Table 2 Identified PFAS categorized by polar head class, subclass, compound number theoretical precursor ion, retention time (RT), confidence level (CL), and first report

Sulfonamides–SO₂NH₂

1a

Perfluoroalkane sulfonamides (FASAs)

FBSA

1a-1

21.9

297.9590

1a

1b

Hydro-substituted perfluoroalkyl sulfonamides

(H-FASAs)

H-FBSA

1b-1

10.7

279.9684

3a

V

1c

Perfluoroalkyl ether sulfonamides (E-FASAs)

E-FBSA(1)

1c-1

1c-2

25.9

27.4

313.9539 ^b

2b

2b

V

V

E-FBSA(2)

313.9539 ^b

Miscellaneous sulfonamides

–SO₂N(X)H

1d

X:SO₃H

FBSA-SO₃H

1d-1

3.6

377.9158

2b

V

1e

X:CONH₂

FBSA-Am

1e-1

8.7

340.9648

2b

V

1f

X:CH₂CONH₂

FBSA-MeAm

1f-1

10.7

354.9804

3a

V

1 g

X:CH₂NO₂

FBSA-MeNO₂

1 g-1

7.3

356.9597

3a

V

1 h

X:C₃H₆NO₂

FBSA-PrNO₂

1 h-1

8.8

384.9910 ^c

3a

V

1i

X:CH₂N₂H

FBSA-diazene

1i-1

22.3

339.9808

3a

V

N-alkyl sulfonamides

–SO₂N(R’)H

1j

N-methyl perfluoroalkane sulfonamides

(MeFASAs) R = CH₃

MeFBSA

1j-1

36.8

311.9746

1a

Sulfonamido ethanols

–SO₂N(H)CH₂ CH₂OH

2a

Perfluoroalkane sulfonamido ethanols (FASEs)

FEtSE

2a-1

9.5

241.9916

2b

FPrSE

2a-2

18.5

291.9884

2b

FBSE

2a-3

30.0

341.9852

1b

2b

Hydro substituted perfluoroalkane sulfonamido ethanols (H-FASEs)

H-FBSE(1)

H-FBSE(2)

2b-1

2b-2

15.8

19.1

323.9946 ^b

323.9946 ^b

3a

3a

V

V

2c

Perfluoroalkyl ether sulfonamido ethanols

(E-FASEs)

E-FBSE(1)

E-FBSE(2)

E-FBSE(3)

2c-1

2c-2

2c-3

33.9

34.3

35.1

357.9801 ^b

2b

2b

2b

V

V

V

357.9801 ^b

357.9801 ^b

2d

Hydrogen substituted perfluoroalkyl ether sulfonamido ethanols (E–H-FASEs)

H-E-FBSE

2d-1

21.4

339.9895

3a

V

2e

Unsaturated perfluoroalkane sulfonamido ethanols

(U-FASEs)

U-FBSE

2e-1

16.8

303.9884

3a

V

2f

unsaturated perfluoroalkyl ether sulfonamido ethanols (U-E-FASEs)

U-E-FBSE

2f-1

23.8

319.9833

3a

V

Miscellaneous sulfonamido ethanols

–SO₂N(X)CH₂ CH₂OH

2 g

X:SO₃H

FBSE-SO₃H

2 g-1

17.8

421.9420

2b

V

2 h

X:CONH₂

FBSE-Am

2 h-1

29.9

384.9910 ^c

2b

V

N-alkyl sulfonamido ethanols

–SO₂N(R’) CH₂CH₂OH

2i

N-methyl perfluoroalkane sulfonamido ethanols (MeFASEs) R = CH₃

MeFBSE

2i-1

35.2

416.0220 ^e

3a

Sulfonamido diethanols

–SO₂N(CH₂

CH₂OH)₂

3a

N,N-bis(2-hydroxyethyl) perfluoroalkane sulfonamides (FASEE diols)

FBSEE diol

3a-1

31.5

446.0325 ^e

1a

3b

Hydro-substituted FASEE diol (H-FASEE diols)

H-FBSEE

3b-1

16.9

428.0420 ^e

2b

V

Sulfonamido carboxylic acids

–SO₂NH(CH₂)_n COOH

4a

perfluoroalkane sulfonamido acetic acids

(FASAAs)

FBSAA

Headgroup isomer

of FBSAA

4a-1

4a-2

15.5

9.93

355.9645 ^c

1a

3a

V

355.9645 ^c

4b

Hydro-substituted FASAAs (H-FASAAs)

H-FBSAA

4b-1

7.3

337.9739

3a

V

4c

Perfluoroalky ether sulfonamido acetic acids

(E-FASAAs)

E-FBSAA(1)

E-FBSAA(2)

4c-1

4c-2

18.7

19.7

371.9594 ^b

371.9594 ^b

3a

3a

V

V

4d

N-methyl FASAAs (N-MeFASAAs)

MeFBSAA

4d-1

20.4

369.9812 ^c

1a

4e

Perfluoroalkane sulfonamido propanoic acids

(FASPrAs)

FBSPrA

4e-1

19.1

369.9812 ^c

2b

V

Sulfonamido diacetic acids

–SO₂N(CH₂

COOH)₂

5a

perfluoroalkane sulfonamido diacetic acids

(FASEE diacids)

