999999 + CCMSLIB00003136238 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0 + QQQ + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0.0 + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 93 + 1.8914099999999998 + Feature Node + N/A + 8 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4605.0","main.cluster index_upperinput":"4605.0"} + 1.8914099999999998 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1013 + CCMSLIB00003136238 + 371.1013 + 0.0 + Data from Maria Maansson + 4049217.420641046 + QQQ + Isolated + 0.0007019039999999999 + M+H + N/A + ESI + Positive + 31.842 + 6 + 0.8529329999999999 + 0.0 + Isolated + 4605 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=93&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.842 + 0.0 + M+H + + + 13 + 0.80157 + CCMSLIB00005724788 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724788 + InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 + 0 + Orbitrap + InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 + 0.0 + 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol + COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724788 + 85 + 1.21265 + Feature Node + N/A + 13 + 0.0 + 0.0 + Luis Quiros-Guerrero + 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol + Positive + Luis Quiros-Guerrero + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5273.0","main.cluster index_upperinput":"5273.0"} + 1.21265 + 1 + COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O + Wolfender + 1 + 327.1594 + CCMSLIB00005724788 + 327.1594 + 0.0 + Wolfender + 2136568.868979859 + Orbitrap + Isolated + 0.000396729 + M-2H2O+H + N/A + ESI + Positive + 15.8051 + 4 + 0.80157 + 0.0 + Isolated + 5273 + 0.000396729 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 15.8051 + 0.0 + M-2H2O+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 27.2206 + 8 + 0 + Feature Node + N/A + 206911174.46940643 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13598.0","main.cluster index_upperinput":"13598.0"} + 13598 + 27.2206 + -1 + This Node is a Singleton + N/A + 301.1411 + N/A + 0.0 + 301.1411 + + + 6 + 0.955304 + CCMSLIB00004694664 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694664 + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0 + ESI-QFT + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0.0 + arctiin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694664 + 35 + 0.43815699999999996 + Feature Node + N/A + 6 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF003601 + arctiin + positive + MoNA:VF-NPL-QEHF003601 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1497.0","main.cluster index_upperinput":"1497.0"} + 0.43815699999999996 + 3 + N/A + MoNA + 3 + 557.1992 + CCMSLIB00004694664 + 557.1992 + 0.0 + MoNA + 8356136.260282811 + ESI-QFT + isolated + 0.00024414099999999997 + [M+Na]+ + N/A + N/A + positive + 15.6449 + 4 + 0.955304 + 0.0 + isolated + 1497 + 0.00024414099999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=35&task=b47430d7801f42eaa9089739417f3aa1&show=true + 15.6449 + 0.0 + [M+Na]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.8995 + 5 + 0 + Feature Node + N/A + 1290176.2332343124 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"16227.0","main.cluster index_upperinput":"16227.0"} + 16227 + 8.8995 + -1 + This Node is a Singleton + N/A + 561.1946 + N/A + 0.0 + 561.1946 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.7937 + 5 + 0 + Feature Node + N/A + 905278.2827176421 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7832.0","main.cluster index_upperinput":"7832.0"} + 7832 + 17.7937 + -1 + This Node is a Singleton + N/A + 371.1471 + N/A + 0.0 + 371.1471 + + + 24 + 0.7912680000000001 + CCMSLIB00005467698 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005467698 + + 0 + qTof + + 0.0 + Dihydroactinidiolide + + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005467698 + 11 + 11.0363 + Feature Node + N/A + 24 + 0.0 + 0.0 + Armando Alcazar + Dihydroactinidiolide + Positive + Armando Alcazar + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4559.0","main.cluster index_upperinput":"4559.0"} + 11.0363 + 3 + + Claudia Maier + 3 + 181.122 + CCMSLIB00005467698 + 181.122 + 0.0 + Claudia Maier + 10525073.401965298 + qTof + Isolated + 0.0019989 + M+H + N/A + LC-ESI + Positive + 18.487 + 8 + 0.7912680000000001 + 0.0 + Isolated + 4559 + 0.0019989 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.487 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.7261 + 8 + 0 + Feature Node + N/A + 3554717.7055147756 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3669.0","main.cluster index_upperinput":"3669.0"} + 3669 + 22.7261 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 213.1483 + N/A + 0.0 + 213.1483 + + + 10 + 0.730635 + CCMSLIB00003136733 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136733 + InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1 + 0 + qTof + InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1 + 0.0 + Spectral Match to 9(S)-HpOTrE from NIST14 + CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136733 + 11 + 3.43466 + Feature Node + N/A + 10 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to 9(S)-HpOTrE from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5524.0","main.cluster index_upperinput":"5524.0"} + 3.43466 + 3 + CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO + Data from Maria Maansson + 3 + 293.21 + CCMSLIB00003136733 + 293.21 + 0.0 + Data from Maria Maansson + 2091757.305600518 + qTof + Isolated + 0.00100708 + M+H-H2O + N/A + ESI + Positive + 26.6121 + 9 + 0.730635 + 0.0 + Isolated + 5524 + 0.00100708 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 26.6121 + 0.0 + M+H-H2O + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.1977 + 9 + 0 + Feature Node + N/A + 16883976.533224158 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13729.0","main.cluster index_upperinput":"13729.0"} + 13729 + 18.1977 + -1 + This Node is a Singleton + N/A + 298.0471 + N/A + 0.0 + 298.0471 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.9346 + 7 + 0 + Feature Node + N/A + 6394536.185904849 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9.0","main.cluster index_upperinput":"9.0"} + 9 + 33.9346 + 27 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 656.2261 + N/A + 0.0 + 656.2261 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.0642 + 8 + 0 + Feature Node + N/A + 12230283.985006649 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"15.0","main.cluster index_upperinput":"15.0"} + 15 + 31.0642 + -1 + This Node is a Singleton + N/A + 659.2879 + N/A + 0.0 + 659.2879 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.8173 + 1 + 0 + Feature Node + N/A + 168835.95168267874 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8005.0","main.cluster index_upperinput":"8005.0"} + 8005 + 20.8173 + 108 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 185.1086 + N/A + 0.0 + 185.1086 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.7824 + 7 + 0 + Feature Node + N/A + 2306823.4585964587 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8355.0","main.cluster index_upperinput":"8355.0"} + 8355 + 26.7824 + -1 + This Node is a Singleton + N/A + 369.1807 + N/A + 0.0 + 369.1807 + + + 0.0 + 0.0 + 0.0 + 0.0 + 6.4369 + 1 + 0 + Feature Node + N/A + 306956.11115848785 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8314.0","main.cluster index_upperinput":"8314.0"} + 8314 + 6.4369 + -1 + This Node is a Singleton + N/A + 502.1837 + N/A + 0.0 + 502.1837 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.6017 + 2 + 0 + Feature Node + N/A + 2231598.9599131006 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3527.0","main.cluster index_upperinput":"3527.0"} + 3527 + 17.6017 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 537.1237 + N/A + 0.0 + 537.1237 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.3307 + 8 + 0 + Feature Node + N/A + 4271224.553671027 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2775.0","main.cluster index_upperinput":"2775.0"} + 2775 + 23.3307 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 181.1219 + N/A + 0.0 + 181.1219 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.8505 + 3 + 0 + Feature Node + N/A + 2471764.5460543875 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13747.0","main.cluster index_upperinput":"13747.0"} + 13747 + 14.8505 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 472.2333 + N/A + 0.0 + 472.2333 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.1099 + 6 + 0 + Feature Node + N/A + 6237255.447806681 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7629.0","main.cluster index_upperinput":"7629.0"} + 7629 + 18.1099 + -1 + This Node is a Singleton + N/A + 369.1318 + N/A + 0.0 + 369.1318 + + + 15 + 0.8355459999999999 + CCMSLIB00003136238 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0 + QQQ + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0.0 + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 93 + 0.740115 + Feature Node + N/A + 15 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5332.0","main.cluster index_upperinput":"5332.0"} + 0.740115 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1017 + CCMSLIB00003136238 + 371.1017 + 0.0 + Data from Maria Maansson + 4433954.920384865 + QQQ + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10964.0","main.cluster index_upperinput":"10964.0"} + 10964 + 26.4725 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 366.3364 + N/A + 0.0 + 366.3364 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.9527 + 9 + 0 + Feature Node + N/A + 2849692.9869862446 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1232.0","main.cluster index_upperinput":"1232.0"} + 1232 + 25.9527 + -1 + This Node is a Singleton + N/A + 299.1615 + N/A + 0.0 + 299.1615 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9665 + 8 + 0 + Feature Node + N/A + 7132692.557105476 + 0.0 + 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InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0 + ESI-QFT + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0.0 + arctiin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694664 + 35 + 0.43815699999999996 + Feature Node + N/A + 9 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF003601 + arctiin + positive + MoNA:VF-NPL-QEHF003601 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4499.0","main.cluster index_upperinput":"4499.0"} + 0.43815699999999996 + 3 + N/A + MoNA + 3 + 557.1992 + CCMSLIB00004694664 + 557.1992 + 0.0 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=185&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 276.1439 + N/A + 0.0 + 276.1439 + + + 0.0 + 0.0 + 0.0 + 0.0 + 9.5953 + 7 + 0 + Feature Node + N/A + 957891.854925413 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"15539.0","main.cluster index_upperinput":"15539.0"} + 15539 + 9.5953 + -1 + This Node is a Singleton + N/A + 307.1152 + N/A + 0.0 + 307.1152 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.9576 + 1 + 0 + Feature Node + N/A + 377723.8711067346 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7997.0","main.cluster index_upperinput":"7997.0"} + 7997 + 3.9576 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 460.1737 + N/A + 0.0 + 460.1737 + + + 0.0 + 0.0 + 0.0 + 0.0 + 6.4552 + 4 + 0 + Feature Node + N/A + 155017.4613466349 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4178.0","main.cluster index_upperinput":"4178.0"} + 4178 + 6.4552 + -1 + This Node is a Singleton + N/A + 354.1908 + N/A + 0.0 + 354.1908 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.7091 + 9 + 0 + Feature Node + N/A + 21406375.495852787 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1218.0","main.cluster index_upperinput":"1218.0"} + 1218 + 34.7091 + -1 + This Node is a Singleton + N/A + 317.2451 + N/A + 0.0 + 317.2451 + + + 9 + 0.819171 + CCMSLIB00005745136 + N/A + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4504.0","main.cluster index_upperinput":"4504.0"} + 0.24534099999999998 + 3 + COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 + Massbank + 3 + 373.1651 + CCMSLIB00005739719 + 373.1651 + 0.0 + Massbank + 5912673.223655301 + qTof + Isolated + 9.15527e-05 + M+H + N/A + ESI + Positive + 19.4239 + 7 + 0.914941 + 0.0 + Isolated + 4504 + 9.15527e-05 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 19.4239 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.4758 + 6 + 0 + Feature Node + N/A + 9027505.84605999 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4549.0","main.cluster index_upperinput":"4549.0"} + 4549 + 13.4758 + 3 + 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+ 1 + O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13 + Jadhav/Dorrestein + 1 + 245.1177 + CCMSLIB00000852963 + 245.1177 + 0.0 + Jadhav/Dorrestein + 6853506.5163230095 + Maxis II HD Q-TOF Bruker + isolated + 0.0007019039999999999 + M-H2O+H + N/A + LC-ESI + positive + 18.0626 + 6 + 0.739524 + 0.0 + isolated + 7628 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.0626 + 0.0 + M-H2O+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.8798 + 7 + 0 + Feature Node + N/A + 25523743.654954515 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1246.0","main.cluster index_upperinput":"1246.0"} + 1246 + 32.8798 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 959.5715 + N/A + 0.0 + 959.5715 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.5004 + 7 + 0 + Feature Node + N/A + 1881702.2328941296 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2712.0","main.cluster index_upperinput":"2712.0"} + 2712 + 15.5004 + -1 + This Node is a Singleton + N/A + 496.2529 + N/A + 0.0 + 496.2529 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.2107 + 3 + 0 + Feature Node + N/A + 2202693.330194623 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"48.0","main.cluster index_upperinput":"48.0"} + 48 + 33.2107 + 36 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=36&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 954.6068 + N/A + 0.0 + 954.6068 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.7499 + 9 + 0 + Feature Node + N/A + 4635021.944554756 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1248.0","main.cluster index_upperinput":"1248.0"} + 1248 + 3.7499 + 108 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 144.0807 + N/A + 0.0 + 144.0807 + + + 9 + 0.8904719999999999 + CCMSLIB00000221138 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0 + LC-Q-TOF/MS + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0.0 + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 71 + 1.46361 + Feature Node + N/A + 9 + 0.0 + 0.0 + ReSpect + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + Positive + ReSpect + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1183.0","main.cluster index_upperinput":"1183.0"} + 1.46361 + 3 + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + Putative ReSpect Match + 3 + 271.0606 + CCMSLIB00000221138 + 271.0606 + 0.0 + Putative ReSpect Match + 5559069.247025287 + LC-Q-TOF/MS + Isolated + 0.000396729 + [M+H] + N/A + ESI + Positive + 20.0821 + 7 + 0.8904719999999999 + 0.0 + Isolated + 1183 + 0.000396729 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=71&task=b47430d7801f42eaa9089739417f3aa1&show=true + 20.0821 + 0.0 + [M+H] + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.4786 + 9 + 0 + Feature Node + N/A + 53174239.119865336 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"6.0","main.cluster index_upperinput":"6.0"} + 6 + 34.4786 + 99 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 781.1919 + N/A + 0.0 + 781.1919 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.4928 + 8 + 0 + Feature Node + N/A + 2330368.9224305814 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11194.0","main.cluster index_upperinput":"11194.0"} + 11194 + 26.4928 + 21 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 84.9454 + N/A + 0.0 + 84.9454 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.3229 + 7 + 0 + Feature Node + N/A + 2859084.691543487 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3714.0","main.cluster index_upperinput":"3714.0"} + 3714 + 3.3229 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 336.2164 + N/A + 0.0 + 336.2164 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.322 + 9 + 0 + Feature Node + N/A + 24368158.024731725 