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 |