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. 2023 Jun 1;95(23):8780–8788. doi: 10.1021/acs.analchem.2c05389

Table 1. Migrants Identified in 95% Ethanol or 3% Acetic Acid Food Simulantsa.

no. Rt precursor adduct name CAS formula fill (%) matrix score lev remark
1 0.83 341.1081 [M-H]− sucrose 57-50-1 C12H22O11 14.3 95EtOH Lmatch (86) I  
2 0.95 232.1456 [M + H]+ aminophenazone 58-15-1 C13H17N3O 9.5 95EtOH genDB (6.2) IV drug
3 1.28 124.0759 [M + H]+ o-anisidine 90-04-0 C7H9NO 14.3 3HAC Lmatch (86) V CMR; SVHC
4 1.65 158.0972 [M + H]+ quinoline, 2,7-dimethyl- 93-37-8 C11H11N 28.6 3HAC volDB (5) IV  
5 1.77 122.0967 [M + H]+ 2,4-dimethylbenzenamine 95-68-1 C8H11N 42.9 3HAC Lmatch (88) II intermediate
6 2.61 202.0432 [M + H]+ thiabendazole 148-79-8 C10H7N3S 9.5 extract Lmatch (81) IV drug
7 3.11 114.0915 [M + H]+ caprolactam 105-60-2 C6H11NO 23.8 3HAC Lmatch (86) II nylon 6 monomer
8 3.46 195.0885 [M + H]+ caffeine 58-08-2 C8H10N4O2 47.6 extract Lmatch (87) IV  
9 3.92 142.0427 [M + H]+ 3-chloro-o-toluidine 87-60-5 C7H8ClN 14.3 3HAC cppDB (5.4) IV intermediate
10 4.78 274.2754 [M + H]+ N,N-bis(2-hydroxyethyl)dodecylamine 1541-67-9 C16H35NO2 61.9 3HAC Lmatch (97) II  
11 4.83 214.2535 [M + H]+ N,N-dimethyldodecylamine 112-18-5 C14H31N 100 3HAC cppDB (6.2) II antistatic
12 4.83 200.2371 [M + H]+ N-methyldodecylamine 7311-30-0 C13H29N 90.5 extract Lmatch (87) IV  
13 4.90 285.2917 [M + H]+ N-[3-(dimethylamino)propyl]dodecanamide 3179-80-4 C17H36N2O 33.3 3HAC Lmatch (72) IV antistatic
14 5.02 230.2482 [M + H]+ lauramine oxide 1643-20-5 C14H31NO 33.3 extract Lmatch (92) IV surfactants
15 5.02 150.0912 [M + H]+ N-(2,4-dimethylphenyl)formamide 60397-77-5 C9H11NO 14.3 extract Lmatch (84) II Insecticides
16 5.04 288.2896 [M + H]+ 2-aminoheptadecane-1,3-diol   C17H37NO2 14.3 extract Lmatch (87) III  
17 5.33 202.0854 [M + H]+ simazine 122-34-9 C7H12ClN5 19 extract Lmatch (90) V CMR; herbicide
18 5.34 242.2852 [M + H]+ N,N-dimethyltetradecylamine 112-75-4 C16H35N 100 95EtOH Lmatch (86) II antistatic
19 5.40 266.0975 [M + H]+ albendazole 54965-21-8 C12H15N3O2S 9.5 extract Lmatch (80) IV drug
20 5.70 200.1191 [M + H]+ pyrimethanil 53112-28-0 C12H13N3 28.6 3HAC Lmatch (92) IV fungicide
21 5.74 242.1439 [M + H]+ prometryn 7287-19-6 C10H19N5S 9.5 extract Lmatch (88) IV herbicide
22 5.79 242.1435 [M + H]+ terbutryn 886-50-0 C10H19N5S 9.5 extract Lmatch (78) IV herbicide
23 5.86 192.1384 [M + H]+ diethyltoluamide 134-62-3 C12H17NO 61.9 95EtOH Lmatch (93) II insect repellent
24 5.88 270.3173 [M + H]+ N,N-dimethylhexadecylamine 112-69-6 C18H39N 95.2 95EtOH   II antistatic
25 5.95 312.3632 [M + H]+ N-methyldidecylamine 7396-58-9 C21H45N 42.9 95EtOH Lmatch (92) II intermediate
26 6.14 404.1255 [M + H]+ azoxystrobin 131860-33-8 C22H17N3O5 9.5 extract Lmatch (89) IV fungicide
27 6.18 253.0307 [M + H]+ 3,3′-dichlorobenzidine 91-94-1 C12H10Cl2N2 14.3 95EtOH Lmatch (84) V intermediate
28 6.37 230.1168 [M + H]+ sebuthylazine 7286-69-3 C9H16ClN5 28.6 extract Lmatch (87) IV herbicides
29 6.43 215.9981 [M-H]− propanil 709-98-8 C9H9Cl2NO 9.5 95EtOH Lmatch (90) IV herbicides
30 6.43 182.0097 [M + H]+ 2-(methylsulfanyl)-1,3-benzothiazole 615-22-5 C8H7NS2 9.5 extract Lmatch (81) IV fungicides
31 6.48 194.1175 [M + H]+ ethyl 4-(dimethylamino)benzoate 10287-53-3 C11H15NO2 28.6 extract Lmatch (91) II paint additives