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"779.0","main.cluster index_upperinput":"779.0"} + 779 + 31.322 + -1 + This Node is 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=38&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 151.0387 + N/A + 0.0 + 151.0387 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.2617 + 5 + 0 + Feature Node + N/A + 1645957.1768183797 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13794.0","main.cluster index_upperinput":"13794.0"} + 13794 + 13.2617 + -1 + This Node is a Singleton + N/A + 323.1486 + N/A + 0.0 + 323.1486 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.3451 + 4 + 0 + Feature Node + N/A + 1589489.1557533476 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13816.0","main.cluster index_upperinput":"13816.0"} + 13816 + 25.3451 + 112 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=112&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 731.3459 + N/A + 0.0 + 731.3459 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.8897 + 3 + 0 + Feature Node + N/A + 3659953.090500396 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7707.0","main.cluster index_upperinput":"7707.0"} + 7707 + 34.8897 + -1 + This Node is a Singleton + N/A + 738.5493 + N/A + 0.0 + 738.5493 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.8688 + 5 + 0 + Feature Node + N/A + 308045.3079436157 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3623.0","main.cluster index_upperinput":"3623.0"} + 3623 + 18.8688 + -1 + This Node is a Singleton + N/A + 586.2648 + N/A + 0.0 + 586.2648 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.7345 + 1 + 0 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Feature Node + N/A + 2166666.0767047647 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"61.0","main.cluster index_upperinput":"61.0"} + 61 + 25.5863 + -1 + This Node is a Singleton + N/A + 355.2454 + N/A + 0.0 + 355.2454 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.2947 + 4 + 0 + Feature Node + N/A + 1876611.7328269212 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1182.0","main.cluster index_upperinput":"1182.0"} + 1182 + 18.2947 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 461.1077 + N/A + 0.0 + 461.1077 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.2416 + 4 + 0 + Feature Node + N/A + 1871734.189313318 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10299.0","main.cluster index_upperinput":"10299.0"} + 10299 + 13.2416 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 434.2529 + N/A + 0.0 + 434.2529 + + + 0.0 + 0.0 + 0.0 + 0.0 + 11.1891 + 7 + 0 + Feature Node + N/A + 11768549.039192425 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1345.0","main.cluster index_upperinput":"1345.0"} + 1345 + 11.1891 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 197.117 + N/A + 0.0 + 197.117 + + + 25 + 0.819992 + CCMSLIB00004718161 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0 + ESI-QTOF + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0.0 + cirsimaritin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + 4 + 1.25911 + Feature Node + N/A + 25 + 0.0 + 0.0 + MoNA:VF-NPL-QTOF000610 + cirsimaritin + positive + MoNA:VF-NPL-QTOF000610 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1157.0","main.cluster index_upperinput":"1157.0"} + 1.25911 + 3 + N/A + MoNA + 3 + 315.0864 + CCMSLIB00004718161 + 315.0864 + 0.0 + MoNA + 5946004.116581957 + ESI-QTOF + isolated + 0.000396729 + [M+H]+ + N/A + N/A + positive + 21.4528 + 6 + 0.819992 + 0.0 + isolated + 1157 + 0.000396729 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + 21.4528 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.3334 + 3 + 0 + Feature Node + N/A + 2451942.760257565 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10251.0","main.cluster index_upperinput":"10251.0"} + 10251 + 17.3334 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 480.2583 + N/A + 0.0 + 480.2583 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.9171 + 9 + 0 + Feature Node + N/A + 4097035.8289681943 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2653.0","main.cluster index_upperinput":"2653.0"} + 2653 + 33.9171 + -1 + This 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Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 71 + 0.0 + Feature Node + N/A + 8 + 0.0 + 0.0 + ReSpect + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + Positive + ReSpect + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4520.0","main.cluster index_upperinput":"4520.0"} + 0.0 + 3 + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + Putative ReSpect Match + 3 + 271.061 + CCMSLIB00000221138 + 271.061 + 0.0 + Putative ReSpect Match + 3112411.1219316716 + LC-Q-TOF/MS + Isolated + 0.0 + [M+H] 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005768077 + 1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 + 0 + Hybrid FT + 1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 + 0.0 + Massbank:NA001474 Matairesinol + COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005768077 + 85 + 1.69944 + Feature Node + N/A + 16 + 0.0 + 0.0 + Massbank + Massbank:NA001474 Matairesinol + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4507.0","main.cluster index_upperinput":"4507.0"} + 1.69944 + 3 + COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O + Massbank + 3 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"49.0","main.cluster index_upperinput":"49.0"} + 49 + 26.2503 + 23 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=23&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 277.1792 + N/A + 0.0 + 277.1792 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.1082 + 3 + 0 + Feature Node + N/A + 1561522.1956955837 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4694.0","main.cluster index_upperinput":"4694.0"} + 4694 + 16.1082 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 536.2487 + N/A + 0.0 + 536.2487 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.3709 + 1 + 0 + Feature Node + N/A + 1988871.2022478841 + 0.0 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13754.0","main.cluster index_upperinput":"13754.0"} + 13754 + 16.2142 + 90 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=90&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 537.3055 + N/A + 0.0 + 537.3055 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.493 + 2 + 0 + Feature Node + N/A + 1280291.7782708886 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13826.0","main.cluster index_upperinput":"13826.0"} + 13826 + 17.493 + 64 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=64&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 740.3283 + N/A + 0.0 + 740.3283 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.3803 + 9 + 0 + Feature Node + N/A + 8211091.962950429 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"144.0","main.cluster index_upperinput":"144.0"} + 144 + 31.3803 + 27 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 554.176 + N/A + 0.0 + 554.176 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.6748 + 4 + 0 + Feature Node + N/A + 647897.6109037921 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7760.0","main.cluster index_upperinput":"7760.0"} + 7760 + 10.6748 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 536.2056 + N/A + 0.0 + 536.2056 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.9036 + 7 + 0 + Feature Node + N/A + 7136748.895206897 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"311.0","main.cluster index_upperinput":"311.0"} + 311 + 33.9036 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 425.3756 + N/A + 0.0 + 425.3756 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.6034 + 7 + 0 + Feature Node + N/A + 29285666.017621182 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3540.0","main.cluster index_upperinput":"3540.0"} + 3540 + 30.6034 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 597.4123 + N/A + 0.0 + 597.4123 + + + 8 + 0.837822 + CCMSLIB00005726386 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005726386 + 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 + 0 + Hybrid FT + 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 + 0.0 + Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium + CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005726386 + 44 + 2.0446 + Feature Node + N/A + 8 + 0.0 + 0.0 + Massbank + Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10324.0","main.cluster index_upperinput":"10324.0"} + 6.6412 + 3 + N/A + Data from Pieter Dorrestein;Ajit Jadhav + 3 + 317.0659 + CCMSLIB00003135173 + 317.0659 + 0.0 + Data from Pieter Dorrestein;Ajit Jadhav + 2500317.3073869627 + HCD + Isolated + 0.00210571 + M+H + N/A + ESI + Positive + 19.7429 + 7 + 0.715584 + 0.0 + Isolated + 10324 + 0.00210571 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 19.7429 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.1007 + 5 + 0 + Feature Node + N/A + 1966459.9164168458 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13776.0","main.cluster index_upperinput":"13776.0"} + 13776 + 26.1007 + 112 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=112&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 569.2947 + N/A + 0.0 + 569.2947 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.1849 + 1 + 0 + Feature Node + N/A + 2309222.967759012 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7665.0","main.cluster index_upperinput":"7665.0"} + 7665 + 14.1849 + 3 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 498.1893 + N/A + 0.0 + 498.1893 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.9986 + 8 + 0 + Feature Node + N/A + 12893101.447830036 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1287.0","main.cluster index_upperinput":"1287.0"} + 1287 + 34.9986 + 28 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=28&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 429.3727 + N/A + 0.0 + 429.3727 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.0985 + 1 + 0 + Feature Node + N/A + 9611662.887105402 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13613.0","main.cluster index_upperinput":"13613.0"} + 13613 + 15.0985 + 90 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=90&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 501.2843 + N/A + 0.0 + 501.2843 + + + 0.0 + 0.0 + 0.0 + 0.0 + 2.2177 + 7 + 0 + Feature Node + N/A + 2496066.8787167324 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4327.0","main.cluster index_upperinput":"4327.0"} + 4327 + 2.2177 + 108 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 144.0808 + N/A + 0.0 + 144.0808 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.8266 + 9 + 0 + Feature Node + N/A + 14038481.12340129 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1244.0","main.cluster index_upperinput":"1244.0"} + 1244 + 29.8266 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 309.2411 + N/A + 0.0 + 309.2411 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.3317 + 7 + 0 + Feature Node + N/A + 3079919.5441019232 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10291.0","main.cluster index_upperinput":"10291.0"} + 10291 + 29.3317 + 2 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 540.3076 + N/A + 0.0 + 540.3076 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.1885 + 7 + 0 + Feature Node + N/A + 12596999.115117373 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9302.0","main.cluster index_upperinput":"9302.0"} + 9302 + 35.1885 + 34 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 797.5184 + N/A + 0.0 + 797.5184 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.1892 + 1 + 0 + Feature Node + N/A + 4973554.70633117 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7624.0","main.cluster index_upperinput":"7624.0"} + 7624 + 21.1892 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 400.1524 + N/A + 0.0 + 400.1524 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.3335 + 4 + 0 + Feature Node + N/A + 502578.4016431629 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4914.0","main.cluster index_upperinput":"4914.0"} + 4914 + 21.3335 + 7 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 646.4011 + N/A + 0.0 + 646.4011 + + + 8 + 0.815705 + CCMSLIB00005738370 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738370 + 1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+ + 0 + qTof + 1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+ + 0.0 + Massbank:RP010203 ascr#17|(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid + CC(CCCCCC\\C=C\\C(O)=O)OC1OC(C)C(O)CC1O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738370 + -1 + 40.4492 + Feature Node + N/A + 8 + 0.0 + 0.0 + Massbank + Massbank:RP010203 ascr#17|(E)-10-(3,5-dihydroxy-6-methyloxan-2-yl)oxyundec-2-enoic acid + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1178.0","main.cluster index_upperinput":"1178.0"} + 40.4492 + 3 + CC(CCCCCC\\C=C\\C(O)=O)OC1OC(C)C(O)CC1O + Massbank + 3 + 331.2244 + CCMSLIB00005738370 + 331.2244 + 0.0 + Massbank + 31273424.036383282 + qTof + Isolated + 0.013397200000000001 + M+H + N/A + ESI + Positive + 29.1796 + 9 + 0.815705 + 0.0 + 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InChI=1S/C22H28O8/c1-13-5-4-6-16(11-23)10-19-20(14(2)21(26)29-19)18(9-13)30-22(27)17(12-24)7-8-28-15(3)25/h5,7,10,18-20,23-24H,2,4,6,8-9,11-12H2,1,3H3/b13-5+,16-10-,17-7-/t18-,19+,20+/m0/s1 + 0 + ESI-QFT + InChI=1S/C22H28O8/c1-13-5-4-6-16(11-23)10-19-20(14(2)21(26)29-19)18(9-13)30-22(27)17(12-24)7-8-28-15(3)25/h5,7,10,18-20,23-24H,2,4,6,8-9,11-12H2,1,3H3/b13-5+,16-10-,17-7-/t18-,19+,20+/m0/s1 + 0.0 + [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004711258 + 81 + 2.5070799999999998 + Feature Node + N/A + 27 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF020195 + [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate + positive + MoNA:VF-NPL-QEHF020195 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10246.0","main.cluster index_upperinput":"10246.0"} + 2.5070799999999998 + 3 + N/A + MoNA + 3 + 438.2131 + CCMSLIB00004711258 + 438.2131 + 0.0 + MoNA + 4106778.1487845406 + ESI-QFT + isolated + 0.00109863 + [M+NH4]+ + N/A + N/A + positive + 19.5227 + 3 + 0.7553270000000001 + 0.0 + isolated + 10246 + 0.00109863 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=81&task=b47430d7801f42eaa9089739417f3aa1&show=true + 19.5227 + 0.0 + [M+NH4]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.9772 + 7 + 0 + Feature Node + N/A + 4732987.14616393 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1317.0","main.cluster index_upperinput":"1317.0"} + 1317 + 30.9772 + -1 + This Node is a Singleton + N/A + 515.3208 + N/A + 0.0 + 515.3208 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.1124 + 5 + 0 + Feature Node + N/A + 1079522.7680494145 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3815.0","main.cluster index_upperinput":"3815.0"} + 3815 + 19.1124 + -1 + This Node is a Singleton + N/A + 385.1625 + N/A + 0.0 + 385.1625 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.5907 + 7 + 0 + Feature Node + N/A + 2264512.9999624 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7704.0","main.cluster index_upperinput":"7704.0"} + 7704 + 23.5907 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 181.1221 + N/A + 0.0 + 181.1221 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.7586 + 4 + 0 + Feature Node + N/A + 894749.74208427 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1245.0","main.cluster index_upperinput":"1245.0"} + 1245 + 20.7586 + -1 + This Node is a Singleton + N/A + 323.0525 + N/A + 0.0 + 323.0525 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.4731 + 3 + 0 + Feature Node + N/A + 1175551.920766687 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4649.0","main.cluster index_upperinput":"4649.0"} + 4649 + 20.4731 + 7 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 514.3224 + N/A + 0.0 + 514.3224 + + + 16 + 0.892134 + CCMSLIB00005739719 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005739719 + 1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 + 0 + qTof + 1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 + 0.0 + Massbank:PR303918 Arctigenin + COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005739719 + 85 + 2.45341 + Feature Node + N/A + 16 + 0.0 + 0.0 + Massbank + Massbank:PR303918 Arctigenin + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2478.0","main.cluster