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Table 1 Tentatively identified compounds from both sampling sites (UTM and FSK)

From: GC × GC–HRMS nontarget fingerprinting of organic micropollutants in urban freshwater sediments

#

Compound/compound group

Molecular formula

Monoisotopic mass [Da]

Mass error [ppm]a

1D tR [min]

ID levelb

1

2-Mercaptobenzothiazole

C7H5NS2

166.9863

11.0

29.5

1

2

Acenaphthylene

C12H8

152.0626

10.5

21.9

1

3

Acenaphthene

C12H10

154.0783

13.3

22.5

1

4

Acetylides

C18H34

250.2661

7.0

25.85

4

5

Alkanes

CnH2n + 2

 

7.2

 

3

6

Alkylphenylketone (phenacylidene diacetate)

C12H12O5

236.0685

13.1

11.7

4

7

Alkylphenols

  

5.7

24.1–25.3

3

8

Anthracene

C14H10

178.0783

5.3

27.3

1

8.1

Anthracenes, C1-

C15H12

192.0939

7.6

28.9–29.1

2

8.d

Anthracene derivative

C15H14

194.1096

8.0

28.0

3

9

Azulene

C10H8

128.0626

5.5

18.1

4

9.3

Azulene, C3-

C13H14

170.1096

5.6

23.1

4

10.3

Benzenes, C3-

C9H12

120.0939

11.5

11.7–13.1

3

10.4

Benzenes, C4-

C10H14

134.1096

6.2

13.1–16.0

3

10.5

Benzenes, C5-

C11H16

148.1252

8.3

14.8–17.7

3

10.6

Benzenes, C6-

C12H18

162.1409

7.6

16.7–20.1

3

10.7

Benzenes, C7-

C13H20

176.1565

10.2

20.0

3

10.8

Benzenes, C8-

C14H22

190.1722

5.9

21.8–21.9

3

11

Benzoic acid ester (methyl benzoate)

C8H8O2

136.0511

9.8

14.7

3

12

Benzothiazole

C7H5NS

135.0143

10.1

17.6

3

13

Benzoyl hydrazine

C7H8N2O

136.0524

14.2

14.8

4

14

Benzyl 2-chloroethyl sulfone

C9H11ClO2S

218.0168

14.5

20.2

4

15

Benzyl isocyanate

C8H7NO

133.0528

17.0

15.4

3

16

Benzyl thiocyanate

C8H7NS

149.0299

6.2

20.5

4

17

Benzylidenebenzylamine

C14H13N

195.1048

10.8

26.4

3

18

Biphenyl

C12H10

154.0783

10.1

20.5

3

18.1

Biphenyls, C1-

C13H12

168.0939

10.9

22.3–23.7

4

18.2

Biphenyls, C2-

C14H14

182.1096

10.7

24.0-24.2

3

19

Butylated hydroxytoluene

C15H24O

220.1827

6.0

22.6

2

20

Calamenes

C15H22

202.1722

4.9

21.8

4

21

Chloronaphthalenes

C10H7Cl

162.0236

9.4

20.6

3

22

Cyclic organosulphur

  

9.8

 

2

23

Cycloalkane

C13H26

182.2035

8.0

17.4

3

24

DDD

C14H10Cl4

317.9537

8.6

32.0–32.6

3

25

DDMS

C14H11Cl3

283.9926

5.8

31.2

4

26

Decalin

C10H18

138.1409

7

14.0

3

26.1

Decalins, C1-

C11H20

152.1565

8.5

15.2

3

26.2

Decalins, C2-

C12H22

166.1722

6.7

16.3–17.6

3

27

Dialkyl ethers

CnH2n + 4O

 

6.1

 

4

28

Dibenzofuran

C12H8O

168.0575

1.9

23.0

1

29

Dibenzopyrans

C13H10O

182.0732

9.4

24.7–24.9

3

30

Dibenzothiophene

C12H8S

184.0347

3.6

26.8

1

30.1

Dibenzothiophenes, C1-

C13H10S

198.0503

8.5

28.7–28.9

2

30.2

Dibenzothiophenes, C2-

C14H12S

212.0660

8.1

29.6–30.4

2

31

Dibenzylamine

C14H15N

197.1204

2.8

26.1

3

32

Dicarboxylic acid derivatives

C16H30O4

286.2144

15.4

15.8

4

33

Dichlorobenzenes

C6H4Cl2

145.9690

6.2

12.7–13.4

3

34

Dichlorobisphenyl

C13H10Cl2

236.0160

7.8

28.1

3

35

Dichloroisocyanatobenzenes

C7H3Cl2NO

186.9592

7.0

19.1–19.4

4

36

Dichloronaphthalenes

C10H6Cl2

195.9847

9.7

23.7–24.1

3

37.3

Dihydronaphthalenes, C3-

C13H16

172.1252

5.2

20.0–20.3

3

38

Diphenyl sulfone

C12H10O2S

218.0402

12.2

29.2

4

39

Diterpenes

  

