Commit a3fbea9f authored by Emma Schymanski's avatar Emma Schymanski
Browse files

added new CIDs to S74

parent a63b8fd5
......@@ -43,5 +43,5 @@ CID,SMILES,Source_DOI,Source_Reference,Dataset_DOI,Dataset_Reference,Instrument,
20111612,C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,163:15|182:20|342:55|346:32|393:55|435:32|484:8|523:10|543:55|554:30|574:13|601:75|621:100,
71750812,C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,175:12|193:95|355:15|403:21|619:22|639:100,
15936172,C(COS(=O)(=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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,153:13|330:12|360:19|370:12|420:8|523:7|543:19,
NA,FC(F)(C(=C\C=O)\SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,272:1|306:2|455:100|728:30,
NA,FC(F)(C(=C/C(=O)O)/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,272:20|427:4|471:100|602:1|700:1|744:80,
162393340,FC(F)(C(=C\C=O)\SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,272:1|306:2|455:100|728:30,
162393341,FC(F)(C(=C/C(=O)O)/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,LC-ESI(-)-QQQ-MS,CID 20 eV,272:20|427:4|471:100|602:1|700:1|744:80,
......@@ -68,8 +68,8 @@ PubChem_CID,Name,SMILES,InChIKey,Synonym,DTXSID
10994425,8:2 FTCA,C(C(=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,XTBXSCIWOVSSGB-UHFFFAOYSA-N,8:2 Fluorotelomer carboxylic acid,DTXSID50451109
67821,PFNA,C(=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)O,UZUFPBIDKMEQEQ-UHFFFAOYSA-N,Perfluorononanoic acid,DTXSID8031863
20111612,Z-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,LQERGGUGOIACQD-IWQZZHSRSA-N,Z-8:2 Unsaturated fluorotelomer aldehyde,DTXSID10895626
NA,E-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O,LQERGGUGOIACQD-HNQUOIGGSA-N,E-8:2 Unsaturated fluorotelomer aldehyde,DTXSID80794091
92017308,E-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,LQERGGUGOIACQD-HNQUOIGGSA-N,E-8:2 Unsaturated fluorotelomer aldehyde,DTXSID80794091
11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,WHZXTVOEGZRRJM-UPHRSURJSA-N,Z-8:2 Unsaturated fluorotelomer carboxylic acid,DTXSID001019143
11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,WHZXTVOEGZRRJM-OWOJBTEDSA-N,E-8:2 Unsaturated fluorotelomer carboxylic acid,
NA,GS-Z-8:2 FTUAL,FC(F)(C(=C\C=O)\SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,OQCMXQJHGOIKKP-OQFOIZHKSA-N,Z-8:2 Unsaturated fluorotelomer aldehyde glutathione conjugate,
NA,GS-Z-8:2 FTUCA,FC(F)(C(=C/C(=O)O)/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,ZOYZDBBMBCZXPK-BAQGIRSFSA-N,Z-8:2 Unsaturated fluorotelomer carboxylic acid glutathione conjugate,
162393340,GS-Z-8:2 FTUAL,FC(F)(C(=C\C=O)\SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,OQCMXQJHGOIKKP-OQFOIZHKSA-N,Z-8:2 Unsaturated fluorotelomer aldehyde glutathione conjugate,
162393341,GS-Z-8:2 FTUCA,FC(F)(C(=C/C(=O)O)/SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,ZOYZDBBMBCZXPK-BAQGIRSFSA-N,Z-8:2 Unsaturated fluorotelomer carboxylic acid glutathione conjugate,
......@@ -93,21 +93,21 @@ Predecessor_CID,Predecessor_Name,Predecessor_SMILES,Transformation,Successor_CID
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3),67821,Perfluorononanoic acid,C(=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)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)]>C(=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)O 8:2 FTOH to Perfluorononanoic acid,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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(x2),67821,Perfluorononanoic acid,C(=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)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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(x2)]>C(=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)O 8:2 FTAL to Perfluorononanoic acid,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF),20111612,Z-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 8:2 FTAL to Z-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF),NA,E-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTAL to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF),92017308,E-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTAL to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
20111612,Z-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation,11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O Z-8:2 FTUAL to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
NA,E-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O,Oxidation,11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O E-8:2 FTUAL to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
92017308,E-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation,11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O E-8:2 FTUAL to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,beta-Oxidation,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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O>[beta-Oxidation]>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 Z-8:2 FTUCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,beta-Oxidation,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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O>[beta-Oxidation]>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 E-8:2 FTUCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF)/Oxidation,11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)/Oxidation]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTAL to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF)/Oxidation,11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)/Oxidation]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTAL to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat)
10095866,8:2 FTAL,C(C=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,(-HF)/Oxidation(x2),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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA HydrataseCYP-P450/Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C=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>[(-HF)/Oxidation(x2)]>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 8:2 FTAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
20111612,Z-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,Oxidation(x2),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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O>[Oxidation(x2)]>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 Z-8:2 FTUAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
NA,E-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O,Oxidation(x2),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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation(x2)]>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 E-8:2 FTUAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
92017308,E-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,Oxidation(x2),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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O>[Oxidation(x2)]>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 E-8:2 FTUAL to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
10994425,8:2 FTCA,C(C(=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,(-HF),11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=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>[(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTCA to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
10994425,8:2 FTCA,C(C(=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,(-HF),11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=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>[(-HF)]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTCA to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,1,Taxonomy: Rattus norvegicus (Norway rat)
10994425,8:2 FTCA,C(C(=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,(-HF)/Oxidation,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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,Enoyl-CoA Hydratase/Acyl-CoA dehydrogenase/Thiolase,"Male Sprague-Dawley rat - blood, liver, kidneys",C(C(=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>[(-HF)/Oxidation]>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 8:2 FTCA to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,Multiple,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),20111612,Z-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C=O 8:2 FTOH to Z-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),NA,E-8:2 FTUAL,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTOH to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation/(-HF),92017308,E-8:2 FTUAL,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C=O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)/C=O 8:2 FTOH to E-8:2 FTUAL,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,2,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),11733192,Z-8:2 FTUCA,C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F)\C(=O)O 8:2 FTOH to Z-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x2)/(-HF),11282540,E-8:2 FTUCA,C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x2)/(-HF)]>C(=C(\C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/F)\C(=O)O 8:2 FTOH to E-8:2 FTUCA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat)
69619,8:2 FTOH,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,Oxidation(x3)/(-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,10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.1016/j.cbi.2005.06.007,"JW Martin, SA Mabury, PJ O'Brien (2005) Chemico-Biological Interactions 155; 165-180",10.5281/zenodo.4318838,S74 | REFTPS | Transformation Products and Reactions from Literature,CYP-P450/Enoyl-CoA Hydratase,"Male Sprague-Dawley rat - blood, liver, kidneys",OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F>[Oxidation(x3)/(-HF)]>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 8:2 FTOH to PFOA,NA,"Genesis C8 column, Micro LC (Micromass) triple quadrupole MS, ESI negative; Waters 717 Plus Autosampler",NA,3,Taxonomy: Rattus norvegicus (Norway rat)
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