index_upperinput":"2478.0"} + 2.45341 + 3 + COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 + Massbank + 3 + 373.1641 + CCMSLIB00005739719 + 373.1641 + 0.0 + Massbank + 3618928.2210599985 + qTof + Isolated + 0.000915527 + M+H + N/A + ESI + Positive + 18.4965 + 6 + 0.892134 + 0.0 + Isolated + 2478 + 0.000915527 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.4965 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.6786 + 9 + 0 + Feature Node + N/A + 700451.7257199598 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1326.0","main.cluster index_upperinput":"1326.0"} + 1326 + 25.6786 + -1 + This Node is a Singleton + N/A + 325.2346 + N/A + 0.0 + 325.2346 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.2382 + 3 + 0 + Feature Node + N/A + 1319784.723544864 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7667.0","main.cluster index_upperinput":"7667.0"} + 7667 + 23.2382 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 227.1069 + N/A + 0.0 + 227.1069 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.9302 + 5 + 0 + Feature Node + N/A + 2344425.0616729814 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4548.0","main.cluster index_upperinput":"4548.0"} + 4548 + 15.9302 + 8 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 595.1663 + N/A + 0.0 + 595.1663 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.5617 + 6 + 0 + Feature Node + N/A + 1570664.1746289209 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13800.0","main.cluster index_upperinput":"13800.0"} + 13800 + 23.5617 + -1 + This Node is a Singleton + N/A + 465.1189 + N/A + 0.0 + 465.1189 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9847 + 4 + 0 + Feature Node + N/A + 1199727.4230490352 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"22.0","main.cluster index_upperinput":"22.0"} + 22 + 0.9847 + 88 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 178.9461 + N/A + 0.0 + 178.9461 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.1456 + 7 + 0 + Feature Node + N/A + 1981904.425281821 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4829.0","main.cluster index_upperinput":"4829.0"} + 4829 + 14.1456 + -1 + This Node is a Singleton + N/A + 289.1412 + N/A + 0.0 + 289.1412 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.9887 + 7 + 0 + Feature Node + N/A + 4076907.9954415904 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1217.0","main.cluster index_upperinput":"1217.0"} + 1217 + 24.9887 + 55 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=55&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 254.0837 + N/A + 0.0 + 254.0837 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.248 + 2 + 0 + Feature Node + N/A + 2623670.973610177 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7639.0","main.cluster index_upperinput":"7639.0"} + 7639 + 25.248 + 125 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=125&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 699.2061 + N/A + 0.0 + 699.2061 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.0693 + 8 + 0 + Feature Node + N/A + 5528466.66711173 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2783.0","main.cluster index_upperinput":"2783.0"} + 2783 + 32.0693 + 15 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=15&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 598.4885 + N/A + 0.0 + 598.4885 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.9983 + 4 + 0 + Feature Node + N/A + 3945561.505261169 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4532.0","main.cluster index_upperinput":"4532.0"} + 4532 + 16.9983 + -1 + This Node is a Singleton + N/A + 501.1009 + N/A + 0.0 + 501.1009 + + + 25 + 0.938098 + CCMSLIB00003134510 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134510 + InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 0 + qTof + InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 0.0 + Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 + CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134510 + 2 + 1.0598 + Feature Node + N/A + 25 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1395.0","main.cluster index_upperinput":"1395.0"} + 1.0598 + 3 + CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O + Data from Wolfender/Litaudon + 3 + 518.3226 + CCMSLIB00003134510 + 518.3226 + 0.0 + Data from Wolfender/Litaudon + 10916464.725525787 + qTof + Isolated + 0.000549316 + M+Na + N/A + ESI + Positive + 30.731 + 8 + 0.938098 + 0.0 + Isolated + 1395 + 0.000549316 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + 30.731 + 0.0 + M+Na + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.6026 + 6 + 0 + Feature Node + N/A + 3188641.028032116 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13737.0","main.cluster index_upperinput":"13737.0"} + 13737 + 16.6026 + -1 + This Node is a Singleton + N/A + 905.4157 + N/A + 0.0 + 453.2079 + + + 17 + 0.8093520000000001 + CCMSLIB00003134993 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134993 + 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 + qTof + 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 + Spectral Match to Phytosphingosine from NIST14 + CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134993 + 80 + 0.671137 + Feature Node + N/A + 17 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Phytosphingosine from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1201.0","main.cluster index_upperinput":"1201.0"} + 0.671137 + 3 + CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O + Data from Wolfender/Litaudon + 3 + 318.3002 + CCMSLIB00003134993 + 318.3002 + 0.0 + Data from Wolfender/Litaudon + 6726891.828490719 + qTof + Isolated + 0.000213623 + M+H + N/A + ESI + Positive + 25.8315 + 9 + 0.8093520000000001 + 0.0 + Isolated + 1201 + 0.000213623 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=80&task=b47430d7801f42eaa9089739417f3aa1&show=true + 25.8315 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.4269 + 2 + 0 + Feature Node + N/A + 22375.50644502794 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5414.0","main.cluster index_upperinput":"5414.0"} + 5414 + 19.4269 + 137 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=137&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 559.1951 + N/A + 0.0 + 559.1951 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.9414 + 6 + 0 + Feature Node + N/A + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=125&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 713.2216 + N/A + 0.0 + 713.2216 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.068 + 7 + 0 + Feature Node + N/A + 1608779.9360603692 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"25587.0","main.cluster index_upperinput":"25587.0"} + 25587 + 35.068 + -1 + This Node is a Singleton + N/A + 613.48 + N/A + 0.0 + 613.48 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.6003 + 7 + 0 + Feature Node + N/A + 79167996.215047 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3700.0","main.cluster index_upperinput":"3700.0"} + 3700 + 32.6003 + 11 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 311.3123 + N/A + 0.0 + 311.3123 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9236 + 4 + 0 + Feature Node + N/A + 1233575.6815463016 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"25.0","main.cluster index_upperinput":"25.0"} + 25 + 0.9236 + 88 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 134.9562 + N/A + 0.0 + 134.9562 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.4991 + 1 + 0 + Feature Node + N/A + 1893273.5448573981 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7650.0","main.cluster index_upperinput":"7650.0"} + 7650 + 21.4991 + -1 + This Node 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25.8963 + 7 + 0 + Feature Node + N/A + 6248637.506914418 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1204.0","main.cluster index_upperinput":"1204.0"} + 1204 + 25.8963 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=23&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 277.179 + N/A + 0.0 + 277.179 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.913 + 9 + 0 + Feature Node + N/A + 67085144.41459696 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1155.0","main.cluster index_upperinput":"1155.0"} + 1155 + 31.913 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 642.2107 + N/A + 0.0 + 642.2107 + + + 21 + 0.707359 + CCMSLIB00003138911 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138911 + InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ + 0 + qTof + InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ + 0.0 + Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 + CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138911 + 5 + 2.37751 + Feature Node + N/A + 21 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1540.0","main.cluster 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to Monobehenin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + 5 + 41.2414 + Feature Node + N/A + 33 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Monobehenin from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2493.0","main.cluster index_upperinput":"2493.0"} + 41.2414 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 397.3824 + CCMSLIB00003136883 + 397.3824 + 0.0 + Data from Wolfender/Litaudon + 15094628.060232813 + HCD + Isolated + 0.0163879 + M+H-H2O + N/A + ESI + Positive + 33.3498 + 8 + 0.802131 + 0.0 + Isolated + 2493 + 0.0163879 + 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InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 + 0.0 + apigenin 6,8-digalactoside + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004696002 + 69 + 0.205103 + Feature Node + N/A + 39 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF004939 + apigenin 6,8-digalactoside + positive + MoNA:VF-NPL-QEHF004939 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7931.0","main.cluster index_upperinput":"7931.0"} + 0.205103 + 3 + N/A + MoNA + 3 + 595.1659 + CCMSLIB00004696002 + 595.1659 + 0.0 + MoNA + 2866018.267371926 + ESI-QFT + isolated + 0.00012207 + [M+H]+ + N/A + N/A + positive + 11.0864 + 5 + 0.881582 + 0.0 + isolated + 7931 + 0.00012207 + 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10226561.266648717 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1495.0","main.cluster index_upperinput":"1495.0"} + 1495 + 27.5754 + -1 + This Node is a Singleton + N/A + 315.1934 + N/A + 0.0 + 315.1934 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.8053 + 5 + 0 + Feature Node + N/A + 1071400.8608769071 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"20637.0","main.cluster index_upperinput":"20637.0"} + 20637 + 10.8053 + 1 + This Node is a Singleton + N/A + 412.2324 + N/A + 0.0 + 412.2324 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.363 + 4 + 0 + Feature Node + N/A + 2020330.0205620434 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1520.0","main.cluster 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InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 + 0.0 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004693356 + 75 + 0.5648850000000001 + Feature Node + N/A + 6 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF002293 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + positive + MoNA:VF-NPL-QEHF002293 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4670.0","main.cluster index_upperinput":"4670.0"} + 0.5648850000000001 + 3 + N/A + MoNA + 3 + 540.2437 + CCMSLIB00004693356 + 540.2437 + 0.0 + MoNA + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1274.0","main.cluster index_upperinput":"1274.0"} + 1274 + 22.8705 + -1 + This Node is a Singleton + N/A + 353.2294 + N/A + 0.0 + 353.2294 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.3684 + 9 + 0 + Feature Node + N/A + 7808253.0728146145 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1383.0","main.cluster index_upperinput":"1383.0"} + 1383 + 32.3684 + -1 + This Node is a Singleton + N/A + 379.2828 + N/A + 0.0 + 379.2828 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.6184 + 8 + 0 + Feature Node + N/A + 2736483.3134896574 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2505.0","main.cluster index_upperinput":"2505.0"} + 2505 + 23.6184 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 315.0864 + N/A + 0.0 + 315.0864 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.8071 + 4 + 0 + Feature Node + N/A + 3293385.4205220356 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1288.0","main.cluster index_upperinput":"1288.0"} + 1288 + 16.8071 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=37&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 469.2331 + N/A + 0.0 + 469.2331 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.1233 + 5 + 0 + Feature Node + N/A + 863455.1553997096 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1268.0","main.cluster index_upperinput":"1268.0"} + 1268 + 23.1233 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=53&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 539.2098 + N/A + 0.0 + 539.2098 + + + 0.0 + 0.0 + 0.0 + 0.0 + 28.2845 + 6 + 0 + Feature Node + N/A + 3418720.6409419538 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3665.0","main.cluster index_upperinput":"3665.0"} + 3665 + 28.2845 + -1 + This Node is a Singleton + N/A + 405.2044 + N/A + 0.0 + 405.2044 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.2792 + 6 + 0 + Feature Node + N/A + 2299756.9516272238 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"150.0","main.cluster index_upperinput":"150.0"} + 150 + 35.2792 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=28&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 429.3728 + N/A + 0.0 + 429.3728 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.3397 + 7 + 0 + Feature Node + N/A + 9916311.435400225 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1409.0","main.cluster index_upperinput":"1409.0"} + 1409 + 30.3397 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 677.3715 + N/A + 0.0 + 677.3715 + + + 0.0 + 0.0 + 0.0 + 0.0 + 4.7795 + 6 + 0 + Feature Node + N/A + 2546614.7513837004 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10343.0","main.cluster index_upperinput":"10343.0"} + 10343 + 4.7795 + -1 + This Node is a Singleton + N/A + 469.2015 + N/A + 0.0 + 469.2015 + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.7859 + 6 + 0 + Feature Node + N/A + 791300.0996119287 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2353.0","main.cluster index_upperinput":"2353.0"} + 2353 + 8.7859 + 85 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=13&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 446.2365 + N/A + 0.0 + 446.2365 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.2505 + 4 + 0 + Feature Node + N/A + 1574037.1492890697 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3342.0","main.cluster index_upperinput":"3342.0"} + 3342 + 30.2505 + -1 + This Node is a Singleton + N/A + 738.5482 + N/A + 0.0 + 738.5482 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.0527 + 4 + 0 + Feature Node + N/A + 1011593.8438341508 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3569.0","main.cluster index_upperinput":"3569.0"} + 3569 + 19.0527 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 347.0757 + N/A + 0.0 + 347.0757 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.5816 + 7 + 0 + Feature Node + N/A + 5871422.193224185 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1947.0","main.cluster index_upperinput":"1947.0"} + 1947 + 31.5816 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 427.3575 + N/A + 0.0 + 427.3575 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.273 + 7 + 0 + Feature Node + N/A + 3771352.371402735 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1509.0","main.cluster index_upperinput":"1509.0"} + 1509 + 16.273 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 313.0702 + N/A + 0.0 + 313.0702 + + + 28 + 0.945888 + CCMSLIB00005738462 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738462 + 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 0 + qTof + 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 + 0.0 + Massbank:RP012103 PC(16:0/0:0)|Palmitoyllysolectithin|(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate + CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738462 + 89 + 1.5986200000000002 + Feature