5.5

28.9–31.3

3

39.1

10,18-Bisnorabieta-8,11,13-triene

C18H26

242.2035

6.0

30.6

3

39.2

10,18-Bisnorabieta-8,11,13-triene, C1-

C19H28

256.2191

7.4

32.1

4

40

Fatty acid methyl esters

  

8.4

26.6–31.2

3

41

Fatty alcohol (cis-9-eicosen-1-ol)

C20H40O

296.3079

9.8

28.7

4

42

Fluoranthene

C16H10

202.0783

2.2

31.9

1

43

Fluorene

C13H10

166.0783

12.3

24.1

1

43.1

Fluorenes, C1-

C14H12

180.0939

7.8

25.9–26.4

2

43.2

Fluorenes, C2-

C15H14

194.1096

6.8

27.7–28.2

3

44.1

Indanes, C1-

C10H12

132.0939

10.2

16.0

3

44.2

Indanes, C2-

C11H14

146.1096

10.3

16.7–18.0

3

44.3

Indanes, C3-

C12H16

160.1252

10.5

18.3–19.4

3

44.5

Indanes, C5-

C14H20

188.1565

10.1

22.9

3

45.6

Indanones, C6-

C18H24O

256.1827

6.2

31.4

3

46.2

Indenes, C2-(1-ethylidene-1H-indene)

C11H10

142.0783

12.3

19.3

3

46.4

Indenes, C4-

C13H16

172.1252

10.5

21.5

4

47

Monoterpenes

C15H24

204.1878

6.2

20.8–22.9

3

48

Naphthalene

C10H8

128.0626

5.5

16.8

1

48.1

Naphthalenes, C1-

C11H10

142.0783

7.7

18.9–19.0

2

48.2

Naphthalenes, C2-

C12H12

156.0939

8.4

20.8–21.9

2

48.3

Naphthalenes, C3-

C13H14

170.1096

6.7

21.9–23.7

2

48.4

Naphthalenes, C4-

C14H16

184.1252

4.2

24.2–26.4

2

48.d

Naphthalene derivatives

  

9.9

 

4

49.1

Naphthothiophenes, C1-

C13H10S

198.0503

6.2

28.2

3

49.2

Naphthothiophenes, C2-

C14H12S

212.0660

6.5

30.3

4

50

Nonyl pentyl sulfite

C14H30O3S

278.1916

5.8

13.9

4

51

PCBs

C12H4Cl6

357.8444

6.5

33.2–34.5

3

52

Pentafluorinated depsides

C14H7F5O2

302.0366

6.2

27.3

4

53

Phenalene

C13H10

166.0783

6.3

24.2

3

54

Phenanthrene

C14H10

178.0783

1.4

27.2

1

54.1

Phenanthrenes, C1-

C15H12

192.0939

6.0

28.8–29.2

2

54.2

Phenanthrenes, C2-

C16H14

206.1096

5.1

30.2–30.8

2

54.4

Phenanthrenes, C4-

C18H18

234.1409

3.6

32.8

3

54.d

Phenanthrene derivatives

  

11.3

 

4

55

Phenylacetaldehydes

C9H10O

134.0732

12.4

13.5

3

56

Phenylglyoxal

C8H6O2

134.0368

13.3

11.8

4

57

Phenylnaphthalenes

C16H12

204.0939

7.1

29.7–29.8

4

58

Phthalic acid ester

  

5.4

35.5–36.7

3

59

Polycyclic hydrocarbons

  

6.8

 

4

60

Pyrene

C16H10

202.0783

6.7

31.9

1

61

Sesquiterpenes

  

6.6

20.0–26.8

3

62

Styrenes

C10H12

132.0939

10.6

14.5–15.3

3

63

Tetrachloroethane

C2H2Cl4

165.8911

6.4

10.5

3

64

Tetralin

C10H12

132.0939

7.6

16.2

3

64.1

Tetralins, C1-

C11H14

146.1096

11.5

18.1–18.9

3

64.2

Tetralins, C2-

C12H16

160.1252

10.8

19.3–20.8

3

64.3

Tetralins, C3-

C13H18

174.1409

7.2

20.1–22.4

3

64.4

Tetralins, C4-

C14H20

188.1565

11.7

19.9–22.4

3

64.d

Tetralins derivative (versalide)

C18H26O

258.1984

3.7

29.6

3

65

Thiophene, 3-methyl-2-3,7,11-trimethyldodecyl

C20H36S

308.25377

9.0

31.4

3

66

Unsaturated hydrocarbons

  

8.3

 

3

67

Vanillins

C8H8O3

152.0473

13.4

20.7–21.1

3

  1. Excel sheet in Additional file 2 with more detailed information, incl. RI and chemical identifiers. Numbering (#) related to the loading plots in Figs. 4 and 7
  2. aIf several compounds were identified for a compound group, the average of the mass error was calculated
  3. bConfidence ID levels from Schymanski et al. [23]. Retention time (1D tR) and index (RI) were extracted from the facilitator samples AnQCFSK and AnQCUTM and calculated based on n-alkane elution in the reference oil and Florida mix (Additional file 1: Table S6). If the calculated RI deviated ≥ 100 from the NIST library, the confidence ID level was set down to 4