adb-fubinaca - swgdrugei mass spectrum: adb-fubinaca; lot# rm-140506-03 50 100 150 200 250 300 350...
TRANSCRIPT
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