Node + N/A + 28 + 0.0 + 0.0 + Massbank + Massbank:RP012103 PC(16:0/0:0)|Palmitoyllysolectithin|(3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1253.0","main.cluster index_upperinput":"1253.0"} + 1.5986200000000002 + 3 + CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C + Massbank + 3 + 496.3408 + CCMSLIB00005738462 + 496.3408 + 0.0 + Massbank + 33160530.294679314 + qTof + Isolated + 0.000793457 + M+H + N/A + ESI + Positive + 30.7352 + 9 + 0.945888 + 0.0 + Isolated + 1253 + 0.000793457 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + 30.7352 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.1012 + 3 + 0 + Feature Node + N/A + 845711.1950708412 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4685.0","main.cluster index_upperinput":"4685.0"} + 4685 + 20.1012 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 470.296 + N/A + 0.0 + 470.296 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.6563 + 5 + 0 + Feature Node + N/A + 2091209.4667480686 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11703.0","main.cluster index_upperinput":"11703.0"} + 11703 + 33.6563 + -1 + This Node is a Singleton + N/A + 797.5201 + N/A + 0.0 + 797.5201 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.3277 + 2 + 0 + Feature Node + N/A + 586658.9455112463 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7822.0","main.cluster index_upperinput":"7822.0"} + 7822 + 16.3277 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=37&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 603.2104 + N/A + 0.0 + 603.2104 + + + 0.0 + 0.0 + 0.0 + 0.0 + 28.4251 + 1 + 0 + Feature Node + N/A + 8683405.30966857 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13609.0","main.cluster index_upperinput":"13609.0"} + 13609 + 28.4251 + 93 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=63&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 958.5222 + N/A + 0.0 + 958.5222 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.9136 + 4 + 0 + Feature Node + N/A + 115865.6444994486 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3653.0","main.cluster index_upperinput":"3653.0"} + 3653 + 19.9136 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=56&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 625.2679 + N/A + 0.0 + 625.2679 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.1972 + 6 + 0 + Feature Node + N/A + 3166950.839701846 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4519.0","main.cluster index_upperinput":"4519.0"} + 4519 + 16.1972 + 2 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 433.1132 + N/A + 0.0 + 433.1132 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.3567 + 5 + 0 + Feature Node + N/A + 1686550.5015396692 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"14391.0","main.cluster index_upperinput":"14391.0"} + 14391 + 32.3567 + -1 + This Node is a Singleton + N/A + 347.2559 + N/A + 0.0 + 347.2559 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.3837 + 2 + 0 + Feature Node + N/A + 3799942.867622849 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13648.0","main.cluster index_upperinput":"13648.0"} + 13648 + 16.3837 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 464.1936 + N/A + 0.0 + 464.1936 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.7004 + 2 + 0 + Feature Node + N/A + 573776.2029047015 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7799.0","main.cluster index_upperinput":"7799.0"} + 7799 + 20.7004 + -1 + This Node is a Singleton + N/A + 429.1523 + N/A + 0.0 + 429.1523 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.3648 + 8 + 0 + Feature Node + N/A + 1832658.6431269748 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9511.0","main.cluster index_upperinput":"9511.0"} + 9511 + 29.3648 + 59 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=20&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 469.3629 + N/A + 0.0 + 469.3629 + + + 27 + 0.829209 + CCMSLIB00003139642 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + 5 + 1.0406799999999998 + Feature Node + N/A + 27 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1234.0","main.cluster index_upperinput":"1234.0"} + 1.0406799999999998 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4995.0","main.cluster index_upperinput":"4995.0"} + 4995 + 23.998 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 168.8904 + N/A + 0.0 + 84.9452 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.6441 + 1 + 0 + Feature Node + N/A + 460298.4115460711 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"14059.0","main.cluster index_upperinput":"14059.0"} + 14059 + 24.6441 + -1 + This Node is a Singleton + N/A + 253.1622 + N/A + 0.0 + 253.1622 + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.3332 + 5 + 0 + Feature Node + N/A + 865170.8598434604 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1378.0","main.cluster index_upperinput":"1378.0"} + 1378 + 22.3332 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=53&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 453.1732 + N/A + 0.0 + 453.1732 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.9208 + 6 + 0 + Feature Node + N/A + 1273196.915271754 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3636.0","main.cluster index_upperinput":"3636.0"} + 3636 + 26.9208 + -1 + This Node is a Singleton + N/A + 529.2053 + N/A + 0.0 + 529.2053 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.3002 + 6 + 0 + Feature Node + N/A + 8681293.6148144 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1181.0","main.cluster index_upperinput":"1181.0"} + 1181 + 31.3002 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 617.1201 + N/A + 0.0 + 617.1201 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.4689 + 3 + 0 + Feature Node + N/A + 1625856.871987003 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4595.0","main.cluster index_upperinput":"4595.0"} + 4595 + 13.4689 + -1 + This Node is a Singleton + N/A + 476.1915 + N/A + 0.0 + 476.1915 + + + 19 + 0.726846 + CCMSLIB00000206266 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000206266 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 309.2786 + N/A + 0.0 + 309.2786 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.4759 + 5 + 0 + Feature Node + N/A + 864816.1545464223 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"19733.0","main.cluster index_upperinput":"19733.0"} + 19733 + 10.4759 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 412.232 + N/A + 0.0 + 412.232 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.1187 + 4 + 0 + Feature Node + N/A + 1528041.4223983928 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7130.0","main.cluster index_upperinput":"7130.0"} + 7130 + 35.1187 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 707.1713 + N/A + 0.0 + 707.1713 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.5996 + 5 + 0 + Feature Node + N/A + 1614792.4175686832 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10296.0","main.cluster index_upperinput":"10296.0"} + 10296 + 16.5996 + -1 + This Node is a Singleton + N/A + 463.1939 + N/A + 0.0 + 463.1939 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.6483 + 1 + 0 + Feature Node + N/A + 2677542.054172869 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10250.0","main.cluster index_upperinput":"10250.0"} + 10250 + 12.6483 + -1 + This Node is a Singleton + N/A + 879.3981 + N/A + 0.0 + 879.3981 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.4187 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1293.0","main.cluster index_upperinput":"1293.0"} + 1293 + 31.1359 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=130&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 389.2667 + N/A + 0.0 + 389.2667 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.3922 + 4 + 0 + Feature Node + N/A + 2611622.572847216 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8182.0","main.cluster index_upperinput":"8182.0"} + 8182 + 12.3922 + -1 + This Node is a Singleton + N/A + 547.215 + N/A + 0.0 + 547.215 + + + 17 + 0.8008270000000001 + CCMSLIB00003139642 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003139642 + 5 + 0.0 + Feature Node + N/A + 17 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 9Z,11E,13E-Octadecatrienoic acid methyl ester from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1221.0","main.cluster index_upperinput":"1221.0"} + 0.0 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 293.247 + CCMSLIB00003139642 + 293.247 + 0.0 + Data from Wolfender/Litaudon + 21798568.04603951 + HCD + Isolated + 0.0 + M+H + N/A + ESI + Positive + 29.9129 + 9 + 0.8008270000000001 + 0.0 + Isolated + 1221 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 29.9129 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + N/A + 0 + Q-TOF + N/A + 0.0 + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003137888 + 172 + 3.0323700000000002 + Feature Node + N/A + 9 + 0.0 + 0.0 + Data deposited by daniel + Spectral Match to Malvidin 3-O-galactoside cation from NIST14 + Positive + Data deposited by daniel + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4510.0","main.cluster index_upperinput":"4510.0"} + 3.0323700000000002 + 3 + N/A + Data from PC Dorrestein + 3 + 493.1345 + CCMSLIB00003137888 + 493.1345 + 0.0 + Data from PC Dorrestein + 6638752.342707651 + Q-TOF + Isolated + 0.00149536 + Cat + N/A + ESI + Positive + 17.6698 + 6 + 0.884036 + 0.0 + Isolated + 4510 + 0.00149536 + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000847486 + -1 + 0.9217559999999999 + Feature Node + N/A + 13 + 0.0 + 0.0 + lfnothias + NCGC00385220-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one + positive + lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1177.0","main.cluster index_upperinput":"1177.0"} + 0.9217559999999999 + 1 + COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C3=CC(O)=C(O)C=C3 + Jadhav/Dorrestein + 1 + 331.0813 + CCMSLIB00000847486 + 331.0813 + 0.0 + Jadhav/Dorrestein + 4572197.215817441 + Maxis II HD Q-TOF Bruker + isolated + 0.000305176 + M+H + N/A + LC-ESI + positive + 20.0638 + 5 + 0.715491 + 0.0 + isolated + 1177 + 0.000305176 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + 20.0638 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11346.0","main.cluster index_upperinput":"11346.0"} + 11346 + 26.028 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 84.9454 + N/A + 0.0 + 84.9454 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.5402 + 4 + 0 + Feature Node + N/A + 781710.3130786241 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10319.0","main.cluster index_upperinput":"10319.0"} + 10319 + 20.5402 + -1 + This Node is a Singleton + N/A + 445.1838 + N/A + 0.0 + 445.1838 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.1257 + 8 + 0 + Feature Node + N/A + 3141622.281925241 + 0.0 + 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0 + QQQ + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0.0 + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 56 + 1.31576 + Feature Node + N/A + 8 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"31.0","main.cluster index_upperinput":"31.0"} + 1.31576 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1015 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 514.2428 + N/A + 0.0 + 514.2428 + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.8985 + 4 + 0 + Feature Node + N/A + 3955427.8862255495 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7648.0","main.cluster index_upperinput":"7648.0"} + 7648 + 1.8985 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 496.2182 + N/A + 0.0 + 496.2182 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.1465 + 9 + 0 + Feature Node + N/A + 3556689.0939797275 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5997.0","main.cluster index_upperinput":"5997.0"} + 5997 + 25.1465 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=45&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 126.9672 + N/A + 0.0 + 126.9672 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.3597 + 7 + 0 + Feature Node + N/A + 491199.1512686255 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8188.0","main.cluster index_upperinput":"8188.0"} + 8188 + 35.3597 + -1 + This Node is a Singleton + N/A + 443.3879 + N/A + 0.0 + 443.3879 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.1051 + 5 + 0 + Feature Node + N/A + 31034694.91166747 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13592.0","main.cluster index_upperinput":"13592.0"} + 13592 + 15.1051 + 60 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 428.2066 + N/A + 0.0 + 428.2066 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.1473 + 5 + 0 + Feature Node + N/A + 2641415.507361026 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10265.0","main.cluster index_upperinput":"10265.0"} + 10265 + 13.1473 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 424.232 + N/A + 0.0 + 424.232 + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.602 + 6 + 0 + Feature Node + N/A + 1463936.4035016228 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10432.0","main.cluster index_upperinput":"10432.0"} + 10432 + 8.602 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 440.2278 + N/A + 0.0 + 440.2278 + + + 13 + 0.9145399999999999 + CCMSLIB00005769981 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005769981 + 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 + 0 + Hybrid FT + 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 + 0.0 + Massbank:NA003103 alpha-Santonin|Santonin|(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione + C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005769981 + -1 + 2.4079900000000003 + Feature Node + N/A + 13 + 0.0 + 0.0 + Massbank + Massbank:NA003103 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5.53223 + 1 + O=C1C(OC)=C(OC2=CC(OC)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 + BMDMS-NP + 1 + 375.1079 + CCMSLIB00006443171 + 375.1079 + 0.0 + BMDMS-NP + 1477855.7282944683 + Orbitrap + Commercial standard + 0.0020751999999999997 + [M+H]+ + N/A + ESI + Positive + 22.025 + 2 + 0.770708 + 0.0 + Commercial standard + 13731 + 0.0020751999999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + 22.025 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.7865 + 5 + 0 + Feature Node + N/A + 5634330.456239888 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1580.0","main.cluster index_upperinput":"1580.0"} + 1580 + 32.7865 + 5 + This Node is a Singleton + N/A + 613.4819 + N/A + 0.0 + 613.4819 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.4705 + 2 + 0 + Feature Node + N/A + 697665.1706903478 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13805.0","main.cluster index_upperinput":"13805.0"} + 13805 + 24.4705 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=111&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 222.1849 + N/A + 0.0 + 222.1849 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.8687 + 6 + 0 + Feature Node + N/A + 777952.9862427624 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4452.0","main.cluster index_upperinput":"4452.0"} + 4452 + 3.8687 + 1 + This Node is a Singleton + N/A + 442.2429 + N/A + 0.0 + 442.2429 + + + 28 + 0.780854 + CCMSLIB00003136883 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to Monobehenin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136883 + 5 + 40.5502 + Feature Node + N/A + 28 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Monobehenin from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11.0","main.cluster index_upperinput":"11.0"} + 40.5502 + 3 + N/A + Data from Wolfender/Litaudon + 3 + 397.3821 + CCMSLIB00003136883 + 397.3821 + 0.0 + Data from Wolfender/Litaudon + 6309755.94232601 + HCD + Isolated + 0.016113299999999997 + M+H-H2O + N/A + ESI + Positive + 33.6281 + 5 + 0.780854 + 0.0 + Isolated + 11 + 0.016113299999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 33.6281 + 0.0 + M+H-H2O + + + 13 + 0.7867149999999999 + CCMSLIB00006388888 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006388888 + InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 + 0 + Orbitrap + InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 + 0.0 + 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006388888 + 242 + 12.0098 + Feature Node + N/A + 13 + 0.0 + 0.0 + BMDMS-NP + 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one + Positive + BMDMS-NP + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5042.0","main.cluster index_upperinput":"5042.0"} + 12.0098 + 1 + O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 + BMDMS-NP + 1 + 315.0862 + CCMSLIB00006388888 + 315.0862 + 0.0 + BMDMS-NP + 11875395.741594443 + Orbitrap + Commercial standard + 0.00378418 + [M+H]+ + N/A + ESI + Positive + 24.0569 + 9 + 0.7867149999999999 + 0.0 + Commercial standard + 5042 + 0.00378418 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 24.0569 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.4006 + 9 + 0 + Feature Node + N/A + 4806965.936633 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"39.0","main.cluster index_upperinput":"39.0"} + 39 + 33.4006 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 702.2131 + N/A + 0.0 + 702.2131 + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.5538 + 8 + 0 + Feature Node + N/A + 25210151.04134559 + 0.0 + 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MoNA:VF-NPL-QEHF001257 + monolinolein + positive + MoNA:VF-NPL-QEHF001257 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1547.0","main.cluster index_upperinput":"1547.0"} + 2.2333 + 3 + N/A + MoNA + 3 + 355.2832 + CCMSLIB00004692320 + 355.2832 + 0.0 + MoNA + 23338089.313483216 + ESI-QFT + isolated + 0.000793457 + [M+H]+ + N/A + N/A + positive + 31.2734 + 8 + 0.79115 + 0.0 + isolated + 1547 + 0.000793457 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.2734 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.9898 + 6 + 0 + Feature Node + N/A + 9472291.486647518 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13626.0","main.cluster index_upperinput":"13626.0"} + 13626 + 29.9898 + 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6.7556 + 8 + 0 + Feature Node + N/A + 10831470.32030061 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3546.0","main.cluster index_upperinput":"3546.0"} + 3546 + 6.7556 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 412.2328 + N/A + 0.0 + 412.2328 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.7154 + 7 + 0 + Feature Node + N/A + 26519229.18241005 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1447.0","main.cluster index_upperinput":"1447.0"} + 1447 + 19.7154 + 171 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=18&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 584.2753 + N/A + 0.0 + 584.2753 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.1388 + 4 + 0 + Feature Node + N/A + 610257.3833775778 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7808.0","main.cluster index_upperinput":"7808.0"} + 7808 + 16.1388 + -1 + This Node is a Singleton + N/A + 418.1627 + N/A + 0.0 + 418.1627 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.716 + 1 + 0 + Feature Node + N/A + 1003580.9013168528 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"40.0","main.cluster index_upperinput":"40.0"} + 40 + 17.716 + -1 + This Node is a Singleton + N/A + 573.1586 + N/A + 0.0 + 573.1586 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.3711 + 5 + 0 + Feature Node + N/A + 874757.1413551702 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1403.0","main.cluster index_upperinput":"1403.0"} + 1403 + 13.3711 + -1 + This Node is a Singleton + N/A + 284.1854 + N/A + 0.0 + 284.1854 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.876 + 9 + 0 + Feature Node + N/A + 8203812.43874892 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"208.0","main.cluster index_upperinput":"208.0"} + 208 + 0.876 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 141.9584 + N/A + 0.0 + 141.9584 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.0685 + 5 + 0 + Feature Node + N/A + 8080774.135251883 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10545.0","main.cluster index_upperinput":"10545.0"} + 10545 + 12.0685 + -1 + This Node is a Singleton + N/A + 542.2687 + N/A + 0.0 + 542.2687 + + + 7 + 0.9586879999999999 + CCMSLIB00003138768 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138768 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003138768 + 89 + 3.68468 + Feature Node + N/A + 7 + 0.0 + 0.0 + Data deposited by daniel + Spectral Match to 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine from NIST14 + Positive + Data deposited by daniel + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3285.0","main.cluster index_upperinput":"3285.0"} + 3.68468 + 3 + N/A + Data from Pieter C. Dorrestein + 3 + 778.5389 + CCMSLIB00003138768 + 778.5389 + 0.0 + Data from Pieter C. Dorrestein + 7792913.002486946 + HCD + Isolated + 0.00286865 + M+H + N/A + ESI + Positive + 32.3517 + 5 + 0.9586879999999999 + 0.0 + Isolated + 3285 + 0.00286865 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + 32.3517 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.4645 + 5 + 0 + Feature Node + N/A + 1554467.8640722376 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10261.0","main.cluster index_upperinput":"10261.0"} + 10261 + 23.4645 + -1 + This Node is a Singleton + N/A + 381.0949 + N/A + 0.0 + 381.0949 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.9509 + 5 + 0 + Feature Node + N/A + 6251765.544493575 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"91.0","main.cluster index_upperinput":"91.0"} + 91 + 30.9509 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=96&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 607.2915 + N/A + 0.0 + 607.2915 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.6495 + 8 + 0 + Feature Node + N/A + 2901249.5579880825 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3562.0","main.cluster index_upperinput":"3562.0"} + 3562 + 30.6495 + -1 + This Node is a Singleton + N/A + 335.2561 + N/A + 0.0 + 335.2561 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.1495 + 6 + 0 + Feature Node + N/A + 1290492.1385350684 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3533.0","main.cluster index_upperinput":"3533.0"} + 3533 + 19.1495 + 190 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 521.1291 + N/A + 0.0 + 521.1291 + + + 6 + 0.9110370000000001 + CCMSLIB00005738688 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738688 + 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- + 0 + qTof + 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- + 0.0 + Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid + CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738688 + 5 + 0.6557470000000001 + Feature Node + N/A + 6 + 0.0 + 0.0 + Massbank + Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1068.0","main.cluster index_upperinput":"1068.0"} + 0.6557470000000001 + 3 + CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O + Massbank + 3 + 279.2318 + CCMSLIB00005738688 + 279.2318 + 0.0 + Massbank + 4907598.523328204 + qTof + Isolated + 0.000183105 + M+H + N/A + ESI + Positive + 30.6168 + 9 + 0.9110370000000001 + 0.0 + Isolated + 1068 + 0.000183105 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 30.6168 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.9979 + 3 + 0 + Feature Node + N/A + 3456956.3880056157 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10248.0","main.cluster index_upperinput":"10248.0"} + 10248 + 19.9979 + -1 + This Node is a Singleton + N/A + 549.2309 + N/A + 0.0 + 549.2309 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.5127 + 3 + 0 + Feature Node + N/A + 28902390.895116795 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3.0","main.cluster index_upperinput":"3.0"} + 3 + 33.5127 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 599.4298 + N/A + 0.0 + 599.4298 + + + 9 + 0.8864219999999999 + CCMSLIB00006406564 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006406564 + InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) + 0 + Orbitrap + InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22) + 0.0 + Moupinamide + O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00006406564 + 265 + 3.8858599999999996 + Feature Node + N/A + 9 + 0.0 + 0.0 + BMDMS-NP + Moupinamide + Positive + BMDMS-NP + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4667.0","main.cluster index_upperinput":"4667.0"} + 3.8858599999999996 + 1 + O=C(C=CC1=CC=C(O)C(OC)=C1)NCCC2=CC=C(O)C=C2 + BMDMS-NP + 1 + 314.1388 + CCMSLIB00006406564 + 314.1388 + 0.0 + BMDMS-NP + 2092868.6019164245 + Orbitrap + Commercial standard + 0.0012207000000000001 + [M+H]+ + N/A + ESI + Positive + 14.7321 + 4 + 0.8864219999999999 + 0.0 + Commercial standard + 4667 + 0.0012207000000000001 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=19&task=b47430d7801f42eaa9089739417f3aa1&show=true + 14.7321 + 0.0 + [M+H]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.9508 + 9 + 0 + Feature Node + N/A + 7003543.716786966 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3658.0","main.cluster index_upperinput":"3658.0"} + 3658 + 8.9508 + -1 + This Node is a Singleton + N/A + 177.0546 + N/A + 0.0 + 177.0546 + + + 0.0 + 0.0 + 0.0 + 0.0 + 28.4311 + 7 + 0 + Feature Node + N/A + 263255.7786876307 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3172.0","main.cluster index_upperinput":"3172.0"} + 3172 + 28.4311 + -1 + This Node is a Singleton + N/A + 395.3683 + N/A + 0.0 + 395.3683 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.6519 + 1 + 0 + Feature Node + N/A + 689381.0972960416 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7700.0","main.cluster index_upperinput":"7700.0"} + 7700 + 25.6519 + -1 + This Node is a Singleton + N/A + 691.2397 + N/A + 0.0 + 691.2397 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.9899 + 7 + 0 + Feature Node + N/A + 1334989.6736396959 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4583.0","main.cluster index_upperinput":"4583.0"} + 4583 + 19.9899 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 347.0766 + N/A + 0.0 + 347.0766 + + + 12 + 0.733911 + CCMSLIB00004693356 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004693356 + InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 + 0 + ESI-QFT + InChI=1S/C26H34O11/c1-33-17-6-5-14(10-18(17)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 + 0.0 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004693356 + 75 + 4.63206 + Feature Node + N/A + 12 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF002293 + 2-(hydroxymethyl)-6-[5-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol + positive + MoNA:VF-NPL-QEHF002293 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7719.0","main.cluster index_upperinput":"7719.0"} + 4.63206 + 3 + N/A + MoNA + 3 + 540.2415 + CCMSLIB00004693356 + 540.2415 + 0.0 + MoNA + 1938809.1778773735 + ESI-QFT + isolated + 0.00250244 + [M+NH4]+ + N/A + N/A + positive + 14.4644 + 7 + 0.733911 + 0.0 + isolated + 7719 + 0.00250244 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=124&task=b47430d7801f42eaa9089739417f3aa1&show=true + 14.4644 + 0.0 + [M+NH4]+ + + + 33 + 0.804925 + CCMSLIB00003135173 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 6-Methoxyluteolin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + 216 + 7.2187 + Feature Node + N/A + 33 + 0.0 + 0.0 + Data deposited by lfnothias + Spectral Match to 6-Methoxyluteolin from NIST14 + Positive + Data deposited by lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1581.0","main.cluster index_upperinput":"1581.0"} + 7.2187 + 3 + N/A + Data from Pieter Dorrestein;Ajit Jadhav + 3 + 317.0657 + CCMSLIB00003135173 + 317.0657 + 0.0 + Data from Pieter Dorrestein;Ajit Jadhav + 24909138.866243303 + HCD + Isolated + 0.00228882 + M+H + N/A + ESI + Positive + 18.7482 + 8 + 0.804925 + 0.0 + Isolated + 1581 + 0.00228882 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.7482 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.6812 + 1 + 0 + Feature Node + N/A + 4814437.534327881 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13705.0","main.cluster index_upperinput":"13705.0"} + 13705 + 12.6812 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 528.2239 + N/A + 0.0 + 528.2239 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.5676 + 6 + 0 + Feature Node + N/A + 3274617.1613219967 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1401.0","main.cluster index_upperinput":"1401.0"} + 1401 + 32.5676 + -1 + This Node is a Singleton + N/A + 453.3554 + N/A + 0.0 + 453.3554 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.4046 + 8 + 0 + Feature Node + N/A + 20492889.18461853 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1474.0","main.cluster index_upperinput":"1474.0"} + 1474 + 32.4046 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 327.2897 + N/A + 0.0 + 327.2897 + + + 0.0 + 0.0 + 0.0 + 0.0 + 9.2329 + 4 + 0 + Feature Node + N/A + 3632871.0096798744 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1427.0","main.cluster index_upperinput":"1427.0"} + 1427 + 9.2329 + -1 + This Node is a Singleton + N/A + 362.1959 + N/A + 0.0 + 362.1959 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.3002 + 5 + 0 + Feature Node + N/A + 928920.9852521468 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7861.0","main.cluster index_upperinput":"7861.0"} + 7861 + 20.3002 + -1 + This Node is a Singleton + N/A + 606.2581 + N/A + 0.0 + 606.2581 + + + 0.0 + 0.0 + 0.0 + 0.0 + 9.9061 + 7 + 0 + Feature Node + N/A + 1861615.2573813107 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3747.0","main.cluster index_upperinput":"3747.0"} + 3747 + 9.9061 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 412.2322 + N/A + 0.0 + 412.2322 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.5445 + 5 + 0 + Feature Node + N/A + 5161166.834932342 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4693.0","main.cluster index_upperinput":"4693.0"} + 4693 + 19.5445 + -1 + This Node is a Singleton + N/A + 443.1676 + N/A + 0.0 + 443.1676 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.3754 + 9 + 0 + Feature Node + N/A + 2659849.427211669 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"142.0","main.cluster index_upperinput":"142.0"} + 142 + 17.3754 + -1 + This Node is a Singleton + N/A + 219.1743 + N/A + 0.0 + 219.1743 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.9994 + 2 + 0 + Feature Node + N/A + 5191078.638750628 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4561.0","main.cluster index_upperinput":"4561.0"} + 4561 + 18.9994 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 520.2546 + N/A + 0.0 + 520.2546 + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.2672 + 6 + 0 + Feature Node + N/A + 337465.4015345902 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3612.0","main.cluster index_upperinput":"3612.0"} + 3612 + 22.2672 + -1 + This Node is a Singleton + N/A + 215.1426 + N/A + 0.0 + 215.1426 + + + 43 + 0.78819 + CCMSLIB00005720103 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0 + Orbitrap + """InChI=1S/C30H48O2/c1-25(2)15-14-24(31)30(8)21(25)13-18-29(7)23(30)10-9-22-27(5)16-11-19(26(3,4)32)20(27)12-17-28(22,29)6/h14-15,19-23,32H,9-13,16-18H2,1-8H3/t19-,20-,21?,22+,23-,27-,28+,29+,30-/m0/s1""" + 0.0 + 22-Hydoxy-2-hopen-1-one + CC1(C)C2CC[C@]3([C@@]4(CC[C@H]5[C@H](CC[C@@]5([C@H]4CC[C@@H]3[C@@]2(C)C(=O)C=C1)C)C(C)(O)C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005720103 + 5 + 2.21256 + Feature Node + N/A + 43 + 0.0 + 0.0 + Damien OLIVIER + 22-Hydoxy-2-hopen-1-one + Positive + Damien OLIVIER + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3122.0","main.cluster index_upperinput":"3122.0"} + 2.21256 + 3 + CC1(C)C2CC[C@]3([C@@]4(CC[C@H]5[C@H](CC[C@@]5([C@H]4CC[C@@H]3[C@@]2(C)C(=O)C=C1)C)C(C)(O)C)C)C + Jean-Luc WOLFENDER Pierre-Marie ALLARD + 3 + 441.372 + CCMSLIB00005720103 + 441.372 + 0.0 + Jean-Luc WOLFENDER Pierre-Marie ALLARD + 2790951.1194996247 + Orbitrap + Isolated + 0.0009765619999999999 + [M+H] + N/A + LC-ESI + Positive + 31.6375 + 6 + 0.78819 + 0.0 + Isolated + 3122 + 0.0009765619999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.6375 + 0.0 + [M+H] + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.4986 + 3 + 0 + Feature Node + N/A + 4343848.783345189 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13627.0","main.cluster index_upperinput":"13627.0"} + 13627 + 22.4986 + -1 + This Node is a Singleton + N/A + 353.1356 + N/A + 0.0 + 353.1356 + + + 0.0 + 0.0 + 0.0 + 0.0 + 11.6397 + 7 + 0 + Feature Node + N/A + 2974447.55311586 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1987.0","main.cluster index_upperinput":"1987.0"} + 