32 6.71 332.0665 [M + H]+ piroxicam 36322-90-4 C15H13N3O4S 9.5 3HAC genDB (5.9) IV drug
33 6.75 284.1428 [M + H]+ metolachlor 51218-45-2 C15H22ClNO2 9.5 extract Lmatch (86) IV herbicide
34 6.76 415.2133 [M + H]+ dimethyldibenzylidene sorbitol 135861-56-2 C24H30O6 23.8 extract Lmatch (64) I plastic additive
35 6.83 293.1735 [M-H]− 3-(3,5-di-tert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid   C17H26O4 100 3HAC cppDB (6.4) IV NIAS
36 6.86 229.0862 [M + H]+ oxybenzone 131-57-7 C14H12O3 33.3 extract Lmatch (85) V UV filter; EDC
37 6.91 198.1856 [M + H]+ 1-octylpyrrolidin-2-one 2687-94-7 C12H23NO 23.8 95EtOH cppDB (5.9) IV  
38 6.94 308.1541 [M + H]+ tebuconazole 80443-41-0 C16H22ClN3O 9.5 95EtOH Lmatch (83) V fungicides; CMR; EDC
39 6.97 305.1081 [M + H]+ diazinon 333-41-5 C12H21N2O3PS 9.5 extract Lmatch (86) IV insecticide
40 7.00 342.078 [M + H]+ propiconazole 60207-90-1 C15H17Cl2N3O2 9.5 95EtOH Lmatch (81) V fungicides; CMR
41 7.06 277.1817 [M + H]+ 7,9-di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione 82304-66-3 C17H24O3 47.6 95EtOH Lmatch (83) IV NIAS
42 7.14 406.074 [M + H]+ difenoconazole 119446-68-3 C19H17Cl2N3O3 9.5 extract Lmatch (85) IV fungicide
43 7.19 200.202 [M + H]+ lauramide 1120-16-7 C12H25NO 9.5 95EtOH Lmatch (85) IV  
44 7.20 310.2367 [M + Na]+ lauric acid diethanolamide 120-40-1 C16H33NO3 14.3 95EtOH Lmatch (86) II antistatic
45 7.22 395.0808 [M + H]+ diflufenican 83164-33-4 C19H11F5N2O2 9.5 95EtOH genDB (6.3) IV herbicides
46 7.24 220.1125 [M + H]+ N-phenyl-2-naphthylamine 135-88-6 C16H13N 9.5 95EtOH volDB (5.4) V lubricant; CMR
47 7.30 383.2042 [M + Na]+ tributyl citrate 77-94-1 C18H32O7 85.7 95EtOH cppDB (6.3) IV plasticizer
48 7.32 421.2326 [M + Na]+ tris(2-butoxyethyl) phosphate 78-51-3 C18H39O7P 42.9 extract Lmatch (89) IV plasticizer
49 7.37 277.1812 [M-H]− 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionic acid 20170-32-5 C17H26O3 28.6 extract Lmatch (88) III NIAS
50 7.40 273.1853 [M + H]+ galaxolidone   C18H24O2 28.6 extract Lmatch (83) IV  
51 7.47 179.0701 [M + H]+ 3-methoxycinnamic acid 6099-04-3 C10H10O3 33.3 extract Lmatch (86) II  
52 7.48 599.1155 [M + Na]+ ethylene terephthalate cyclic trimer   C30H24O12 9.5 95EtOH cppDB (5.5) IV PET oligomer
53 7.54 322.1454 [M + H]+ pyriproxyfen 95737-68-1 C20H19NO3 14.3 extract Lmatch (84) IV insecticide
54 7.54 425.2149 [M + Na]+ tributyl acetylcitrate 77-90-7 C20H34O8 81 95EtOH Lmatch (81) I plasticizer
55 7.55 199.1328 [M + H-H2O]+ sebacic acid monomethyl ester 818-88-2 C11H20O4 19 extract Lmatch (80) II  
56 7.63 255.1746 [M + H]+ 4-methylbenzylidene camphor 36861-47-9 C18H22O 38.1 extract Lmatch (84) V UV filter; EDC
57 7.67 295.2272 [M-H]− 9-hydroxy-10,12-octadecadienoic acid 10075-11-3 C18H32O3 76.2 extract Lmatch (88) III  
58 7.77 507.2737 [M + Na]+ 1,2,3-trideoxy-4,6:5,7-bis-o-[(4-propylphenyl)methylene]-nonitol (NX8000) 882073-43-0 C29H40O6 33.3 extract Lmatch (82) II plastic additive
59 7.88 384.1934 [M + Na]+ octocrylene 6197-30-4 C24H27NO2 100 95EtOH Lmatch (90) IV UV filter
60 8.00 259.2065 [M + H]+ galaxolide 1 1222-05-5 C18H26O 28.6 95EtOH volDB (5.8) IV  
61 8.04 311.1645 [M + H]+ avobenzone 70356-09-1 C20H22O3 100 95EtOH Lmatch (91) IV UV filter