FBSEE diacid

5a-1

5.8

413.9699

2b

N-ethylhydroxyl sulfonamido acetic acids

–SO₂N (CH₂CH₂OH) (CH₂COOH)

6a

N-(2-hydroxyethyl) perfluoroalkane sulfonamido acetic acids (FASEE mono-ol monoacid)

FBSEE mono-ol

monoacid

6a-1

17.1

399.9907

2b

Sulfonamido acetaldehyde

–SO₂N(H)CH₂

COH

7

Perfluoroalkane sulfonamido acetaldehyde

(FASALs, keto and enol form)

FBSAcAL(1)

FBSAcAL(2)

7a-1

7a-2

13.0

30.0

339.9695 ^c

3a

3a

V

V

339.9695 ^c

Sulfonamido acealdehyde hydrate/hemiacetal

–SO₂N(H)CH₂ C(OH)(OR)H

8a

Perfluoroalkane sulfonamido acetaldehyde hydrate (R = H)

FBSAcAL hydrate

8a-1

30.0–32.6

357.9801

2b

V

8b

Perfluoroalkane sulfonamido acetaldehyde hemiacetal

(R = CH₃)

FBSAcAL

hemiacetal

8b-1

33.2

371.9958

2b

V

Carboxylic acid

–COOH

9a

Perfluoroalkyl carboxylic acids (PFCAs)

TFA

9a-1

1.4

112.9856

1a

PFPrA

9a-2

2.7

162.9825

1a

PFBA

9a-3

4.4

212.9792

1a

PFPeA

9a-4

8.2

262.9760

1a

PFHxA

9a-5

15.9

312.9728

1a

PFHpA

9a-6

25.5

362.9696

1a

PFOA

9a-7

35.3

412.9664

1a

PFNA

9a-8

45.9

462.9632

1a

PFDA

9a-9

54.8

512.9600

1a

U-E-PFPeA(1)

U-E-PFPeA(2)

PFUdA

9a-10

63.1

562.9568

1a

9b

Unsaturated PFCAs (U-PFCAs)

U-PFHxA

9b-1

10.5

274.9760

3a

U-E-PFHxA(1)

9c

Unsaturated-E-PFCAs (U-E-PFCAs)

U-E-PFBA

9c-1

3.2

190.9773

3a

U-E-PFPeA(1)

U-E-PFPeA(2)

9c-2

9c-3

3.3

6.4

240.9741 ^b

3a

3a

240.9741 ^b

U-E-PFHxA(1)

U-E-PFHxA(2)

U-E-PFHxA(3)

9c-4

9c-5

9c-6

3.7

5.8

11.1

290.9709 ^b

3a

3a

3a

290.9709 ^b

290.9709 ^b

9d

Hydro-substituted PFCAs (H-PFCAs)

H-PFBA

9d-1

3.2

194.9886

3a

H-PFPeA

9d-2

4.7

244.9854

3a

H-PFHxA

9d-3

9.4

294.9822

3a

9e

Hydro-substituted E-PFCAs (H-E-PFCAs)

H-E-PFPrA

9e-1

1.9

160.9867

3a

H-E-PFBA(1)

H-E-PFBA(2)

H-E-PFBA(3)

9e-2

9e-3

9e-4

3.1

3.8

9.8

210.9835 ^b

3a

3a

3a

210.9835 ^b

210.9835 ^b

Multihydro-substituted E-PFCAs (H_n-E-PFCAs)

H₂-E-PFBA

9e-5

1.8

192.9930

3a

9f

Per- and polyfluoroalkyl ether carboxylic acids

(E-PFCAs)

E- PFPrA

9f-1

3.4

178.9773

3a

E- PFBA

9f-2

5.8

228.9741

3a

E- PFPeA

9f-3

10.1

278.9709

3a

Dicarboxylic acid

–(COOH)₂

10a

Perfluoroalkyl dicarboxylic acids (PFdiCAs)

PFdiCA(C3)

10a-1

1.0

138.9848

3c

PFdiCA(C4)

10a-2

1.1

188.9816

2c

PFdiCA(C5)

10a-3

1.1

238.9785

2c

PFdiCA(C6)

10a-4

1.3

288.9753

2b

PFdiCA(C7)

10a-5

2.5

338.9721

3c

PFdiCA(C8)

10a-6

3.6

388.9689

2c

Sulfonic acid

–SO₃H

11a

Perfluoroalkane sulfonic acids (PFSAs)

TFMS

11a-1

1.8

148.9526

1a

PFBS

11a-2

9.8

298.9430

1a

11b

Hydro substituted PFSAs (H-PFSAs)

H-PFEtS

11b-1

1.9

180.9588

3a

H-PFPrS

11b-2

3.6

230.9556

3a

H-PFBS

11b-3

5.2

280.9524

3a

11c

Hydro substituted perfluoroalkyl ether sulfonic acids

(H_n-E-PFSAs)

H₂-E-PFTS

11c-1

1.3

178.9631

3a

H₂-E-PFPrS

11c-2

2.6

228.9599

3a

11d

Fluorotelomer sulfonic acid

6:2FTSA

11d-1

33.9

426.9679

1a

Sulfinic acids

–SO₂H

12a

Perfluoroalkyl sulfinic acids (PFSiA)

PFBSi

12a-1

11.5

282.9481

1a