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Commit a3fbea9f authored by Emma Schymanski's avatar Emma Schymanski
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added new CIDs to S74

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annotations/tps/REFTPS/S74_REFTPS_MSMS.csv
View file @ a3fbea9f
......@@ -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,
annotations/tps/REFTPS/S74_REFTPS_Substances.csv
View file @ a3fbea9f
......@@ -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,
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