Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID,Successor_Name,Successor_SMILES,Evidence_DOI,Evidence_Ref,Source_Comment,Source_Comment_Full,Dataset_DOI,Dataset_Ref,Enzyme,Biosystem,Reaction_SMILES,Identification_Level,Instrument,Fragmentation_Information,Reaction_Steps,Notes
13101,6PPD,CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,Ozone,154926030,6PPD-quinone,CC(C)CC(C)NC1=CC(=O)C(NC2=CC=CC=C2)=CC1(=O),10.1126/science.abd6951,"Tian, Z. et al. (2020) A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon, Science. DOI: 10.1126/science.abd6951 ",10.1126/science.abd6951,"Tian, Z. et al. (2020) A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon, Science. DOI: 10.1126/science.abd6951 ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Environment,CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1>[ozone]>CC(C)CC(C)NC1=CC(=O)C(NC2=CC=CC=C2)=CC1(=O) 6PPD to 6PPD-quinone,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,"Fish (trout), shrimp",CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,3,LC-ESI(+)-QTOF,CID 10 eV:225.1386|302.1763; CID 20 eV:195.1029|225.1386|272.1421|302.1763; CID 40 eV:194.0957|225.1386|272.1421|301.1696,,Previously identified as a metabolite in rainbow trout by Dubreil et al. (DOI: 10.1016/j.foodchem.2019.05.056) and carp by Doerge et al. (DOI: 10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I)
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1016/j.foodchem.2019.05.056,Dubreil et al. 2019. Dye residues in aquaculture products: Targeted and metabolomics mass spectrometric approaches to track their abuse. Food Chemistry. DOI: 10.1016/j.foodchem.2019.05.056,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (rainbow trout),CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Demethylation,71091427,4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I,Doerge et al. 1998. Analysis of malachite green and metabolites in fish using liquid chromatography atmospheric pressure chemical ionization mass spectrometry. Rapid Communications in Mass Spectrometry. DOI: 10.1002/(SICI)1097-0231(19981115)12:21<1625::AID-RCM373>3.0.CO;2-I,10.1016/j.foodchem.2021.130567,"Baesu, A., Audet, C., & Bayen, S. (2021). Evaluation of different extractions for the metabolite identification of malachite green in brook trout and shrimp. Food Chemistry, 130567. DOI: 10.1016/j.foodchem.2021.130567",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (carp),CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C Leucomalachite green to 4-[[4-(Dimethylamino) phenyl]-phenylmethyl]-N-methylaniline,NA,NA,NA,,NA
67215,Leucomalachite green,CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,Di-demethylation,12421730,"4,4'-(Phenylmethylene)bis(N-methylaniline)",CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),"CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C>[di-demethylation]>CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC Leucomalachite green to 4,4'-(Phenylmethylene)bis(N-methylaniline)",3,LC-ESI(+)-QTOF,CID 10 eV:211.1216; CID 20 eV:107.0551|211.1216|272.1436|288.1623; CID 40 eV: 194.0970|211.1216|287.1540,, 
11294,Malachite green,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-],Thermally induced deconjugation and demethylation,19064224,4-(Methylamino)benzophenone,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Submitted to Current Research in Food Science (under review)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3.[Cl-]>[Thermally induced deconjugation and demethylation]>CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Malachite green to 4-(Methylamino)benzophenone,3,LC-ESI(+)-QTOF,CID 10 eV: 122.0965|147.0914; CID 20 eV:122.0965|147.0914|184.0735; CID 40 eV: 146.9819|184.0735,,Trout exposure as Malachite green-chloride (PubChem ID 11294)
11295,Malachite green cation,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3,Thermally induced deconjugation and demethylation,19064224,4-(Methylamino)benzophenone,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Current Research in Food Science. DOI: 10.1016/j.crfs.2021.09.010",10.1016/j.crfs.2021.09.010,"Baesu, A., Audet, C., Bayen, S. Application of non-target analysis to study the thermal transformation of malachite and leucomalachite green in brook trout and shrimp. Submitted to Current Research in Food Science (under review)",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Fish (trout),CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3>[Thermally induced deconjugation and demethylation]>CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2 Malachite green cation to 4-(Methylamino)benzophenone,3,LC-ESI(+)-QTOF,CID 10 eV: 122.0965|147.0914; CID 20 eV:122.0965|147.0914|184.0735; CID 40 eV: 146.9819|184.0735,,Trout exposure as Malachite green-chloride (PubChem ID 11294)
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/hydroxylation,14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/hydroxylation]>C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorooctanol,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-SO3H/+.OH]
14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,HF loss,67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F>[HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F Perfluorooctanol to Perfluorooctanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF]
67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,Oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluorooctanoyl fluoride to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF/+H2O/eaq-/.OH]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/oxidation/HF loss,67634,Perfluorooctanoyl fluoride,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F PFOS to Perfluorooctanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-SO3H/+.OH/-HF]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOS to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-SO3H/+.2OH/-2HF/+H2O/eaq-/]