1987 + 11.6397 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 382.222 + N/A + 0.0 + 382.222 + + + 0.0 + 0.0 + 0.0 + 0.0 + 27.5082 + 8 + 0 + Feature Node + N/A + 9604768.690681214 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"28000.0","main.cluster index_upperinput":"28000.0"} + 28000 + 27.5082 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 702.2137 + N/A + 0.0 + 702.2137 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.0889 + 6 + 0 + Feature Node + N/A + 793809.2960072516 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"161.0","main.cluster index_upperinput":"161.0"} + 161 + 26.0889 + -1 + This Node is a Singleton + N/A + 327.0783 + N/A + 0.0 + 327.0783 + + + 0.0 + 0.0 + 0.0 + 0.0 + 7.3851 + 2 + 0 + Feature Node + N/A + 3251622.919689074 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8223.0","main.cluster index_upperinput":"8223.0"} + 8223 + 7.3851 + -1 + This Node is a Singleton + N/A + 364.1755 + N/A + 0.0 + 364.1755 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.8702 + 7 + 0 + Feature Node + N/A + 2307039.0667282287 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1338.0","main.cluster 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 520.3407 + N/A + 0.0 + 520.3407 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.4127 + 6 + 0 + Feature Node + N/A + 17071044.235387236 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7657.0","main.cluster index_upperinput":"7657.0"} + 7657 + 32.4127 + -1 + This Node is a Singleton + N/A + 675.5529 + N/A + 0.0 + 675.5529 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.1931 + 7 + 0 + Feature Node + N/A + 1071089.8089379522 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5026.0","main.cluster index_upperinput":"5026.0"} + 5026 + 19.1931 + -1 + This Node is a Singleton + N/A + 441.2454 + N/A + 0.0 + 441.2454 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.0833 + 9 + 0 + Feature Node + N/A + 4598514.5786643615 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2577.0","main.cluster index_upperinput":"2577.0"} + 2577 + 34.0833 + -1 + This Node is a Singleton + N/A + 347.2922 + N/A + 0.0 + 347.2922 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.3629 + 5 + 0 + Feature Node + N/A + 1492983.6173541099 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10307.0","main.cluster index_upperinput":"10307.0"} + 10307 + 26.3629 + -1 + This Node is a Singleton + N/A + 553.2992 + N/A + 0.0 + 553.2992 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.0873 + 5 + 0 + Feature Node + N/A + 8985261.855863284 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 313.2739 + N/A + 0.0 + 313.2739 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.25 + 5 + 0 + Feature Node + N/A + 1721610.2383471818 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4789.0","main.cluster index_upperinput":"4789.0"} + 4789 + 16.25 + 60 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 544.2534 + N/A + 0.0 + 544.2534 + + + 0.0 + 0.0 + 0.0 + 0.0 + 4.7289 + 4 + 0 + Feature Node + N/A + 1539419.5226464106 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10404.0","main.cluster index_upperinput":"10404.0"} + 10404 + 4.7289 + 85 + This 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 56 + 1.56247 + Feature Node + N/A + 11 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5812.0","main.cluster index_upperinput":"5812.0"} + 1.56247 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1014 + CCMSLIB00003136238 + 371.1014 + 0.0 + Data from Maria Maansson + 8336688.669635268 + QQQ + Isolated + 0.000579834 + M+H + N/A + ESI + Positive + 31.4129 + 8 + 0.807477 + 0.0 + Isolated + 5812 + 0.000579834 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=93&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.4129 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.3877 + 5 + 0 + Feature Node + N/A + 5475861.977536066 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1414.0","main.cluster index_upperinput":"1414.0"} + 1414 + 14.3877 + -1 + This Node is a Singleton + N/A + 466.2413 + N/A + 0.0 + 466.2413 + + + 8 + 0.8529329999999999 + CCMSLIB00003136238 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0 + QQQ + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0.0 + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 56 + 1.8914099999999998 + Feature Node + N/A + 8 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4605.0","main.cluster index_upperinput":"4605.0"} + 1.8914099999999998 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1013 + CCMSLIB00003136238 + 371.1013 + 0.0 + Data from Maria Maansson + 4049217.420641046 + QQQ + Isolated + 0.0007019039999999999 + M+H + N/A + ESI + Positive + 31.842 + 6 + 0.8529329999999999 + 0.0 + Isolated + 4605 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=93&task=b47430d7801f42eaa9089739417f3aa1&show=true + 31.842 + 0.0 + M+H + + + 13 + 0.80157 + CCMSLIB00005724788 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724788 + InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 + 0 + Orbitrap + InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 + 0.0 + 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol + COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724788 + 111 + 1.21265 + Feature Node + N/A + 13 + 0.0 + 0.0 + Luis Quiros-Guerrero + 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol + Positive + Luis Quiros-Guerrero + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5273.0","main.cluster index_upperinput":"5273.0"} + 1.21265 + 1 + COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O + Wolfender + 1 + 327.1594 + CCMSLIB00005724788 + 327.1594 + 0.0 + Wolfender + 2136568.868979859 + Orbitrap + Isolated + 0.000396729 + M-2H2O+H + N/A + ESI + Positive + 15.8051 + 4 + 0.80157 + 0.0 + Isolated + 5273 + 0.000396729 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 15.8051 + 0.0 + M-2H2O+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 27.2206 + 8 + 0 + Feature Node + N/A + 206911174.46940643 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13598.0","main.cluster index_upperinput":"13598.0"} + 13598 + 27.2206 + -1 + This Node is a Singleton + N/A + 301.1411 + N/A + 0.0 + 301.1411 + + + 6 + 0.955304 + CCMSLIB00004694664 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694664 + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0 + ESI-QFT + InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 + 0.0 + arctiin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004694664 + 393 + 0.43815699999999996 + Feature Node + N/A + 6 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF003601 + arctiin + positive + MoNA:VF-NPL-QEHF003601 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1497.0","main.cluster index_upperinput":"1497.0"} + 0.43815699999999996 + 3 + N/A + MoNA + 3 + 557.1992 + CCMSLIB00004694664 + 557.1992 + 0.0 + MoNA + 8356136.260282811 + ESI-QFT + isolated + 0.00024414099999999997 + [M+Na]+ + N/A + N/A + positive + 15.6449 + 4 + 0.955304 + 0.0 + isolated + 1497 + 0.00024414099999999997 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=35&task=b47430d7801f42eaa9089739417f3aa1&show=true + 15.6449 + 0.0 + [M+Na]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 8.8995 + 5 + 0 + Feature Node + N/A + 1290176.2332343124 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"16227.0","main.cluster index_upperinput":"16227.0"} + 16227 + 8.8995 + -1 + This Node is a Singleton + N/A + 561.1946 + N/A + 0.0 + 561.1946 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.7937 + 5 + 0 + Feature Node + N/A + 905278.2827176421 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7832.0","main.cluster index_upperinput":"7832.0"} + 7832 + 17.7937 + -1 + This Node is a Singleton + N/A + 371.1471 + N/A + 0.0 + 371.1471 + + + 24 + 0.7912680000000001 + CCMSLIB00005467698 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005467698 + + 0 + qTof + + 0.0 + Dihydroactinidiolide + + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005467698 + 5 + 11.0363 + Feature Node + N/A + 24 + 0.0 + 0.0 + Armando Alcazar + Dihydroactinidiolide + Positive + Armando Alcazar + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4559.0","main.cluster index_upperinput":"4559.0"} + 11.0363 + 3 + + Claudia Maier + 3 + 181.122 + CCMSLIB00005467698 + 181.122 + 0.0 + Claudia Maier + 10525073.401965298 + qTof + Isolated + 0.0019989 + M+H + N/A + LC-ESI + Positive + 18.487 + 8 + 0.7912680000000001 + 0.0 + Isolated + 4559 + 0.0019989 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.487 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.7261 + 8 + 0 + Feature Node + N/A + 3554717.7055147756 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3669.0","main.cluster index_upperinput":"3669.0"} + 3669 + 22.7261 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 213.1483 + N/A + 0.0 + 213.1483 + + + 10 + 0.730635 + CCMSLIB00003136733 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136733 + InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1 + 0 + qTof + InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1 + 0.0 + Spectral Match to 9(S)-HpOTrE from NIST14 + CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136733 + 5 + 3.43466 + Feature Node + N/A + 10 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to 9(S)-HpOTrE from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"5524.0","main.cluster index_upperinput":"5524.0"} + 3.43466 + 3 + CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO + Data from Maria Maansson + 3 + 293.21 + CCMSLIB00003136733 + 293.21 + 0.0 + Data from Maria Maansson + 2091757.305600518 + qTof + Isolated + 0.00100708 + M+H-H2O + N/A + ESI + Positive + 26.6121 + 9 + 0.730635 + 0.0 + Isolated + 5524 + 0.00100708 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + 26.6121 + 0.0 + M+H-H2O + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.1977 + 9 + 0 + Feature Node + N/A + 16883976.533224158 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13729.0","main.cluster index_upperinput":"13729.0"} + 13729 + 18.1977 + -1 + This Node is a Singleton + N/A + 298.0471 + N/A + 0.0 + 298.0471 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.9346 + 7 + 0 + Feature Node + N/A + 6394536.185904849 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9.0","main.cluster index_upperinput":"9.0"} + 9 + 33.9346 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 656.2261 + N/A + 0.0 + 656.2261 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.0642 + 8 + 0 + Feature Node + N/A + 12230283.985006649 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"15.0","main.cluster index_upperinput":"15.0"} + 15 + 31.0642 + -1 + This Node is a Singleton + N/A + 659.2879 + N/A + 0.0 + 659.2879 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.8173 + 1 + 0 + Feature Node + N/A + 168835.95168267874 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8005.0","main.cluster index_upperinput":"8005.0"} + 8005 + 20.8173 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 185.1086 + N/A + 0.0 + 185.1086 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.7824 + 7 + 0 + Feature Node + N/A + 2306823.4585964587 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8355.0","main.cluster index_upperinput":"8355.0"} + 8355 + 26.7824 + -1 + This Node is a Singleton + N/A + 369.1807 + N/A + 0.0 + 369.1807 + + + 0.0 + 0.0 + 0.0 + 0.0 + 6.4369 + 1 + 0 + Feature Node + N/A + 306956.11115848785 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8314.0","main.cluster index_upperinput":"8314.0"} + 8314 + 6.4369 + -1 + This Node is a Singleton + N/A + 502.1837 + N/A + 0.0 + 502.1837 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.6017 + 2 + 0 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7810.0","main.cluster index_upperinput":"7810.0"} + 7810 + 18.6019 + 453 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=84&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 432.2018 + N/A + 0.0 + 432.2018 + + + 0.0 + 0.0 + 0.0 + 0.0 + 22.1001 + 6 + 0 + Feature Node + N/A + 472047.20388648333 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7780.0","main.cluster index_upperinput":"7780.0"} + 7780 + 22.1001 + -1 + This Node is a Singleton + N/A + 521.2715 + N/A + 0.0 + 521.2715 + + + 42 + 0.739524 + CCMSLIB00000852963 + N/A + LC-ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000852963 + InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11+,12-,13+,14+/m0/s1 + 0 + Maxis II HD Q-TOF Bruker + InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11+,12-,13+,14+/m0/s1 + 0.0 + NCGC00169726-02_C15H18O4_(3aR,4R,6aR,8S,9aR,9bR)-4,8-Dihydroxy-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one + O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000852963 + 99 + 2.86355 + Feature Node + N/A + 42 + 0.0 + 0.0 + lfnothias + NCGC00169726-02_C15H18O4_(3aR,4R,6aR,8S,9aR,9bR)-4,8-Dihydroxy-3,6,9-tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one + positive + lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7628.0","main.cluster index_upperinput":"7628.0"} + 2.86355 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1248.0","main.cluster index_upperinput":"1248.0"} + 1248 + 3.7499 + 422 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 144.0807 + N/A + 0.0 + 144.0807 + + + 9 + 0.8904719999999999 + CCMSLIB00000221138 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0 + LC-Q-TOF/MS + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0.0 + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 456 + 1.46361 + Feature Node + N/A + 9 + 0.0 + 0.0 + ReSpect + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + Positive + ReSpect + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1183.0","main.cluster index_upperinput":"1183.0"} + 1.46361 + 3 + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + Putative ReSpect Match + 3 + 271.0606 + CCMSLIB00000221138 + 271.0606 + 0.0 + Putative ReSpect Match + 5559069.247025287 + LC-Q-TOF/MS + Isolated + 0.000396729 + [M+H] + N/A + ESI + Positive + 20.0821 + 7 + 0.8904719999999999 + 0.0 + Isolated + 1183 + 0.000396729 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=71&task=b47430d7801f42eaa9089739417f3aa1&show=true + 20.0821 + 0.0 + [M+H] + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.4786 + 9 + 0 + Feature Node + N/A + 53174239.119865336 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"6.0","main.cluster index_upperinput":"6.0"} + 6 + 34.4786 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=99&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 781.1919 + N/A + 0.0 + 781.1919 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.4928 + 8 + 0 + Feature Node + N/A + 2330368.9224305814 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"11194.0","main.cluster index_upperinput":"11194.0"} + 11194 + 26.4928 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=21&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 84.9454 + N/A + 0.0 + 84.9454 + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.3229 + 7 + 0 + Feature Node + N/A + 2859084.691543487 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3714.0","main.cluster index_upperinput":"3714.0"} + 3714 + 3.3229 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 336.2164 + N/A + 0.0 + 336.2164 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.322 + 9 + 0 + Feature Node + N/A + 24368158.024731725 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"779.0","main.cluster index_upperinput":"779.0"} + 779 + 31.322 + -1 + This Node is 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=38&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 151.0387 + N/A + 0.0 + 151.0387 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.2617 + 5 + 0 + Feature Node + N/A + 1645957.1768183797 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13794.0","main.cluster index_upperinput":"13794.0"} + 13794 + 13.2617 + -1 + This Node is a Singleton + N/A + 323.1486 + N/A + 0.0 + 323.1486 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.3451 + 4 + 0 + Feature Node + N/A + 1589489.1557533476 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13816.0","main.cluster index_upperinput":"13816.0"} + 13816 + 25.3451 + 98 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=112&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 731.3459 + N/A + 0.0 + 731.3459 