ADB-FUBINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 2/17/2017 Page 1 of 5SWGDRUG.org/monographs.htm

1. GENERAL INFORMATION

IUPAC Name:

1445583-51-6

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-[(4-fluorophenyl)methyl]- 1H-indazole-3-carboxamide

DEA Reference Material Collection

White Powder

CAS#:

Synonyms:

Source:

Appearance:

UVmax(nm): Not determined

2. CHEMICAL AND PHYSICAL DATA

2.1 CHEMICAL DATA

Form Chemical Formula Molecular Weight Melting Point (oC)

Base C21H23FN4O2 382.43

NN

F

O

CH3

CH3

CH3

ONH2

NH

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)- 1H-indazole-3-carboxamide

Not Determined

ADB-FUBINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 2/17/2017 Page 2 of 5SWGDRUG.org/monographs.htm

3. QUALITATIVE DATA

3.1 NUCLEAR MAGNETIC RESONANCE

Sample Preparation: Dilute analyte to ~7 mg/mL in CDCl3 containing TMS for 0 ppm reference and dimethylsulfone as quantitative internal standard.

Instrument: 400 MHz NMR spectrometerParameters: Spectral width: at least containing -3 ppm through 13 ppm

Pulse angle: 90o

Delay between pulses: 45 seconds

1HNMR: ADB-FUBINACA; Lot# RM-140506-03; CDCl 3; 400MHz

8.0 7.5 7.0 6.5 6.0 5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0 0.5 0

913122211

8.3258.300

1

7.725

1

7.4 7.3 7.2

22

7.025

2

6.25

1

5.65

3

4.625

1

1.150

9

dimethylsulfone

CHCl3 TMS

H2O

CHCl3

ADB-FUBINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

50

Latest Revision: 2/17/2017 Page 3 of 5SWGDRUG.org/monographs.htm

3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY

Sample Preparation: Dilute analyte ~4 mg/mL in CHCl3

Instrument: Agilent gas chromatograph operated in split mode with MS detectorColumn: DB-1 MS (or equivalent); 30m x 0.25 mm x 0.25 µmCarrier Gas: Helium at 1.0 mL/minTemperatures: Injector: 280oC MSD transfer line: 280oC

MS Source: 230oC MS Quad: 150oCOven program:

1) 100oC initial temperature for 1.0 min2) Ramp to 300oC at 12 oC/min3) Hold final temperature for 9.0 min

Injection Parameters:MS Parameters: Threshold: 100

Acquisition mode: scanRetention Time:

Split Ratio = 20:1, 1 µL injected Mass scan range: 30-550 amu Tune file: stune.u17.951 min

EI Mass Spectrum: ADB-FUBINACA; Lot# RM-140506-03

m/z35030025020015010050

[x 1

05 ]In

tens

ity

2

4

1414141414141414141414141414141414141414141

5757575757575757575757575757575757575757575763636363636363636363636363636363636363636363 70707070707070707070707070707070707070707070

83838383838383838383838383838383838383838383 95959595959595959595959595959595959595959595

109109109109109109109109109109109109109109109109109109109109109109

117117117117117117117117117117117117117117117117117117117117117117131131131131131131131131131131131131131131131131131131131131131131 145145145145145145145145145145145145145145145145145145145145145145

171171171171171171171171171171171171171171171171171171171171171171 200200200200200200200200200200200200200200200200200200200200200200 225225225225225225225225225225225225225225225225225225225225225225

253253253253253253253253253253253253253253253253253253253253253253

270270270270270270270270270270270270270270270270270270270270270270 309309309309309309309309309309309309309309309309309309309309309309 326326326326326326326326326326326326326326326326326326326326326326

338338338338338338338338338338338338338338338338338338338338338338

m/z350300250200150100

[x 1

04 ]In

tens

ity

2

4

30303030303030303030303030303030303030303030

414141414141414141414141414141414141414141414444444444444444444444444444444444444444444444444444444444444444444444444444444444444444

109109109109109109109109109109109109109109109109109109109109109109

110110110110110110110110110110110110110110110110110110110110110110 145145145145145145145145145145145145145145145145145145145145145145

146146146146146146146146146146146146146146146146146146146146146146

161161161161161161161161161161161161161161161161161161161161161161170170170170170170170170170170170170170170170170170170170170170170171171171171171171171171171171171171171171171171171171171171171171 196196196196196196196196196196196196196196196196196196196196196196200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200200

214214214214214214214214214214214214214214214214214214214214214214223223223223223223223223223223223223223223223223223223223223223223225225225225225225225225225225225225225225225225225225225225225225226226226226226226226226226226226226226226226226226226226226226226

237237237237237237237237237237237237237237237237237237237237237237

253253253253253253253253253253253253253253253253253253253253253253254254254254254254254254254254254254254254254254254254254254254254

255255255255255255255255255255255255255255255255255255255255255255270270270270270270270270270270270270270270270270270270270270270270

281281281281281281281281281281281281281281281281281281281281281281 282282282282282282282282282282282282282282282282282282282282282282283283283283283283283283283283283283283283283283283283283283283283