14571268,Perfluorooctanol,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F,Oxidation/HF loss,9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(O)(F)F)(F)F)(F)F)(F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluorooctanol to PFOA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-2HF/H2O/eaq-/.OH]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation,22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation]>C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluoroheptanol,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-COOH/+.OH]
22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,HF loss,67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F Perfluoroheptanol to Perfluoroheptanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF]
67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,Oxidation/HF loss,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F>[Oxidation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluoroheptanoyl fluoride to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-HF/+H2O/eaq-/.OH]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation/HF loss,67817,Perfluoroheptanoyl fluoride,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F PFOA to Perfluoroheptanoyl fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-COOH/+.OH/-HF]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/hydroxylation/HF loss,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/hydroxylation/HF loss]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFOA to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-COOH/+.OH/-2HF]
22160290,Perfluoroheptanol,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,HF loss/oxidation,67818,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[HF loss/oxidation]>C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O Perfluoroheptanol to PFHpA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-HF/+H2O/eaq-/.OH]
67819,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFHpA to PFHxA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHxA to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFPeA to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,CF2 loss,62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O>[CF2 loss]>C(=O)(C(C(F)(F)F)(F)F)O PFBA to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-CF2]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,280,Carbon dioxide,C(=O)=O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>C(=O)=O PFPA to Carbon dioxide,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,962,Water,O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>O PFPA to Water,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,28179,Fluoride,[F-],10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>[F-] PFPA to Fluoride,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,Hydroxylation/mineralization ,1117,Sulphate,[O-]S(=O)(=O)[O-],10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(F)(F)F)(F)F)O>[Hydroxylation/mineralization ]>[O-]S(=O)(=O)[O-] PFPA to Sulphate,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[+e-/eaq-/Ar+/+.OH/Mineralization]
67819,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x2),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x2)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHpA to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-2CF2]
67819,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x3),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x3)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFHpA to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-3CF2]
67819,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,CF2 loss (x4),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[CF2 loss (x4)]>C(=O)(C(C(F)(F)F)(F)F)O PFHpA to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-4CF2]
67819,PFHpA,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/sulphonation,67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/sulphonation]>C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F PFHpA to PFHxS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-CO2/+.SO3]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O PFHxS to PFHxA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-.SO3/+CO2/-CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x2),75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x2)]>C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O PFHxS to PFPeA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-.SO3/+CO2/-2CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x3),9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x3)]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFHxS to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-.SO3/+CO2/-3CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x4),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x4)]>C(=O)(C(C(F)(F)F)(F)F)O PFHxS to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-.SO3/+CO2/-4CF2]
67734,PFHxS,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,CF2 loss (x2),67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F>[CF2 loss (x2)]>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F PFHxS to PFBS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-.SO3/-2CF2/+.SO3]
75921,PFPeA,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/sulphonation,67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/sulphonation]>C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F PFPeA to PFBS,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-CO2/+.SO3]
67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss,9777,PFBA,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss]>C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O PFBS to PFBA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-.SO3/+CO2/-CF2]
