Identification of 24 Unknown Substances (NIAS/IAS) from Food Contact Polycarbonate by LC-Orbitrap Tribrid HRMS-DDMS³: Safety Assessment

Table 1

Identified compounds.

Compound^a,b (CAS number)	Structure	Δ mass (ppm)	Isotopic pattern (SFit%)			MS^2 match^c	Rtexp (min)	Rttheo (min)	MS^3 match^d	Description [Reference]
3, 5-Ditert-butyl-4-hydroxybenzaldehyde^a,b (1620-98-0)		−0.12	88			75	18.54	18.26	(1) CD in silico	Metabolite of antioxidant butylated hydroxytoluene (BHT) [22]
4-tert-Butylcyclohexyl acetate^a,b (32210-23-4)		0.05	52			71.6	20.40	16.72	mzCloud	Fragrance [23, 24]
Benazol P(2-(2′-hydroxy-5′-methylphenyl)benzotriazole)^a,b (2440-22-4)		−0.01	73			89	19.38	16.84	mzCloud	Ultraviolet light absorber [1, 25]
Benzyl octyl adipate^a,b (3089-55-2)		0.34	91			89.4	21.58	23.48	(1) CD in silico	Plasticizer
Bis (2-ethylhexyl) adipate^a,b (103-23-1)		−0.08	73			63.8	22.56	-	mzCloud	Plasticizer [26]
D,L-Camphor^a,b (76-22-2)		−0.12	71			75.6	16.14	13.04	—	Fragrance [27, 28]
Citroflex A-4^a,b (tri-n-butyl acetyl citrate) (77-90-7)		−0.02	85			91.4	19.34	23.40	(2)	Plasticizer [29]
Dibutyl hexanodioate^a,b (dibutyl adipate) (105-99-7)		0.11	56			79.3	19.29	16.94	(1) CD in silico	Plasticise [30]
Dibutyl phthalate^a,b (84-74-2)		−0.26	75			93.9	15.45	18.41	mzCloud	Plasticizer [29]
Dibutyl sebacate^a,b (109-43-3)		0.03	82			72.7	21.6	21.88	(1) CD in silico	Plasticizer [29]]
Diethyl phthalate^a (84-66-2)		−0.08	55			81.9	11.55	12.02	(1) CD in silico	Plasticizer [31]
Dodecyl sulfate^a,b (151-21-3)		−1.45			55	94.6	22.90	20.13	(2)	Surfactant [39, 40]
Dipentyl phthalate^a,b (131-18-0)		0.08			93	70.9	21.00	21.64	(1) CD in silico	Plasticizer [41]
Erucamide^a,b (112-84-5)		0.3			96	93.2	22.93	—	mzCloud	Slip promoter [1, 29, 42]
Galaxolidone^a,b (507442-49-1)		0.19			89	72.9	19.96	20.46	(1) CD in silico	Metabolite of galaxolide, a polycyclic musk [43]
Hexadecanamide^a,b (629-54-9)		−0.42			70.5	91.2	21.96	24.50	(1) CD in silico	Slip agent [42]
Irgafos 168^a,b (tris(2,4-ditert-(butylphenyl) phosphite) (Phosphorous acid, tris(2, 4-di-tert-butylphenyl)ester) (31570-04-4)		0.43			74	87.5	25.10	—	(1) CD in silico	Antioxidant stabiliser [1, 29, 44]
Methyl dihydrojasmonate^a,b (24851-98-7)		−0.14			73	77.3	16.14	11.92	(1) CD in silico	Fragrance [45, 46]
N,N′-Dicyclohexylurea^a,b (2387-23-7)		−0.02			96	62	14.79	12.94	mzCloud
DEET^a,b (N,N-diethyl-m-toluamide) (134-62-3)		−0.09			93	77.3	13.14	10.01	(1) CD in silico	Biocide (repelling or attracting pests)
Octyl decyl phthalate^a,b (119-07-3)		−0.24			79	93.6	22.87	—	mzCloud	Plasticizer [31]
Oleamide^a,b (301-02-0)		−0.06			88	86.7	21.56	25.20	mzCloud	Slip agent [1, 42]
Palmitoyl ethanolamide^a,b (544-31-0)		0.03			81	71.7	21.32	23.93	mzCloud	Antistatic; viscosity controlling [31]
Stearamide^a,b (octadecanamide) (124-26-5)		0.05			52	96.9	22.44	24.08	mzCloud	Slip promoter [1, 29]

^aDetected with the AcqX_DS mode. ^bDetected with the AcqX IPE mode. ^aAll compounds present a full match for a predicted composition (molecular predicted composition from libraries from the experimental exact) mass; Δ mass (ppm), mass accuracy. ^bAll compounds have acquired MS² and MS³ spectra (except MS3 for L-camphor). ^cMatch between the experimental and the MS² spectra in the mzCloud library. Isotopic pattern (SFit%), match between the experimental isotopic pattern and the theoretical one; m/z Logic, a data analysis algorithm that combines the millions of available structural databases with the extensive mass spectral fragmentation library of mzCloud to rank order putative structures for unknowns when there is no direct mass spectral match; Rt_exp, experimental retention time; Rt_theo, theoretical time bases on log P. ^dMatch between the experimental MS³ and the database MS³ spectra (mzCloud) or the in silico fragmentation (Mass Frontier/CD); mzCloud, MS³ experimental spectra match with mzCloud spectra; CD in silico, match between the in-silico fragmented with the CD and the experimental MS³, (1) mzCloud does not contain a MS³ spectra of this compound and (2) the experimental MS³experimental do not match with that stored in mzCloud or the in silico fragmentation (Mass Frontier/CD).