62 8.06 291.1998 [M + H]+ 2-ethylhexyl 4-methoxycinnamate 83834-59-7 C18H26O3 61.9 extract Lmatch (83) V UV filter; EDC
63 8.13 443.3351 [M + H]+ 1,2,3-propanetriol 1-stearate 2,3-bisacetate 33599-07-4 C25H46O6 100 95EtOH cppDB (6) II  
64 8.20 256.2647 [M + H]+ palmitamide 629-54-9 C16H33NO 42.9 extract Lmatch (85) IV  
65 8.47 381.298 [M + Na]+ 2-stearoylglycerol 621-61-4 C21H42O4 76.2 95EtOH Lmatch (92) II lubricant
66 8.50 327.1963 [M + H]+ Chimassorb 81 1843-05-6 C21H26O3 42.9 95EtOH Lmatch (88) II UV absorber
67 8.52 437.3062 [M-H]− 2,4-di-tert-butylphenyl 3,5-di-tert-butyl-4-hydroxybenzoate (UV 120) 4221-80-1 C29H42O3 9.5 95EtOH cppDB (5.7) I plastic additive
68 8.57 803.5445 [2 M + Na]+ dioctyl phthalate 117-84-0 C24H38O4 19 95EtOH Lmatch (88) V plasticizer; EDC
69 8.63 393.2969 [M + Na]+ bis(2-ethylhexyl) adipate 103-23-1 C22H42O4 66.7 95EtOH Lmatch (93) II plasticizer
70 8.81 255.2318 [M-H]− palmitic acid 57-10-3 C16H32O2 71.4 95EtOH Lmatch (91) I  
71 8.81 360.324 [M + Na]+ erucamide 112-84-5 C22H43NO 61.9 95EtOH Lmatch (85) I lubricant
72 8.86 647.4585 [M + H]+ Irgafos 168 31570-04-4 C42H63O3P 100 95EtOH Lmatch (85) I antioxidant
73 8.86 281.2475 [M-H]− oleic acid 112-80-1 C18H34O2 100 95EtOH Lmatch (85) I  
74 9.18 340.3574 [M + H]+ docosanamide 3061-75-4 C22H45NO 61.9 95EtOH cppDB (5.9) I processing aid
75 9.25 469.3289 [M + Na]+ diisodecyl phthalate 89-16-7 C28H46O4 33.3 95EtOH Lmatch (86) V plasticizer; EDC
76 9.36 1175.776 [M-H]− Irganox 1010 6683-19-8 C73H108O12 100 95EtOH Lmatch (89) I antioxidant
77 9.39 431.1784 [M + H]+ 2,5-bis(5-tert-butyl-benzoxazol-2-yl)thiophene 7128-64-5 C26H26N2O2S 71.4 95EtOH Lmatch (86) III plastic additive
78 9.61 199.0157 [M-H]− (4-chloro-2-methylphenoxy)acetic acid 94-74-6 C9H9ClO3 9.5 3HAC Lmatch (73) IV herbicides
79 10.24 663.454 [M + H]+ oxidized Irgafos 168 95906-11-9 C42H63O4P 100 95EtOH Lmatch (98) IV NIAS
80 10.27 385.3471 [M + H]+ (+)-4-cholesten-3-one 601-57-0 C27H44O 90.5 extract Lmatch (71) IV  
81 11.44 553.4598 [M + Na]+ Irganox 1076 2082-79-3 C35H62O3 100 95EtOH Lmatch (85) II antioxidant
82 11.60 591.4948 [M + Na]+ glycerol dihexanoate 502-52-3 C35H68O5 14.3 95EtOH Lmatch (69) II emollient
83 11.73 533.529 [M + H]+ (Z)-octadec-9-enyl oleate 3687-45-4 C36H68O2 9.5 95EtOH cppDB (5.1) II  
a

Chemicals in bold font were confirmed by a reference standard considering exact mass, retention time, and MS/MS spectra. The “fill (%)” column is the percentage of samples that detected the chemical in all samples (21 in total). The column “matrix” tells where the chemicals were identified. Some compounds were initially identified in the extracts by matching libraries, and their determination in the simulants were achieved by pseudo-MRM in MRMPROBS. Lmatch in the “score” column represents library match, and the number in the bracket were the scores (full mark 100) given by MS-DIAL, while others were the three structure databases that the compounds were finally identified, and the number in the bracket were the scores (full mark 10) given by MS-FINDER. The “lev” column gives the level of concern of the compounds based on the method previous proposed by our group.30 For detailed information, please refer to Appendix B. In the “remark” column, CMR represents carcinogenic, mutagenic, and reprotoxic chemicals, while EDC stands for endocrine-disrupting chemicals.