Short_Name,PubChem_CID,Name,Molecular_Formula,Exact_Mass,InChI,SMILES,InChIKey,RT,mz,Concentration_range_ng_per_L,remarks to concentration,Confidence_level,Compound_class,Potential_use,ID_via,literature,Additional information
PFBA,9777,Perfluorobutyric acid,C4HF7O2,213.9864764,"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)",C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,YPJUNDFVDDCYIH-UHFFFAOYSA-N,4.638,168.98804,0-2300*,27 % SPE recovery accounted for,1,PFCAs,various sources,Target,,detected >5 times blank only with SFC2
PF6,9886,Hexafluorophosphate,F6P-,144.964181,"InChI=1S/F6P/c1-7(2,3,4,5)6/q-1",F[P-](F)(F)(F)(F)F,LJQLCJWAZJINEB-UHFFFAOYSA-N,5.05,144.96538,20-2900*,5 % SPE recovery accounted for,1,F-anion,lithium-ion batteries,Target,,
AsF6,23515,Hexafluoroarsenic(1-),AsF6-,188.912014,"InChI=1S/AsF6/c2-1(3,4,5,6)7/q-1",F[As-](F)(F)(F)(F)F,ZENAVJHBLNXNHN-UHFFFAOYSA-N,5.23,188.91115,0-18*,50 % SPE recovery accounted for,1,F-anion,lithium-ion batteries,Suspect ,https://pubs.rsc.org/en/content/articlehtml/2023/em/d2em00511e,
1:2?H-PFESA,87095933,"1,1,2-Trifluoro-2-(trifluoromethoxy)ethane-1-sulfonic acid",C3H2F6O4S,247.9577987,"InChI=1S/C3H2F6O4S/c4-1(13-3(7,8)9)2(5,6)14(10,11)12/h1H,(H,10,11,12)",C(C(F)(F)S(=O)(=O)O)(OC(F)(F)F)F,RPMRMGYXLGRRCC-UHFFFAOYSA-N,4.599,246.9502,0-120**,9Cl-PF3ONS used as surrogated standard,2a,perfluorpolyether,TP pf 6:2 Cl-PFESA,Suspect ,https://www.sciencedirect.com/science/article/pii/S0304389422011712?via%3Dihub#bib46,
Celecoxib,2662,Celecoxib,C17H14F3N3O2S,381.0758824,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,RZEKVGVHFLEQIL-UHFFFAOYSA-N,1.725,380.07126,0-550**,N-Et-FOSAA used as surrogated standard,2a,fluorinated pharma,pharmaceutical,Suspect ,,
HFIP,13529,Hexafluoroisopropanol,C3H2F6O,168.0009837,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",C(C(F)(F)F)(C(F)(F)F)O,BYEAHWXPCBROCE-UHFFFAOYSA-N,4.952,166.99153,unknown,no suitable surrogated standard available,2a,fluoroalcohol,"fluorinated solvent used in polymer chemistry and organic synthesis, but also e-waste!",Suspect ,https://pubs.acs.org/doi/10.1021/acs.est.1c07949?ref=pdf#_i24; https://pubs.acs.org/doi/10.1021/acs.est.4c05646?ref=pdf,detected >5 times blank only with SFC2
BETI-,2779028,"Ethanesulfonamide, 1,1,2,2,2-pentafluoro-N-[(pentafluoroethyl)sulfonyl]-",C4HF10NO4S2,380.9187315,"InChI=1S/C4HF10NO4S2/c5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h15H",C(C(F)(F)S(=O)(=O)NS(=O)(=O)C(C(F)(F)F)(F)F)(F)(F)F,DOYSIZKQWJYULQ-UHFFFAOYSA-N,4.976,379.9108,0-1**,NTf2 used as surrogated standard,2a,sulfonimide anions,lithium-ion batteries,Suspect ,https://pubs.rsc.org/en/content/articlehtml/2024/cc/d4cc03759f,
FSI-,5257894,Imidodisulfurylfluoride,F2HNO4S2,180.9315062,"InChI=1S/F2HNO4S2/c1-8(4,5)3-9(2,6)7/h3H",N(S(=O)(=O)F)S(=O)(=O)F,KTQDYGVEEFGIIL-UHFFFAOYSA-N,5.677,179.92448,0-10**,NTf2 used as surrogated standard,2a,sulfonimide anions,lithium-ion batteries,Suspect ,https://pubs.rsc.org/en/content/articlehtml/2024/cc/d4cc03759f,
FTFSI-,45378298,CF3SO2Nhso2F,CHF4NO4S2,230.9283125,"InChI=1S/CHF4NO4S2/c2-1(3,4)11(7,8)6-12(5,9)10/h6H",C(F)(F)(F)S(=O)(=O)NS(=O)(=O)F,GGYPIUANQNUBOE-UHFFFAOYSA-N,5.39,229.9217,0-3**,NTf2 used as surrogated standard,2b,sulfonimide anions,lithium-ion batteries,Suspect retrospective,https://pubs.rsc.org/en/content/articlehtml/2023/em/d2em00511e,
FTNTf2,59148743,"1,1,2,2,2-Pentafluoroethylsulfonyl(trifluoromethylsulfonyl)azanide",C3F8NO4S2-,329.9141001,"InChI=1S/C3F8NO4S2/c4-1(5,6)2(7,8)17(13,14)12-18(15,16)3(9,10)11/q-1",C(C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)(F)F,NKTKDQUSRLQPSE-UHFFFAOYSA-N,5.03,329.915,0-2**,NTf2 used as surrogated standard,2b,sulfonimide anions,lithium-ion batteries,Suspect retrospective,,
NTf2,4176748,N-Propyl-Methyl Piperidinium Bis(trifluoroMethylsulfonyl)Imide,C2F6NO4S2-,279.9172938,"InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h(H,9,10,11)/p-1",C(F)(F)(F)S(=NS(=O)(=O)C(F)(F)F)(=O)[O-],AHXNYDBSLAVPLY-UHFFFAOYSA-M,5.143,279.91748,0-13,,1,sulfonimide anions,lithium-ion batteries,Suspect ,https://pubs.rsc.org/en/content/articlehtml/2023/em/d2em00511e,
