{"id":30078,"npaid":"NPA030078","original_name":"Diethyl phthalate","mol_formula":"C12H14O4","mol_weight":"222.2400","exact_mass":"222.0892","inchikey":"FLKPEMZONWLCSK-UHFFFAOYSA-N","smiles":"CCOC(=O)C1=CC=CC=C1C(=O)OCC","cluster_id":8824,"node_id":5955,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3","m_plus_h":"223.0965","m_plus_na":"245.0784","origin_reference":{"doi":"10.1007/s13205-016-0398-6","pmid":28330133,"authors":"Mangamuri, U; Muvva, V; Poda, S; Naragani, K; Munaganti, RK; Chitturi, B; Yenamandra, V","title":"Bioactive metabolites produced by Streptomyces Cheonanensis VUK-A from Coringa mangrove sediments: isolation, structure elucidation and bioactivity.","journal":"3 Biotech","year":2016,"volume":"6","issue":"1","pages":"63"},"origin_organism":{"id":10166,"type":"Bacterium","genus":"Streptomyces","species":"cheonanensis","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/s13205-016-0398-6","structure_smiles":"CCOC(=O)C1=CC=CC=C1C(=O)OCC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135032%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135405%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135805%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135851%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003135966%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003136861%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137249%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003137715%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138370%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003138684%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139615%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139793%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139894%Spectral Match to Diethyl phthalate from NIST14%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946046%Suspect related to Diethyl phthalate (predicted molecular formula: C11H10O3) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946047%Suspect related to Diethyl phthalate (predicted molecular formula: C12H12O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946048%Suspect related to Diethyl phthalate (predicted molecular formula: C12H18O4) with delta m/z 4.032 (putative explanation: x2 reduction; atomic difference: 4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946049%Suspect related to Diethyl phthalate (predicted molecular formula: C13H18O4) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946050%Suspect related to Diethyl phthalate (predicted molecular formula: C18H24O3) with delta m/z 66.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946051%Suspect related to Diethyl phthalate (predicted molecular formula: C22H30O6) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009946052%Suspect related to Diethyl phthalate (predicted molecular formula: C24H38O4) with delta m/z 168.188 (putative explanation: Brij 35 synthetic polymer terminus; atomic difference: 12C,24H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954264%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C12H12O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954265%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C11H12O4) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954266%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C13H22N4O) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954267%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C15H20O4) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954268%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C16H22O4) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954269%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C24H38O4) with delta m/z 168.188 (putative explanation: Brij 35 synthetic polymer terminus; atomic difference: 12C,24H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954270%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C8H22N8O3) with delta m/z 56.097 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954271%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C15H14O6) with delta m/z 67.99 (putative explanation: unspecified; atomic difference: 3C,2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009954272%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula: C18H19N2O5P) with delta m/z 152.011 (putative explanation: 3,4,5-Trihydroxybenzoic acid|4-Chloro-Threonine; atomic difference: 7C, 4H, 4O|unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009992649%Suspect related to Spectral Match to Diethyl phthalate from NIST14 (predicted molecular formula: unknown) with delta m/z 71.983 (putative explanation: unspecified; atomic difference: 2C,3O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730233%Massbank:EQ367207 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730352%Massbank:EQ367251 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005730697%Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731093%Massbank:EQ367254 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731340%Massbank:EQ367253 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731476%Massbank:EQ367203 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005731999%Massbank:EQ367258 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732537%Massbank:EQ367202 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732613%Massbank:EQ367255 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732836%Massbank:EQ367256 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732846%Massbank:EQ367208 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005732848%Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733349%Massbank:EQ367205 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005733769%Massbank:EQ367206 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734265%Massbank:EQ367209 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005734468%Massbank:EQ367257 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005735054%Massbank:EQ367201 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738149%Massbank:RP020001 Diethylphthalate|DIETHYL PHTHALATE|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738756%Massbank:RP020003 Diethylphthalate|DIETHYL PHTHALATE|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005738862%Massbank:RP020002 Diethylphthalate|DIETHYL PHTHALATE|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005761883%Massbank:LU101453 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005762615%Massbank:LU101452 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005763191%Massbank:LU101402 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005763250%Massbank:LU101456 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005763425%Massbank:LU101403 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005764374%Massbank:LU101451 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005764567%Massbank:LU101455 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005765228%Massbank:LU101454 