292292292292292292292292292292292292292292292292292292292292292292

309309309309309309309309309309309309309309309309309309309309309309

310310310310310310310310310310310310310310310310310310310310310310326326326326326326326326326326326326326326326326326326326326326326

326326326326326326326326326326326326326326326326326326326326326326

338338338338338338338338338338338338338338338338338338338338338338

339339339339339339339339339339339339339339339339339339339339339339

340340340340340340340340340340340340340340340340340340340340340340350350350350350350350350350350350350350350350350350350350350350350

351351351351351351351351351351351351351351351351351351351351351351367367367367367367367367367367367367367367367367367367367367367367

382382382382382382382382382382382382382382382382382382382382382382

ADB-FUBINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Page 4 of 5Latest Revision: 2/17/2017 SWGDRUG.org/monographs.htm

3.3 INFRARED SPECTROSCOPY (FTIR)

Instrument: FTIR with diamond ATR attachment (1 bounce)Scan Parameters: Number of scans: 32

Number of background scans: 32Resolution: 4 cm-1

Sample gain: 8Aperture: 150

FTIR ATR (Diamond 1 Bounce): ADB-FUBINACA; Lot# RM-140506-03

Wavenumber (cm-1)4000 3500 3000 2500 2000 1500 1000

%Tr

ansm

ittan

ce

70

75

80

85

90

420420420420420420420420420420420420420420420420420420420420420420517517517517517517517517517517517517517517517517517517517517517517

746746746746746746746746746746746746746746746746746746746746746746

825825825825825825825825825825825825825825825825825825825825825825

1007100710071007100710071007100710071007100710071007100710071007100710071007100710071007

1173117311731173117311731173117311731173117311731173117311731173117311731173117311731173

1225122512251225122512251225122512251225122512251225122512251225122512251225122512251225

1367136713671367136713671367136713671367136713671367136713671367136713671367136713671367

1510151015101510151015101510151015101510151015101510151015101510151015101510151015101510

1651165116511651165116511651165116511651165116511651165116511651165116511651165116511651

2872287228722872287228722872287228722872287228722872287228722872287228722872287228722872

2966296629662966296629662966296629662966296629662966296629662966296629662966296629662966

3072307230723072307230723072307230723072307230723072307230723072307230723072307230723072

3190319031903190319031903190319031903190319031903190319031903190319031903190319031903190

33153315331533153315331533153315331533153315331533153315331533153315331533153315331533153396339633963396339633963396339633963396339633963396339633963396339633963396339633963396

Wavenumber (cm-1)1760 1680 1600 1520 1440 1360 1280 1200 1120 1040 960 880 800 720 640

%Tr

ansm

ittan

ce

70

75

80

85

90

411411411411411411411411411411411411411411411411411411411411411411

420420420420420420420420420420420420420420420420420420420420420420

428428428428428428428428428428428428428428428428428428428428428428

484484484484484484484484484484484484484484484484484484484484484484517517517517517517517517517517517517517517517517517517517517517517

534534534534534534534534534534534534534534534534534534534534534534

565565565565565565565565565565565565565565565565565565565565565565606

606606606606606606606606606606606606606606606606606606606606606

667667667667667667667667667667667667667667667667667667667667667667

746746746746746746746746746746746746746746746746746746746746746746

783783783783783783783783783783783783783783783783783783783783783783

825825825825825825825825825825825825825825825825825825825825825825

1007100710071007100710071007100710071007100710071007100710071007100710071007100710071007

109710971097109710971097109710971097109710971097109710971097109710971097109710971097109711071107110711071107110711071107110711071107110711071107110711071107110711071107110711071134

113411341134113411341134113411341134113411341134113411341134113411341134113411341134

1157115711571157115711571157115711571157115711571157115711571157115711571157115711571157

1173117311731173117311731173117311731173117311731173117311731173117311731173117311731173

1225122512251225122512251225122512251225122512251225122512251225122512251225122512251225

1300130013001300130013001300130013001300130013001300130013001300130013001300130013001300

13151315131513151315131513151315131513151315131513151315131513151315131513151315131513151367

136713671367136713671367136713671367136713671367136713671367136713671367136713671367

1398139813981398139813981398139813981398139813981398139813981398139813981398139813981398

14191419141914191419141914191419141914191419141914191419141914191419141914191419141914191477

147714771477147714771477147714771477147714771477147714771477147714771477147714771477

1491149114911491149114911491149114911491149114911491149114911491149114911491149114911491

1510151015101510151015101510151015101510151015101510151015101510151015101510151015101510

1529152915291529152915291529152915291529152915291529152915291529152915291529152915291529

1578157815781578157815781578157815781578157815781578157815781578157815781578157815781578

1608160816081608160816081608160816081608160816081608160816081608160816081608160816081608

1651165116511651165116511651165116511651165116511651165116511651165116511651165116511651

ADB-FUBINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 2/17/2017 Page 5 of 5SWGDRUG.org/monographs.htm

https://en.wikipedia.org/wiki/ADB-FUBINACA

http://forendex.southernforensic.org/index.php/detail/index/1256

4. ADDITIONAL RESOURCES

Wikipedia

Forendex