Bisphenol AF,73864,Bisphenol AF,C15H10F6O2,336.0584985,"InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,2.65,335.05093,0-59,,1,fluorphenol,cross-link agent,Suspect ,https://www.sciencedirect.com/science/article/pii/S0147651324006742,
4:2 FTS,20734543,"1H,1H,2H,2H-Perfluorohexanesulphonic acid",C6H5F9O3S,327.9815687,"InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)",C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,TXGIGTRUEITPSC-UHFFFAOYSA-N,4.7,326.9743,0-3,,1,fluortelomer,AFFF,Target,,detected >5 times blank only with SFC2
6:2 FTS,119688,6:2 FTSA,C8H5F13O3S,427.9751813,"InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)",C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,VIONGDJUYAYOPU-UHFFFAOYSA-N,4.19,426.9675,0-160,,1,fluortelomer,AFFF,Target,,
Adona,52915299,ADONA,C7H2F12O4,377.9761465,"InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)",C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F,AFDRCEOKCOUICI-UHFFFAOYSA-N,3.934,250.9758,0-170,,1,perfluorpolyether,various sources,Target,,
6:2 FTAB,118691,"N-(Carboxymethyl)-N,N-dimethyl-3-(((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)1-propanaminium",C15H19F13N2O4S,570.0857944,"InChI=1S/C15H19F13N2O4S/c1-30(2,8-9(31)32)6-3-5-29-35(33,34)7-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h29H,3-8H2,1-2H3",C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-],OKOCIUJVPQKDLL-UHFFFAOYSA-N,7.019,569.07703,0-380,,1,sulfonamide,AFFF,Suspect ,https://www.sciencedirect.com/science/article/pii/S0304389422011712?via%3Dihub#bib46,
PFHxA,67542,Perfluorohexanoic Acid,C6HF11O2,313.9800891,"InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)",C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,PXUULQAPEKKVAH-UHFFFAOYSA-N,4.3,268.982,0-12,,1,PFCAs,various sources,,,
TFMS,62406,Trifluoromethanesulfonic acid,CHF3O3S,149.9598496,"InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",C(F)(F)(F)S(=O)(=O)O,ITMCEJHCFYSIIV-UHFFFAOYSA-N,5.03,148.95161,0-15,,1,PFSAs,various sources,Target,,
PFBS,67815,Perfluorobutanesulfonic acid,C4HF9O3S,299.9502685,"InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)",C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F,JGTNAGYHADQMCM-UHFFFAOYSA-N,4.573,298.9415,0-8,,1,PFSAs,various sources,Target,,
PFHxS,67734,Perfluorohexanesulfonic Acid,C6HF13O3S,399.9438812,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,QZHDEAJFRJCDMF-UHFFFAOYSA-N,4.43,398.93793,0-7,,1,PFSAs,various sources,Target,,
PFPeS,75922,Perfluoropentanesulfonic acid,C5HF11O3S,349.9470749,"InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)",C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F,ACEKLXZRZOWKRY-UHFFFAOYSA-N,4.5,348.93921,0-4,,1,PFSAs,various sources,Target,,
PFOS,74483,Perfluorooctanesulfonic acid,C8HF17O3S,499.9374938,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",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,4.33,498.93094,0-10,,1,PFSAs,various sources,Target,,
Fipronil sulfide,9953940,Fipronil sulfide,C12H4Cl2F6N4S,419.9437917,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F,FQXWEKADCSXYOC-UHFFFAOYSA-N,0.937,418.93628,0-56,,1,fluorinated agro,agrochemical,Suspect ,,
Fipronil,3352,Fipronil,C12H4Cl2F6N4OS,435.9387063,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,0.684,434.93094,0-140,,1,fluorinated agro,agrochemical,Suspect ,,
Flufenamic acid,3371,Flufenamic Acid,C14H10F3NO2,281.0663631,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,LPEPZBJOKDYZAD-UHFFFAOYSA-N,1.363,280.05914,0-380,,1,fluorinated pharma,pharmaceutical,Suspect ,,
Efavirenz,64139,Efavirenz,C14H9ClF3NO2,315.0273907,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,XPOQHMRABVBWPR-ZDUSSCGKSA-N,0.893,314.01926,0-65,,1,fluorinated pharma,pharmaceutical,Suspect ,,
Bicalutamide,2375,Bicalutamide,C18H14F4N2O4S,430.0610408,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,LKJPYSCBVHEWIU-UHFFFAOYSA-N,1.689,429.03854,1-630,,1,fluorinated pharma,pharmaceutical,Suspect ,,
Flecainide,3356,Flecainide,C17H20F6N2O3,414.1378115,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,DJBNUMBKLMJRSA-UHFFFAOYSA-N,4.912,413.13058,0-2060,,1,fluorinated pharma,pharmaceutical,Suspect ,,