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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 groupMolecular formulaMonoisotopic mass [Da]Mass error [ppm]a1D tR [min]ID levelb
12-MercaptobenzothiazoleC7H5NS2166.986311.029.51
2AcenaphthyleneC12H8152.062610.521.91
3AcenaphtheneC12H10154.078313.322.51
4AcetylidesC18H34250.26617.025.854
5AlkanesCnH2n + 2 7.2 3
6Alkylphenylketone (phenacylidene diacetate)C12H12O5236.068513.111.74
7Alkylphenols  5.724.1–25.33
8AnthraceneC14H10178.07835.327.31
8.1Anthracenes, C1-C15H12192.09397.628.9–29.12
8.dAnthracene derivativeC15H14194.10968.028.03
9AzuleneC10H8128.06265.518.14
9.3Azulene, C3-C13H14170.10965.623.14
10.3Benzenes, C3-C9H12120.093911.511.7–13.13
10.4Benzenes, C4-C10H14134.10966.213.1–16.03
10.5Benzenes, C5-C11H16148.12528.314.8–17.73
10.6Benzenes, C6-C12H18162.14097.616.7–20.13
10.7Benzenes, C7-C13H20176.156510.220.03
10.8Benzenes, C8-C14H22190.17225.921.8–21.93
11Benzoic acid ester (methyl benzoate)C8H8O2136.05119.814.73
12BenzothiazoleC7H5NS135.014310.117.63
13Benzoyl hydrazineC7H8N2O136.052414.214.84
14Benzyl 2-chloroethyl sulfoneC9H11ClO2S218.016814.520.24
15Benzyl isocyanateC8H7NO133.052817.015.43
16Benzyl thiocyanateC8H7NS149.02996.220.54
17BenzylidenebenzylamineC14H13N195.104810.826.43
18BiphenylC12H10154.078310.120.53
18.1Biphenyls, C1-C13H12168.093910.922.3–23.74
18.2Biphenyls, C2-C14H14182.109610.724.0-24.23
19Butylated hydroxytolueneC15H24O220.18276.022.62
20CalamenesC15H22202.17224.921.84
21ChloronaphthalenesC10H7Cl162.02369.420.63
22Cyclic organosulphur  9.8 2
23CycloalkaneC13H26182.20358.017.43
24DDDC14H10Cl4317.95378.632.0–32.63
25DDMSC14H11Cl3283.99265.831.24
26DecalinC10H18138.1409714.03
26.1Decalins, C1-C11H20152.15658.515.23
26.2Decalins, C2-C12H22166.17226.716.3–17.63
27Dialkyl ethersCnH2n + 4O 6.1 4
28DibenzofuranC12H8O168.05751.923.01
29DibenzopyransC13H10O182.07329.424.7–24.93
30DibenzothiopheneC12H8S184.03473.626.81
30.1Dibenzothiophenes, C1-C13H10S198.05038.528.7–28.92
30.2Dibenzothiophenes, C2-C14H12S212.06608.129.6–30.42
31DibenzylamineC14H15N197.12042.826.13
32Dicarboxylic acid derivativesC16H30O4286.214415.415.84
33DichlorobenzenesC6H4Cl2145.96906.212.7–13.43
34DichlorobisphenylC13H10Cl2236.01607.828.13
35DichloroisocyanatobenzenesC7H3Cl2NO186.95927.019.1–19.44
36DichloronaphthalenesC10H6Cl2195.98479.723.7–24.13
37.3Dihydronaphthalenes, C3-C13H16172.12525.220.0–20.33
38Diphenyl sulfoneC12H10O2S218.040212.229.24
39Diterpenes  5.528.9–31.33
39.110,18-Bisnorabieta-8,11,13-trieneC18H26242.20356.030.63
39.210,18-Bisnorabieta-8,11,13-triene, C1-C19H28256.21917.432.14
40Fatty acid methyl esters  8.426.6–31.23
41Fatty alcohol (cis-9-eicosen-1-ol)C20H40O296.30799.828.74
42FluorantheneC16H10202.07832.231.91
43FluoreneC13H10166.078312.324.11
43.1Fluorenes, C1-C14H12180.09397.825.9–26.42
43.2Fluorenes, C2-C15H14194.10966.827.7–28.23
44.1Indanes, C1-C10H12132.093910.216.03
44.2Indanes, C2-C11H14146.109610.316.7–18.03
44.3Indanes, C3-C12H16160.125210.518.3–19.43
44.5Indanes, C5-C14H20188.156510.122.93
45.6Indanones, C6-C18H24O256.18276.231.43
46.2Indenes, C2-(1-ethylidene-1H-indene)C11H10142.078312.319.33
46.4Indenes, C4-C13H16172.125210.521.54
47MonoterpenesC15H24204.18786.220.8–22.93
48NaphthaleneC10H8128.06265.516.81
48.1Naphthalenes, C1-C11H10142.07837.718.9–19.02
48.2Naphthalenes, C2-C12H12156.09398.420.8–21.92
48.3Naphthalenes, C3-C13H14170.10966.721.9–23.72
48.4Naphthalenes, C4-C14H16184.12524.224.2–26.42
48.dNaphthalene derivatives  9.9 4
49.1Naphthothiophenes, C1-C13H10S198.05036.228.23
49.2Naphthothiophenes, C2-C14H12S212.06606.530.34
50Nonyl pentyl sulfiteC14H30O3S278.19165.813.94
51PCBsC12H4Cl6357.84446.533.2–34.53
52Pentafluorinated depsidesC14H7F5O2302.03666.227.34
53PhenaleneC13H10166.07836.324.23
54PhenanthreneC14H10178.07831.427.21
54.1Phenanthrenes, C1-C15H12192.09396.028.8–29.22
54.2Phenanthrenes, C2-C16H14206.10965.130.2–30.82
54.4Phenanthrenes, C4-C18H18234.14093.632.83
54.dPhenanthrene derivatives  11.3 4
55PhenylacetaldehydesC9H10O134.073212.413.53
56PhenylglyoxalC8H6O2134.036813.311.84
57PhenylnaphthalenesC16H12204.09397.129.7–29.84
58Phthalic acid ester  5.435.5–36.73
59Polycyclic hydrocarbons  6.8 4
60PyreneC16H10202.07836.731.91
61Sesquiterpenes  6.620.0–26.83
62StyrenesC10H12132.093910.614.5–15.33
63TetrachloroethaneC2H2Cl4165.89116.410.53
64TetralinC10H12132.09397.616.23
64.1Tetralins, C1-C11H14146.109611.518.1–18.93
64.2Tetralins, C2-C12H16160.125210.819.3–20.83
64.3Tetralins, C3-C13H18174.14097.220.1–22.43
64.4Tetralins, C4-C14H20188.156511.719.9–22.43
64.dTetralins derivative (versalide)C18H26O258.19843.729.63
65Thiophene, 3-methyl-2-3,7,11-trimethyldodecylC20H36S308.253779.031.43
66Unsaturated hydrocarbons  8.3 3
67VanillinsC8H8O3152.047313.420.7–21.13
  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