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.8897 + 3 + 0 + Feature Node + N/A + 3659953.090500396 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7707.0","main.cluster index_upperinput":"7707.0"} + 7707 + 34.8897 + -1 + This Node is a Singleton + N/A + 738.5493 + N/A + 0.0 + 738.5493 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.8688 + 5 + 0 + Feature Node + N/A + 308045.3079436157 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3623.0","main.cluster index_upperinput":"3623.0"} + 3623 + 18.8688 + -1 + This Node is a Singleton + N/A + 586.2648 + N/A + 0.0 + 586.2648 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.7345 + 1 + 0 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10299.0","main.cluster index_upperinput":"10299.0"} + 10299 + 13.2416 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 434.2529 + N/A + 0.0 + 434.2529 + + + 0.0 + 0.0 + 0.0 + 0.0 + 11.1891 + 7 + 0 + Feature Node + N/A + 11768549.039192425 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1345.0","main.cluster index_upperinput":"1345.0"} + 1345 + 11.1891 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 197.117 + N/A + 0.0 + 197.117 + + + 25 + 0.819992 + CCMSLIB00004718161 + N/A + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0 + ESI-QTOF + InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 + 0.0 + cirsimaritin + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004718161 + 166 + 1.25911 + Feature Node + N/A + 25 + 0.0 + 0.0 + MoNA:VF-NPL-QTOF000610 + cirsimaritin + positive + MoNA:VF-NPL-QTOF000610 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1157.0","main.cluster index_upperinput":"1157.0"} + 1.25911 + 3 + N/A + MoNA + 3 + 315.0864 + CCMSLIB00004718161 + 315.0864 + 0.0 + MoNA + 5946004.116581957 + ESI-QTOF + isolated + 0.000396729 + [M+H]+ + N/A + N/A + positive + 21.4528 + 6 + 0.819992 + 0.0 + isolated + 1157 + 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This Node is a Singleton + N/A + 333.2765 + N/A + 0.0 + 333.2765 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.8988 + 3 + 0 + Feature Node + N/A + 845097.052697124 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7795.0","main.cluster index_upperinput":"7795.0"} + 7795 + 26.8988 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 514.3885 + N/A + 0.0 + 514.3885 + + + 8 + 0.918408 + CCMSLIB00000221138 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0 + LC-Q-TOF/MS + 1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H + 0.0 + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00000221138 + 456 + 0.0 + Feature Node + N/A + 8 + 0.0 + 0.0 + ReSpect + ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one + Positive + ReSpect + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4520.0","main.cluster index_upperinput":"4520.0"} + 0.0 + 3 + C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O + Putative ReSpect Match + 3 + 271.061 + CCMSLIB00000221138 + 271.061 + 0.0 + Putative ReSpect Match + 3112411.1219316716 + LC-Q-TOF/MS + Isolated + 0.0 + 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2851063.6239308636 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3626.0","main.cluster index_upperinput":"3626.0"} + 3626 + 31.7908 + -1 + This Node is a Singleton + N/A + 455.3366 + N/A + 0.0 + 455.3366 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.559 + 1 + 0 + Feature Node + N/A + 159699.55099075413 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"264.0","main.cluster index_upperinput":"264.0"} + 264 + 21.559 + -1 + This Node is a Singleton + N/A + 593.1866 + N/A + 0.0 + 593.1866 + + + 0.0 + 0.0 + 0.0 + 0.0 + 4.7014 + 1 + 0 + Feature Node + N/A + 206617.8875694272 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"8126.0","main.cluster 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570.4573 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.0682 + 2 + 0 + Feature Node + N/A + 649519.5179768108 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7698.0","main.cluster index_upperinput":"7698.0"} + 7698 + 29.0682 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=125&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 585.3039 + N/A + 0.0 + 585.3039 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.392 + 2 + 0 + Feature Node + N/A + 10142084.553771261 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13610.0","main.cluster index_upperinput":"13610.0"} + 13610 + 15.392 + 359 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=37&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 467.2181 + N/A + 0.0 + 467.2181 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.5955 + 5 + 0 + Feature Node + N/A + 13107874.820961185 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1555.0","main.cluster index_upperinput":"1555.0"} + 1555 + 15.5955 + 1 + This Node is a Singleton + N/A + 478.2435 + N/A + 0.0 + 478.2435 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.8287 + 4 + 0 + Feature Node + N/A + 996411.924837827 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1240.0","main.cluster index_upperinput":"1240.0"} + 1240 + 12.8287 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 526.2639 + N/A + 0.0 + 526.2639 + + + 0.0 + 0.0 + 0.0 + 0.0 + 4.2451 + 7 + 0 + Feature Node + N/A + 3217668.890262785 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1376.0","main.cluster index_upperinput":"1376.0"} + 1376 + 4.2451 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 398.2167 + N/A + 0.0 + 398.2167 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.0998 + 6 + 0 + Feature Node + N/A + 2458290.1741112764 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1170.0","main.cluster index_upperinput":"1170.0"} + 1170 + 24.0998 + 477 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 329.1025 + N/A + 0.0 + 329.1025 + + + 16 + 0.84259 + CCMSLIB00005768077 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005768077 + 1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 + 0 + Hybrid FT + 1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 + 0.0 + Massbank:NA001474 Matairesinol + COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005768077 + 111 + 1.69944 + Feature Node + N/A + 16 + 0.0 + 0.0 + Massbank + Massbank:NA001474 Matairesinol + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4507.0","main.cluster index_upperinput":"4507.0"} + 1.69944 + 3 + COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC=C1O + Massbank + 3 + 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"49.0","main.cluster index_upperinput":"49.0"} + 49 + 26.2503 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=23&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 277.1792 + N/A + 0.0 + 277.1792 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.1082 + 3 + 0 + Feature Node + N/A + 1561522.1956955837 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4694.0","main.cluster index_upperinput":"4694.0"} + 4694 + 16.1082 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 536.2487 + N/A + 0.0 + 536.2487 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.3709 + 1 + 0 + Feature Node + N/A + 1988871.2022478841 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7690.0","main.cluster index_upperinput":"7690.0"} + 7690 + 14.3709 + 211 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 440.1919 + N/A + 0.0 + 440.1919 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.1212 + 9 + 0 + Feature Node + N/A + 1952695.7375194118 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1738.0","main.cluster index_upperinput":"1738.0"} + 1738 + 24.1212 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=23&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 275.1998 + N/A + 0.0 + 275.1998 + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.7091 + 4 + 0 + Feature Node + N/A + 1587109.978741709 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1335.0","main.cluster index_upperinput":"1335.0"} + 1335 + 26.7091 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 514.3885 + N/A + 0.0 + 514.3885 + + + 0.0 + 0.0 + 0.0 + 0.0 + 27.917 + 9 + 0 + Feature Node + N/A + 25071710.31461161 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1344.0","main.cluster index_upperinput":"1344.0"} + 1344 + 27.917 + -1 + This Node is a Singleton + N/A + 317.2088 + N/A + 0.0 + 317.2088 + + + 0.0 + 0.0 + 0.0 + 0.0 + 18.0117 + 1 + 0 + Feature Node + N/A + 3077536.469322812 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13698.0","main.cluster index_upperinput":"13698.0"} + 13698 + 18.0117 + 60 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 526.2438 + N/A + 0.0 + 526.2438 + + + 14 + 0.8394860000000001 + CCMSLIB00003136238 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0 + QQQ + InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 + 0.0 + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003136238 + 56 + 1.8914099999999998 + Feature Node + N/A + 14 + 0.0 + 0.0 + Data deposited by marjo + Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14 + Positive + Data deposited by marjo + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4573.0","main.cluster index_upperinput":"4573.0"} + 1.8914099999999998 + 3 + C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C + Data from Maria Maansson + 3 + 371.1013 + CCMSLIB00003136238 + 371.1013 + 0.0 + Data from Maria Maansson + 11432784.806097012 + QQQ + Isolated + 0.0007019039999999999 + M+H + N/A + ESI + Positive + 34.4763 + 6 + 0.8394860000000001 + 0.0 + Isolated + 4573 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=93&task=b47430d7801f42eaa9089739417f3aa1&show=true + 34.4763 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.4123 + 6 + 0 + Feature Node + N/A + 1915829.6121904906 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2824.0","main.cluster index_upperinput":"2824.0"} + 2824 + 30.4123 + -1 + This Node is a Singleton + N/A + 483.3798 + N/A + 0.0 + 483.3798 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.0585 + 6 + 0 + Feature Node + N/A + 2064226.4155160703 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1322.0","main.cluster index_upperinput":"1322.0"} + 1322 + 15.0585 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 412.2324 + N/A + 0.0 + 412.2324 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.2142 + 1 + 0 + Feature Node + N/A + 1786460.2964522126 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13754.0","main.cluster index_upperinput":"13754.0"} + 13754 + 16.2142 + 483 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=90&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 537.3055 + N/A + 0.0 + 537.3055 + + + 0.0 + 0.0 + 0.0 + 0.0 + 17.493 + 2 + 0 + Feature Node + N/A + 1280291.7782708886 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13826.0","main.cluster index_upperinput":"13826.0"} + 13826 + 17.493 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=64&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 740.3283 + N/A + 0.0 + 740.3283 + + + 0.0 + 0.0 + 0.0 + 0.0 + 31.3803 + 9 + 0 + Feature Node + N/A + 8211091.962950429 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"144.0","main.cluster index_upperinput":"144.0"} + 144 + 31.3803 + 56 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=27&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 554.176 + N/A + 0.0 + 554.176 + + + 0.0 + 0.0 + 0.0 + 0.0 + 10.6748 + 4 + 0 + Feature Node + N/A + 647897.6109037921 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7760.0","main.cluster index_upperinput":"7760.0"} + 7760 + 10.6748 + 168 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=10&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 536.2056 + N/A + 0.0 + 536.2056 + + + 0.0 + 0.0 + 0.0 + 0.0 + 33.9036 + 7 + 0 + Feature Node + N/A + 7136748.895206897 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"311.0","main.cluster index_upperinput":"311.0"} + 311 + 33.9036 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 425.3756 + N/A + 0.0 + 425.3756 + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.6034 + 7 + 0 + Feature Node + N/A + 29285666.017621182 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3540.0","main.cluster index_upperinput":"3540.0"} + 3540 + 30.6034 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 597.4123 + N/A + 0.0 + 597.4123 + + + 8 + 0.837822 + CCMSLIB00005726386 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005726386 + 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 + 0 + Hybrid FT + 1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1 + 0.0 + Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium + CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005726386 + 5 + 2.0446 + Feature Node + N/A + 8 + 0.0 + 0.0 + Massbank + Massbank: Lauramidopropyl betaine|3-(Dodecanoylamino)propyl(carboxymethyl)dimethylammonium|carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"160.0","main.cluster index_upperinput":"160.0"} + 2.0446 + 3 + CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O + Massbank + 3 + 343.2953 + CCMSLIB00005726386 + 343.2953 + 0.0 + Massbank + 1652512.9267020319 + Hybrid FT + Isolated + 0.0007019039999999999 + M + N/A + ESI + Positive + 26.3292 + 6 + 0.837822 + 0.0 + Isolated + 160 + 0.0007019039999999999 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=44&task=b47430d7801f42eaa9089739417f3aa1&show=true + 26.3292 + 0.0 + M + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.3127 + 5 + 0 + Feature Node + N/A + 1638262.7100923914 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"20868.0","main.cluster index_upperinput":"20868.0"} + 20868 + 1.3127 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 430.1639 + N/A + 0.0 + 430.1639 + + + 0.0 + 0.0 + 0.0 + 0.0 + 1.9077 + 3 + 0 + Feature Node + N/A + 3006710.3803407084 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7681.0","main.cluster index_upperinput":"7681.0"} + 7681 + 1.9077 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=104&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 629.2478 + N/A + 0.0 + 629.2478 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.0595 + 5 + 0 + Feature Node + N/A + 925620.7778586963 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10292.0","main.cluster index_upperinput":"10292.0"} + 10292 + 21.0595 + -1 + This Node is a Singleton + N/A + 399.1987 + N/A + 0.0 + 399.1987 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.8005 + 5 + 0 + Feature Node + N/A + 1238174.4810558478 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4536.0","main.cluster index_upperinput":"4536.0"} + 4536 + 21.8005 + 7 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=4&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 361.0927 + N/A + 0.0 + 361.0927 + + + 6 + 0.715584 + CCMSLIB00003135173 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + N/A + 0 + HCD + N/A + 0.0 + Spectral Match to 6-Methoxyluteolin from NIST14 + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003135173 + 216 + 6.6412 + Feature Node + N/A + 6 + 0.0 + 0.0 + Data deposited by lfnothias + Spectral Match to 6-Methoxyluteolin from NIST14 + Positive + Data deposited by lfnothias + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10324.0","main.cluster index_upperinput":"10324.0"} + 6.6412 + 3 + N/A + Data from Pieter Dorrestein;Ajit Jadhav + 3 + 317.0659 + CCMSLIB00003135173 + 317.0659 + 0.0 + Data from Pieter Dorrestein;Ajit Jadhav + 2500317.3073869627 + HCD + Isolated + 0.00210571 + M+H + N/A + ESI + Positive + 19.7429 + 7 + 0.715584 + 0.0 + Isolated + 10324 + 0.00210571 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=32&task=b47430d7801f42eaa9089739417f3aa1&show=true + 19.7429 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 26.1007 + 5 + 0 + Feature Node + N/A + 1966459.9164168458 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13776.0","main.cluster index_upperinput":"13776.0"} + 13776 + 26.1007 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=112&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 569.2947 + N/A + 0.0 + 569.2947 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.1849 + 1 + 0 + Feature Node + N/A + 2309222.967759012 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7665.0","main.cluster index_upperinput":"7665.0"} + 7665 + 14.1849 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 498.1893 + N/A + 0.0 + 498.1893 + + + 0.0 + 0.0 + 0.0 + 0.0 + 34.9986 + 8 + 0 + Feature Node + N/A + 12893101.447830036 