Table 1 Identification (ID), U-51754 and its metabolites as well as elemental composition, exact mass, accurate mass, characteristic product ions, mass errors, and retention time (RT) of the compounds detected in pS9 incubations and in rat urine after oral administration.

From: Studies on the in vitro and in vivo metabolism of the synthetic opioids U-51754, U-47931E, and methoxyacetylfentanyl using hyphenated high-resolution mass spectrometry

ID	Analyte	Elemental composition	Monoisotopic exact masses	Monoisotopic accurate masses	Error (ppm)	Accurate fragment masses (m/z)
ID	Analyte	Elemental composition	Monoisotopic exact masses	Monoisotopic accurate masses	Error (ppm)	Product 1	Error (ppm)	Product 2	Error (ppm)	Product 3	Error (ppm)	Product 4	Error (ppm)	RT (min)
	U-51754	C₁₇H₂₅ON₂Cl₂	343.1338	343.1336	−0.585	298.0758	−0.556	218.0134	−0.062	158.9763	−0.105	112.1124	2.559	5.62
A1	N-demethyl I-	C₁₆H₂₃ON₂Cl₂	329.1181	329.1183	0.356	298.0757	−0.885	218.0133	−0.247	158.9760	−1.494	112.1118	−2.403	5.60
A2	N-demethyl II-	C₁₆H₂₃ON₂Cl₂	329.1181	329.1177	−1.485	284.0609	1.905	203.9982	2.037	158.9767	3.892	98.0969	4.349	5.47
A3	N,N-bisdemethyl-	C₁₅H₂₁ON₂Cl₂	315.1025	315.1020	−1.580	284.0602	−0.401	203.9977	−0.124	158.9765	1.649	98.0968	3.684	5.42
A4	N,N,N-tridemethyl-	C₁₄H₂₀ON₂Cl₂	301.0868	301.0872	0.964	284.0604	0.268	203.9980	1.076	158.9763	0.130	98.0970	5.803	5.22
A5	Hydroxy I-	C₁₇H₂₅O₂N₂Cl₂	359.1287	359.1287	−0.221	314.0711	0.538	218.0134	−0.135	158.9762	−0.412	110.0969	4.204	4.75
A6	Hydroxy II-	C₁₇H₂₅O₂N₂Cl₂	359.1287	359.1286	−0.489	314.0707	−0.559	234.0082	−0.469	174.9711	−0.644	112.1123	1.972	4.15
A7	Dihydroxy I-	C₁₇H₂₅O₃N₂Cl₂	375.1236	375.1214	−6.067	330.0651	−2.170	234.0079	−1.840	174.9709	−1.863	110.0968	3.145	3.32
A8	Dihydroxy II-	C₁₇H₂₅O₃N₂Cl₂	375.1236	375.1536	3.050	330.0927	1.001	250.0273	2.964	190.9890	3.223	112.1124	2.924	5.21
A9	N-oxide-	C₁₇H₂₅O₂N₂Cl₂	359.1287	359.1292	1.130	298.0947	−1.128	218.0132	−0.855	158.9766	2.265	112.1124	2.860	5.52
A10	N-oxide-hydroxy-	C₁₇H₂₅O₃N₂Cl₂	375.1236	375.1236	−0.316	314.0710	0.416	218.0134	−0.108	158.9762	−0.338	110.0969	4.204	4.90
A11	N-demethyl-hydroxy I-	C₁₆H₂₃O₂N₂Cl₂	345.1131	345.1130	−0.424	314.0707	−0.083	218.0133	−0.103	158.9761	−1.083	110.0966	1.236	4.86
A12	N-demethyl-hydroxy II-	C₁₆H₂₃O₂N₂Cl₂	345.1131	345.1128	−0.963	314.0709	−0.041	234.0083	−0.000	174.9711	−0.819	112.1123	2.158	4.49
A13	N,N-bisdemethyl-hydroxy I-	C₁₅H₂₁O₂N₂Cl₂	331.0974	331.0977	0.7805	314.0711	0.449	203.9978	0.145	158.9763	−0.074	79.055	9.865	4.77
A14	N,N-bisdemethyl-hydroxy II-	C₁₅H₂₁O₂N₂Cl₂	331.0974	331.0976	0.410	314.0708	−0.413	219.9925	−0.690	174.9711	−0.434	112.1123	2.191	4.48
A15	hydroxy-glucuronide	C₂₃H₃₃O₈N₂Cl₂	535.1608	535.1611	0.471	359.1273	−1.253	314.0707	0.736	234.0082	−0.546	112.1123	1.996	4.58
A16	dihydroxy-glucuronide	C₂₃H₃₃O₉N₂Cl₂	551.1557	551.1549	−1.536	375.1234	−0.705	330.0695	0.157	250.9661	−0.080	112.1123	2.087	3.76
A17	N-demethyl-hydroxy-glucuronide	C₂₂H₃₁O₈N₂Cl₂	521.1451	521.1451	−0.101	345.1129	−0.534	314.0706	0.631	234.0082	−0.673	112.1123	2.089	3.59
A18	N-demethyl-hydroxy-sulfate	C₁₆H₂₃O₅N₂Cl₂S	425.0699	425.0685	−3.257	394.0266	−2.983	345.1121	−2.736	314.0701	−2.398	112.1121	−0.114	4,23
A19	N-demethyl-dihydroxy-glucuronide	C₂₂H₃₀O₉N₂Cl₂	537.1401	537.1386	−2.828	361.1070	−3.280	330.0649	−2.773	250.0025	−3.260	112.1121	−0.054	3.82
A20	N,N-bisdemethyl-hydroxy-glucuronide	C₂₁H₂₈O₈N₂Cl₂	507.1295	507.1260	4.656	331.0975	0.028	300.0554	0.548	219.9925	−0.938	112.1124	2.466	3.59
A21	N,N-bisdemethyl-hydroxy-sulfate	C₁₅H₂₀O₅N₂Cl₂S	411.0542	411.0529	−5.071	331.0962	−4.097	300.0542	−2.954	219.9921	−1.624	112.1122	0.746	4.15

Elemental composition and all given masses are protonated forms.

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Table 1 Identification (ID), U-51754 and its metabolites as well as elemental composition, exact mass, accurate mass, characteristic product ions, mass errors, and retention time (RT) of the compounds detected in pS9 incubations and in rat urine after oral administration.

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