67815,PFBS,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,Desulphonation/carboxylation/CF2 loss (x2),62356,PFPA,C(=O)(C(C(F)(F)F)(F)F)O,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F>[Desulphonation/carboxylation/CF2 loss (x2)]>C(=O)(C(C(F)(F)F)(F)F)O PFBS to PFPA,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-.SO3/+CO2/-2CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization,23234364,Perfluorocyclooctane,C1(C(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization]>C1(C(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclooctane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-SO3H/+.OH/-F]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,10132570,Perfluorocycloheptane,C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss]>C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocycloheptane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-SO3H/+.OH/-F/-CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x2)]>C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclohexane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-SO3H/+.OH/-F/-2CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x3)]>C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclopentane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-SO3H/+.OH/-F/-3CF2]
74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Desulfonation/F loss/Radical cyclization/CF2 loss,8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Desulfonation/F loss/Radical cyclization/CF2 loss(x4)]>C1(C(C(C1(F)F)(F)F)(F)F)(F)F PFOS to Perfluorocyclobutane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,6,[-SO3H/+.OH/-F/-4CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization,10132570,Perfluorocycloheptane,C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss]>C1(C(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocycloheptane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,2,[-COOH/+.OH/-F/-CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,9640,Perfluorocyclohexane,C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x2)]>C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclohexane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,3,[-COOH/+.OH/-F/-2CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,67828,Perfluorocyclopentane,C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x3)]>C1(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclopentane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,4,[-COOH/+.OH/-F/-3CF2]
9554,PFOA,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,Decarboxylation/F loss/Radical cyclization/CF2 loss,8263,Perfluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.1021/acs.est.8b07031,"Raj Kamal Singh, Sujan Fernando, Sadjad Fakouri Baygi, Nicholas Multari, Selma Mededovic Thagard, and Thomas M. Holsen (2019) Environ. Sci. Technol., 53, 5, 2731-2738. DOI: 10.1021/acs.est.8b07031  ",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water plasma treatment - gas phase,C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[Decarboxylation/F loss/Radical cyclization/CF2 loss(x4)]>C1(C(C(C1(F)F)(F)F)(F)F)(F)F PFOA to Perfluorocyclobutane,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,5,[-COOH/+.OH/-F/-4CF2]
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethoxymethyl,18785363,Penta(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC),2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,369.1863|347.2039|315.1784|239.1263|163.0734,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Demethylation,83757,HMMM TP377,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,399.1968|377.2149|369.1856|359.203|345.189|337.16|315.1784|301.1628|283.1531|269.1369|239.1262|225.1099|207.1|195.0995|177.0885|163.0736|151.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethylation, oxidation",156601178,HMMM TP375,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)C=O",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,397.1807|375.1978|299.1476|267.1214|223.0935|163.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethoxymethyl,19596821,Tetra(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1605|303.1775|271.1524|257.1364|241.1411|227.1259|195.0999|165.089|151.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Di-demethylation,20318181,HMMM TP363,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,385.1803|363.1984|337.16|331.1727|315.178|283.1521|255.1208|239.1258|207.0993|177.0889|163.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethylation, oxidation",156601175,HMMM TP383,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)CO",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,383.165|321.129,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, demethylation, oxidation",156601177,HMMM TP353,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,375.1357|353.1551|321.1291|299.147|255.1209|223.0943|193.0841|179.0675|165.0883|151.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethoxymethyl,20067384,Tri(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N(COC))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N(COC))N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,281.134|259.1529|227.1262|195.0997|165.0891|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation",20463987,HMMM TP311,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,311.1452|281.1338|271.1514|249.1086|227.126|195.0999|165.0892|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Di-demethoxymethyl, demethylation, oxidation",156601179,HMMM TP287,COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Di-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(COC)C=O)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,331.1093|309.1284|287.146|277.0651|255.1196|211.094|193.0829|151.073,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tri-demethylation,20484942,HMMM TP349,COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethylation]>COCN(COC)C1=NC(=NC(=N1)N(COC)CO)N(CO)CO,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,371.165|349.1836|323.1435|261.1077|163.0731,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, oxidation",156601173,HMMM TP339,COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, di-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)CO)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,339.1388|309.1293|277.1027,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, di-demethylation, di-oxidation",156601180,HMMM TP315,COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, di-demethylation, di-oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O)C=O)N(COC)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,337.1238|315.145,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Tetra-demethoxymethyl,19596820,Bis(methoxymethyl)melamine,COCN(COC)C1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tetra-demethoxymethyl]>COCN(COC)C1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,237.1082|215.1263|201.1109|151.0727|139.0735,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation",53965793,HMMM