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005766428%Massbank:LU101406 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005766434%Massbank:LU101405 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005766541%Massbank:LU101401 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005766762%Massbank:LU101404 Diethyl phthalate|diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000841692%MassbankEU:SM835301 Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568391%MoNA:937372 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568545%MoNA:934605 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568555%MoNA:958521 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568652%MoNA:934507 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568739%MoNA:934502 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568772%MoNA:937408 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568824%MoNA:934518 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000568854%MoNA:934648 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569087%MoNA:934728 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569092%MoNA:933119 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569105%MoNA:937356 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569145%MoNA:958469 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569153%MoNA:957944 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569167%MoNA:958601 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569173%MoNA:960910 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569211%MoNA:933617 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000569250%MoNA:933702 Diethyl phthalate (NF)%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579692%Diethyl phthalate%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106249%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C11H10O3 / BUDDY: C11H10O3) with delta m/z -32.026 (putative explanation: nan (reverse); atomic difference: -1C,-4H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106250%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C12H12O3 / BUDDY: C12H12O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106251%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C12H18O4 / BUDDY: C12H18O4) with delta m/z 4.032 (putative explanation: x2 reduction; atomic difference: 4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106252%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C13H18O4 / BUDDY: C13H18O4) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106253%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C18H24O3 / BUDDY: C18H24O3) with delta m/z 66.083 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106254%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C22H30O6 / BUDDY: C22H30O6) with delta m/z 168.114 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012106255%Suspect related to Diethyl phthalate (predicted molecular formula SIRIUS: C24H38O4 / BUDDY: C24H38O4) with delta m/z 168.188 (putative explanation: Brij 35 synthetic polymer terminus; atomic difference: 12C,24H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114467%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C12H12O3 / BUDDY: C12H12O3) with delta m/z -18.011 (putative explanation: Dehydration|Pyro-glu from E|carbodiimide crosslinker; atomic difference: -2H,-1O|-2H,-1O|-2H,-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114468%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C11H12O4 / BUDDY: C7H8N6O2) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114469%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C13H22N4O / BUDDY: C16H26S) with delta m/z 28.083 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114470%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C15H20O4 / BUDDY: C11H16N6O2) with delta m/z 42.047 (putative explanation: Ala->Leu/Ile substitution|Gly->Val substitution|Propyl|tri-Methylation|unspecified; atomic difference: 3C,6H|3C,6H|3C,6H|3C,6H|3C,H6) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114471%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C16H22O4 / BUDDY: C16H22O4) with delta m/z 56.062 (putative explanation: Diethylation, analogous to Dimethylation|Gly->Leu/Ile substitution; atomic difference: 4C,8H|4C,8H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114472%Suspect related to Massbank:EQ367204 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C24H38O4 / BUDDY: C24H38O4) with delta m/z 168.188 (putative explanation: Brij 35 synthetic polymer terminus; atomic difference: 12C,24H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114473%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C8H22N8O3 / BUDDY: C12H26N2O5) with delta m/z 56.097 (putative explanation: unspecified; atomic difference: unspecified) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114474%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C15H14O6 / BUDDY: C11H10N6O4) with delta m/z 67.99 (putative explanation: unspecified; atomic difference: 3C,2O) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012114475%Suspect related to Massbank:EQ367252 Diethyl-phthalate|Diethyl phthalate|Diethyl benzene-1,2-dicarboxylate (predicted molecular formula SIRIUS: C18H19N2O5P / BUDDY: C17H18N4O4S) with delta m/z 152.011 (putative explanation: 3,4,5-Trihydroxybenzoic acid|4-Chloro-Threonine; atomic difference: 7C, 4H, 4O|unspecified) [M-H]-%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012152852%Suspect related to Spectral Match to Diethyl phthalate from NIST14 (predicted molecular formula SIRIUS: unknown / BUDDY: unknown) with delta m/z 71.983 (putative explanation: unspecified; atomic difference: 2C,3O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012194725%Diethyl Phthalate%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00003139446%Diethyl Phthalate%3"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CCOC(=O)C1=CC=CC=C1C(=O)OCC","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=FLKPEMZONWLCSK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.","substituents":["Benzoate ester","Benzoyl","Dicarboxylic acid or derivatives","Carboxylic acid ester","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001350","name":"Benzoic acid esters","chemont_id":"CHEMONTID:0001350","description":"Ester derivatives of benzoic acid."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:34698","annotations":["ethyl ester","diester","phthalate ester"]},{"source":"KEGG","source_id":"C14175","annotations":["Phthalates"]}],"predicted_chebi_terms":["carbonyl compound (CHEBI:36586)","dicarboxylic acid (CHEBI:35692)","carboxylic ester (CHEBI:33308)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzoate ester (CHEBI:36054)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Shikimic acids and derivatives","Simple phenolic acids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenolic acids (C6-C1)"]}}