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1287.0","main.cluster index_upperinput":"1287.0"} + 1287 + 34.9986 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=28&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 429.3727 + N/A + 0.0 + 429.3727 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.0985 + 1 + 0 + Feature Node + N/A + 9611662.887105402 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13613.0","main.cluster index_upperinput":"13613.0"} + 13613 + 15.0985 + 483 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=90&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 501.2843 + N/A + 0.0 + 501.2843 + + + 0.0 + 0.0 + 0.0 + 0.0 + 2.2177 + 7 + 0 + Feature Node + N/A + 2496066.8787167324 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4327.0","main.cluster index_upperinput":"4327.0"} + 4327 + 2.2177 + 422 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=108&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 144.0808 + N/A + 0.0 + 144.0808 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.8266 + 9 + 0 + Feature Node + N/A + 14038481.12340129 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1244.0","main.cluster index_upperinput":"1244.0"} + 1244 + 29.8266 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 309.2411 + N/A + 0.0 + 309.2411 + + + 0.0 + 0.0 + 0.0 + 0.0 + 29.3317 + 7 + 0 + Feature Node + N/A + 3079919.5441019232 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10291.0","main.cluster index_upperinput":"10291.0"} + 10291 + 29.3317 + 443 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 540.3076 + N/A + 0.0 + 540.3076 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.1885 + 7 + 0 + Feature Node + N/A + 12596999.115117373 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"9302.0","main.cluster index_upperinput":"9302.0"} + 9302 + 35.1885 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=34&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 797.5184 + N/A + 0.0 + 797.5184 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.1892 + 1 + 0 + Feature Node + N/A + 4973554.70633117 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7624.0","main.cluster index_upperinput":"7624.0"} + 7624 + 21.1892 + 361 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 400.1524 + N/A + 0.0 + 400.1524 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.3335 + 4 + 0 + Feature Node + N/A + 502578.4016431629 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4914.0","main.cluster index_upperinput":"4914.0"} + 4914 + 21.3335 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 646.4011 + N/A + 0.0 + 646.4011 + + + 8 + 0.815705 + CCMSLIB00005738370 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005738370 + 1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+ + 0 + qTof + 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InChI=1S/C22H28O8/c1-13-5-4-6-16(11-23)10-19-20(14(2)21(26)29-19)18(9-13)30-22(27)17(12-24)7-8-28-15(3)25/h5,7,10,18-20,23-24H,2,4,6,8-9,11-12H2,1,3H3/b13-5+,16-10-,17-7-/t18-,19+,20+/m0/s1 + 0 + ESI-QFT + InChI=1S/C22H28O8/c1-13-5-4-6-16(11-23)10-19-20(14(2)21(26)29-19)18(9-13)30-22(27)17(12-24)7-8-28-15(3)25/h5,7,10,18-20,23-24H,2,4,6,8-9,11-12H2,1,3H3/b13-5+,16-10-,17-7-/t18-,19+,20+/m0/s1 + 0.0 + [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate + N/A + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00004711258 + 117 + 2.5070799999999998 + Feature Node + N/A + 27 + 0.0 + 0.0 + MoNA:VF-NPL-QEHF020195 + [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate + positive + MoNA:VF-NPL-QEHF020195 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"10246.0","main.cluster index_upperinput":"10246.0"} + 2.5070799999999998 + 3 + N/A + MoNA + 3 + 438.2131 + CCMSLIB00004711258 + 438.2131 + 0.0 + MoNA + 4106778.1487845406 + ESI-QFT + isolated + 0.00109863 + [M+NH4]+ + N/A + N/A + positive + 19.5227 + 3 + 0.7553270000000001 + 0.0 + isolated + 10246 + 0.00109863 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=81&task=b47430d7801f42eaa9089739417f3aa1&show=true + 19.5227 + 0.0 + [M+NH4]+ + + + 0.0 + 0.0 + 0.0 + 0.0 + 30.9772 + 7 + 0 + Feature Node + N/A + 4732987.14616393 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1317.0","main.cluster index_upperinput":"1317.0"} + 1317 + 30.9772 + -1 + This Node is a Singleton + N/A + 515.3208 + N/A + 0.0 + 515.3208 + + + 0.0 + 0.0 + 0.0 + 0.0 + 19.1124 + 5 + 0 + Feature Node + N/A + 1079522.7680494145 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3815.0","main.cluster index_upperinput":"3815.0"} + 3815 + 19.1124 + -1 + This Node is a Singleton + N/A + 385.1625 + N/A + 0.0 + 385.1625 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.5907 + 7 + 0 + Feature Node + N/A + 2264512.9999624 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7704.0","main.cluster index_upperinput":"7704.0"} + 7704 + 23.5907 + 5 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 181.1221 + N/A + 0.0 + 181.1221 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.7586 + 4 + 0 + Feature Node + N/A + 894749.74208427 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1245.0","main.cluster index_upperinput":"1245.0"} + 1245 + 20.7586 + -1 + This Node is a Singleton + N/A + 323.0525 + N/A + 0.0 + 323.0525 + + + 0.0 + 0.0 + 0.0 + 0.0 + 20.4731 + 3 + 0 + Feature Node + N/A + 1175551.920766687 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4649.0","main.cluster index_upperinput":"4649.0"} + 4649 + 20.4731 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=7&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 514.3224 + N/A + 0.0 + 514.3224 + + + 16 + 0.892134 + CCMSLIB00005739719 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005739719 + 1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 + 0 + qTof + 1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 + 0.0 + Massbank:PR303918 Arctigenin + COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005739719 + 111 + 2.45341 + Feature Node + N/A + 16 + 0.0 + 0.0 + Massbank + Massbank:PR303918 Arctigenin + Positive + Massbank + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2478.0","main.cluster index_upperinput":"2478.0"} + 2.45341 + 3 + COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1 + Massbank + 3 + 373.1641 + CCMSLIB00005739719 + 373.1641 + 0.0 + Massbank + 3618928.2210599985 + qTof + Isolated + 0.000915527 + M+H + N/A + ESI + Positive + 18.4965 + 6 + 0.892134 + 0.0 + Isolated + 2478 + 0.000915527 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + 18.4965 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.6786 + 9 + 0 + Feature Node + N/A + 700451.7257199598 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1326.0","main.cluster index_upperinput":"1326.0"} + 1326 + 25.6786 + -1 + This Node is a Singleton + N/A + 325.2346 + N/A + 0.0 + 325.2346 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.2382 + 3 + 0 + Feature Node + N/A + 1319784.723544864 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7667.0","main.cluster index_upperinput":"7667.0"} + 7667 + 23.2382 + 99 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 227.1069 + N/A + 0.0 + 227.1069 + + + 0.0 + 0.0 + 0.0 + 0.0 + 15.9302 + 5 + 0 + Feature Node + N/A + 2344425.0616729814 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4548.0","main.cluster index_upperinput":"4548.0"} + 4548 + 15.9302 + 45 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=8&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 595.1663 + N/A + 0.0 + 595.1663 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.5617 + 6 + 0 + Feature Node + N/A + 1570664.1746289209 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13800.0","main.cluster index_upperinput":"13800.0"} + 13800 + 23.5617 + -1 + This Node is a Singleton + N/A + 465.1189 + N/A + 0.0 + 465.1189 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9847 + 4 + 0 + Feature Node + N/A + 1199727.4230490352 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"22.0","main.cluster index_upperinput":"22.0"} + 22 + 0.9847 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 178.9461 + N/A + 0.0 + 178.9461 + + + 0.0 + 0.0 + 0.0 + 0.0 + 14.1456 + 7 + 0 + Feature Node + N/A + 1981904.425281821 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4829.0","main.cluster index_upperinput":"4829.0"} + 4829 + 14.1456 + -1 + This Node is a Singleton + N/A + 289.1412 + N/A + 0.0 + 289.1412 + + + 0.0 + 0.0 + 0.0 + 0.0 + 24.9887 + 7 + 0 + Feature Node + N/A + 4076907.9954415904 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1217.0","main.cluster index_upperinput":"1217.0"} + 1217 + 24.9887 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=55&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 254.0837 + N/A + 0.0 + 254.0837 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.248 + 2 + 0 + Feature Node + N/A + 2623670.973610177 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7639.0","main.cluster index_upperinput":"7639.0"} + 7639 + 25.248 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=125&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 699.2061 + N/A + 0.0 + 699.2061 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.0693 + 8 + 0 + Feature Node + N/A + 5528466.66711173 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2783.0","main.cluster index_upperinput":"2783.0"} + 2783 + 32.0693 + 36 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=15&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 598.4885 + N/A + 0.0 + 598.4885 + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.9983 + 4 + 0 + Feature Node + N/A + 3945561.505261169 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4532.0","main.cluster index_upperinput":"4532.0"} + 4532 + 16.9983 + -1 + This Node is a Singleton + N/A + 501.1009 + N/A + 0.0 + 501.1009 + + + 25 + 0.938098 + CCMSLIB00003134510 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134510 + InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 0 + qTof + InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 + 0.0 + Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 + CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134510 + 443 + 1.0598 + Feature Node + N/A + 25 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1395.0","main.cluster index_upperinput":"1395.0"} + 1.0598 + 3 + CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O + Data from Wolfender/Litaudon + 3 + 518.3226 + CCMSLIB00003134510 + 518.3226 + 0.0 + Data from Wolfender/Litaudon + 10916464.725525787 + qTof + Isolated + 0.000549316 + M+Na + N/A + ESI + Positive + 30.731 + 8 + 0.938098 + 0.0 + Isolated + 1395 + 0.000549316 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=2&task=b47430d7801f42eaa9089739417f3aa1&show=true + 30.731 + 0.0 + M+Na + + + 0.0 + 0.0 + 0.0 + 0.0 + 16.6026 + 6 + 0 + Feature Node + N/A + 3188641.028032116 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"13737.0","main.cluster index_upperinput":"13737.0"} + 13737 + 16.6026 + 1 + This Node is a Singleton + N/A + 905.4157 + N/A + 0.0 + 453.2079 + + + 17 + 0.8093520000000001 + CCMSLIB00003134993 + N/A + ESI + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134993 + 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 + qTof + 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 + Spectral Match to Phytosphingosine from NIST14 + CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00003134993 + 5 + 0.671137 + Feature Node + N/A + 17 + 0.0 + 0.0 + Data deposited by pmallard + Spectral Match to Phytosphingosine from NIST14 + Positive + Data deposited by pmallard + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1201.0","main.cluster index_upperinput":"1201.0"} + 0.671137 + 3 + CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O + Data from 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1645409.6360419078 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1954.0","main.cluster index_upperinput":"1954.0"} + 1954 + 16.9414 + -1 + This Node is a Singleton + N/A + 401.1586 + N/A + 0.0 + 401.1586 + + + 0.0 + 0.0 + 0.0 + 0.0 + 13.1645 + 5 + 0 + Feature Node + N/A + 995359.8572263932 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2541.0","main.cluster index_upperinput":"2541.0"} + 2541 + 13.1645 + 1 + This Node is a Singleton + N/A + 464.2278 + N/A + 0.0 + 464.2278 + + + 0.0 + 0.0 + 0.0 + 0.0 + 23.2532 + 4 + 0 + Feature Node + N/A + 319758.70394855225 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"2678.0","main.cluster 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https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=85&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 582.2568 + N/A + 0.0 + 582.2568 + + + 0.0 + 0.0 + 0.0 + 0.0 + 12.9021 + 4 + 0 + Feature Node + N/A + 741533.258466238 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"1307.0","main.cluster index_upperinput":"1307.0"} + 1307 + 12.9021 + 1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=3&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 426.2478 + N/A + 0.0 + 426.2478 + + + 0.0 + 0.0 + 0.0 + 0.0 + 25.6519 + 1 + 0 + Feature Node + N/A + 978485.4853071215 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7678.0","main.cluster index_upperinput":"7678.0"} + 7678 + 25.6519 + -1 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=125&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 713.2216 + N/A + 0.0 + 713.2216 + + + 0.0 + 0.0 + 0.0 + 0.0 + 35.068 + 7 + 0 + Feature Node + N/A + 1608779.9360603692 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"25587.0","main.cluster index_upperinput":"25587.0"} + 25587 + 35.068 + 5 + This Node is a Singleton + N/A + 613.48 + N/A + 0.0 + 613.48 + + + 0.0 + 0.0 + 0.0 + 0.0 + 32.6003 + 7 + 0 + Feature Node + N/A + 79167996.215047 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"3700.0","main.cluster index_upperinput":"3700.0"} + 3700 + 32.6003 + 41 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=11&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 311.3123 + N/A + 0.0 + 311.3123 + + + 0.0 + 0.0 + 0.0 + 0.0 + 0.9236 + 4 + 0 + Feature Node + N/A + 1233575.6815463016 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"25.0","main.cluster index_upperinput":"25.0"} + 25 + 0.9236 + 10 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?view=network_displayer&componentindex=88&task=b47430d7801f42eaa9089739417f3aa1&show=true + N/A + 134.9562 + N/A + 0.0 + 134.9562 + + + 0.0 + 0.0 + 0.0 + 0.0 + 21.4991 + 1 + 0 + Feature Node + N/A + 1893273.5448573981 + 0.0 + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"7650.0","main.cluster index_upperinput":"7650.0"} + 7650 + 21.4991 + -1 + This Node 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http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724039 + + 0 + qTof + + 0.0 + Aminobacteriohopanetriol + + http://gnps.ucsd.edu/ProteoSAFe/gnpslibraryspectrum.jsp?SpectrumID=CCMSLIB00005724039 + -1 + 2.01035 + Feature Node + N/A + 6 + 0.0 + 0.0 + AMarshall + Aminobacteriohopanetriol + Positive + AMarshall + https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=b47430d7801f42eaa9089739417f3aa1&view=view_all_clusters_withID&show=true#{"main.cluster index_lowerinput":"4563.0","main.cluster index_upperinput":"4563.0"} + 2.01035 + 3 + + ECarlson + 3 + 546.4881 + CCMSLIB00005724039 + 546.4881 + 0.0 + ECarlson + 6951383.034211076 + qTof + Crude + 0.00109863 + M+H + N/A + LC-ESI + Positive + 31.0883 + 7 + 0.793813 + 0.0 + Crude + 4563 + 0.00109863 + This Node is a Singleton + 31.0883 + 0.0 + M+H + + + 0.0 + 0.0 + 0.0 + 0.0 + 3.7844 + 5 + 0 + Feature Node + N/A + 1062059.4863244041 + 0.0 + 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b/spec2vec/tools/spec2vec/create_graphml.py index 331487ad..9560e753 100644 --- a/spec2vec/tools/spec2vec/create_graphml.py +++ b/spec2vec/tools/spec2vec/create_graphml.py @@ -57,6 +57,16 @@ def main(): output_pairs = os.path.join(args.output_folder, "filtered_pairs.tsv") molecular_network_filtering_library.output_graph_with_headers(G, output_pairs) + # Reset component index based on the new network topology + component_index = 0 + for component in nx.connected_components(G): + component_index += 1 + for node in component: + if len(component) == 1: + G.node[node]['componentindex'] = "-1" + else: + G.node[node]['componentindex'] = str(component_index) + nx.write_graphml(G, output_graphml) if __name__ == "__main__":