Commit 3b307eb7 authored by Emma Schymanski's avatar Emma Schymanski
Browse files

Updated S74

Fixed CID and structural information for perfluorooctanol (CID 14571268 not 67543), thanks to Evan for reporting!
parent 45a694c2
......@@ -4,7 +4,7 @@ DTXSID1025512
DTXSID3043784
DTXSID00597743
DTXSID3031864
DTXSID5059793
DTXSID90561796
DTXSID0059829
DTXSID8031865
DTXSID70623043
......
......@@ -7,7 +7,7 @@ MCEWFWVFARJELO-UHFFFAOYSA-N
OPQNVMBGRKGHPG-UHFFFAOYSA-N
REYZVMWSJNEXKO-UHFFFAOYSA-N
YFSUTJLHUFNCNZ-UHFFFAOYSA-N
PJDOLCGOTSNFJM-UHFFFAOYSA-N
UQDUPHDELLQMOV-UHFFFAOYSA-N
ZILWJLIFAGWGLE-UHFFFAOYSA-N
SNGREZUHAYWORS-UHFFFAOYSA-N
XCWMATKNFUWXCN-UHFFFAOYSA-N
......
......@@ -8,7 +8,7 @@ PubChem_CID,Name,SMILES,InChIKey,Synonym,DTXSID
12421730,"4,4'-(Phenylmethylene)bis(N-methylaniline)",CNC1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)NC,OPQNVMBGRKGHPG-UHFFFAOYSA-N,,
19064224,4-(Methylamino)benzophenone,CNC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,REYZVMWSJNEXKO-UHFFFAOYSA-N,,DTXSID00597743
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,YFSUTJLHUFNCNZ-UHFFFAOYSA-N,,DTXSID3031864
67543,Perfluorooctanol,C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,PJDOLCGOTSNFJM-UHFFFAOYSA-N,,DTXSID5059793
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,UQDUPHDELLQMOV-UHFFFAOYSA-N,,DTXSID90561796
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,ZILWJLIFAGWGLE-UHFFFAOYSA-N,,DTXSID0059829
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,SNGREZUHAYWORS-UHFFFAOYSA-N,,DTXSID8031865
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,XCWMATKNFUWXCN-UHFFFAOYSA-N,,DTXSID70623043
......
......@@ -6,12 +6,12 @@ Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID
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,67543,Perfluorooctanol,C(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/hydroxylation]>C(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 Perfluorooctanol,NA,Waters Acquity UPLC coupled to a Q-TOF (Xevo G2-XS) and HR-MS,NA,1,[-SO3H/+.OH]
67543,Perfluorooctanol,C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,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(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[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]
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-/]
67543,Perfluorooctanol,C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,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(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O>[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]
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]
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