Table 2 Identification (ID), U-47931E 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)

Product 1

Error (ppm)

Product 2

Error (ppm)

Product 3

Error (ppm)

Product 4

Error (ppm)

RT (min)

 

U-47931E

C15H22ON2Br

325.0909

325.0911

0.191

280.0332

0.069

199.9706

0.064

182.9440

0.230

126.1279

1.251

4.10

B1

N-demethyl-

C14H20ON2Br

311.0753

311.0752

−0.392

280.0331

−0.095

199.9705

−0.061

182.9441

0.272

112.1124

3.325

3.98

B2

N,N-bisdemethyl-

C13H18ON2Br

297.0596

297.0594

−0.919

280.0327

−1.551

199.9702

0.103

182.9437

−1.391

98.0969

4.346

3.89

B3

Hydroxy I-

C15H22O2N2Br

341.0859

341.0858

−0.313

296.0278

−0.973

278.0174

−0.434

182.9439

−0.433

142.1226

−0.373

3.45

B4

Hydroxy II-

C15H22O2N2Br

341.0859

341.0860

0.238

296.0280

−0.075

215.9654

−0.133

198.9388

−0.610

126.1226

0.737

4.38

B5

N-demethyl-hydroxy I-

C14H20O2N2Br

327.0702

327.0704

0.434

296.0278

−0.933

278.0174

−0.027

182.9440

−0.4257

128.1071

0.619

3.30

B6

N-demethyl-hydroxy II-

C14H20O2N2Br

327.0702

327.0706

1.061

296.0284

1.101

215.9655

0.092

198.9389

−0.024

112.1124

2.969

4.19

B7

N,N-bisdemethyl-hydroxy I-

C13H18O2N2Br

313.0546

313.0544

−0.690

296.0280

−0.380

278.0173

−0.813

182.9439

−0.301

114.0916

2.581

3.15

B8

N,N-bisdemethyl-hydroxy II-

C13H18O2N2Br

313.0546

313.0500

1.610

296.0283

0.718

215.9655

0.718

198.9388

−0.809

98.0970

5.462

4.14

B9

N-demethyl-dihydroxy-

C14H20O3N2CBr

343.0651

343.0646

−1.738

312.0227

−0.899

231.9600

−1.527

214.9336

−1.070

112.1124

2.745

4.34

B10

Hydroxy-glucuronide

C21H30O8N2Br

517.1179

517.1186

1.139

341.0863

1.022

296.0282

0.370

215.9655

0.049

126.1278

0.737

3.77

B11

Dihydroxy-glucuronide

C21H30O9N2Br

533.1129

533.1129

0.016

312.0227

−0.905

231.9604

0.216

214.9337

−0.803

112.1124

2.839

4.35

B12

N-demethyl-hydroxy-glucuronide

C20H28O8N2Br

503.1023

503.1029

1.103

327.0704

0.431

296.0282

0.498

198.9388

−0.683

112.1124

2.563

3.65

B13

N,N-bisdemethyl-hydroxy-glucuronide

C19H26O8N2Br

489.0866

489.0866

−0.165

313.0544

−0.642

296.0283

0.718

215.9654

−0.199

198.9388

−0.643

3.58

  1. Elemental composition and all given masses are protonated forms.
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