TP245,COCN(COC)C1=NC(=NC(=N1)N(CO))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl, demethylation]>COCN(COC)C1=NC(=NC(=N1)N(CO))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,267.1181|245.136|237.1073|205.0806|165.0883|151.0726,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Tri-demethoxymethyl, demethylation, oxidation",156601176,HMMM TP243,COCN(COC)C1=NC(=NC(=N1)N(C=O))N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Tri-demethoxymethyl, demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(C=O))N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,265.1035|243.1208|211.0938|181.0839|167.0676|153.089|139.0729,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Demethoxymethyl, tri-demethylation, oxidation",156601174,HMMM TP325,COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O),10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Demethoxymethyl, tri-demethylation, oxidation]>COCN(COC)C1=NC(=NC(=N1)N(CO)CO)N(C=O)",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,325.1223|277.102|255.1201|179.067,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Penta-demethoxymethyl,77943,Methoxymethylmelamine,COCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl]>COCNC1=NC(=NC(=N1)N)N,2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,171.0994|139.0728,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,Hexa-demethoxymethyl,7955,Melamine,NC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Hexa-demethoxymethyl]>NC1=NC(=NC(=N1)N)N,1,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,127.0733|85.0517,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation",70300,"[(4,6-Diamino-1,3,5-triazin-2-yl)amino]methanol",OCNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation]>OCNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,157.0832|139.0729|127.0732,,
62479,Hexa(methoxymethyl)melamine (HMMM),COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,"Penta-demethoxymethyl, demethylation, oxidation",25796,"N-(4,6-Diamino-1,3,5-triazin-2-yl)formamide",O=CNC1=NC(=NC(=N1)N)N,10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.1016/j.watres.2019.114973,"Alhelou R, Seiwert B, Reemtsma T (2019) Water Research, 165:114973",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Water,"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC>[Penta-demethoxymethyl, demethylation, oxidation]>O=CNC1=NC(=NC(=N1)N)N",2b,Waters Acquity UPLC coupled to a Q-TOF (G2-XS) with ESI,177.047|155.0678|127.0728,,
14550408,6:2 diPAP,C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Cleavage,67542,PFHxA,C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Cleavage]>C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O 6:2 diPAP to PFHxA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
156620404,6:2 FTMAP,O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, oxidation",119688,6:2 FTSA,OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"O=P1(O)OCC(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CO1)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, oxidation]>OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6:2 FTMAP to 6:2 FTSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Cleavage,18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage]>CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F diSAmPAP to EtFOSAA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, deethylation",10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, deethylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F diSAmPAP to FOSAA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,2,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, deethylation, deacetylation",69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, deethylation, deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F diSAmPAP to FOSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,3,
102352,diSAmPAP,OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"Cleavage, oxidation",74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"OP(=O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Cleavage, oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F diSAmPAP to PFOS in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,4,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,"Deethylation, deacetylation",69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,"CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deethylation, deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSAA to FOSA in Paper/soil",NA,HPLC + Agilent 6550 QTOF,NA,2,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Deethylation,10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deethylation]>C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F EtFOSAA to FOSAA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
18134,EtFOSAA,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F EtFOSAA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,3,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Deacetylation,69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Deacetylation]>C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to FOSA in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,
10507011,FOSAA,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSAA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,2,
69785,FOSA,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,Oxidation,74483,PFOS,C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.1007/s00216-021-03463-9,"B Bugsel, R Bauer, F Herrmann, ME Maier, C Zwiener (2021) Analytical and Bioanalytical Chemistry. Accepted. DOI:10.1007/s00216-021-03463-9",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,NA,Paper/soil,C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F>[Oxidation]>C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F FOSA to PFOS in Paper/soil,NA,HPLC + Agilent 6550 QTOF,NA,1,