ab-pinaca monograph - · pdf fileab-pinaca the drug enforcement administration's special...
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AB-PINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Page 1 of 5SWGDRUG.org/monographs.htmLatest Revision: 12/16/2013
Form Chemical Formula Molecular Weight Melting Point (oC)
Base C18H26N4O2 330 121.8
N
N
CH3
NH
NH2
CH3
CH3
O
O
1. GENERAL INFORMATION
IUPAC Name: N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CAS#: 1445752-09-9
Synonyms: N/A
Source: DEA Reference Material Collection
Appearance: White powder (HCl)
UVmax(nm): Not Determined
2. CHEMICAL AND PHYSICAL DATA
2.1 CHEMICAL DATA
AB-PINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Page 2 of 5SWGDRUG.org/monographs.htmLatest Revision: 12/16/2013
3. QUALITATIVE DATA
3.1 NUCLEAR MAGNETIC RESONANCE
Sample Preparation: Dilute analyte to ~10 mg/mL inCD3OD containing TMS for 0 ppm reference andmaleic acid 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
8 7 6 5 4 3 2 1 0
0
1
2
3
4
5
6
7
8
9
10
3642131111
TMS
Maleic Acid
from CD3OD
from CD3OD
1H NMR: AB-PINACA Lot # RM-130816-01; CD3OD; 400MHz
4.50 4.45
3
8.00 7.75 7.50
0
0.5
1.0
1111
2.00 1.75 1.50
421
1.0 0.9
36
AB-PINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Page 3 of 5SWGDRUG.org/monographs.htmLatest Revision: 12/16/2013m/z30025020015010050
[x 1
05 ]In
tens
ity
1
2
3
4
533
0
286
271
215
185
171
145
103
9043
EI+
EI Mass Spectrum: AB-PINACA Lot # RM-130816-01
3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY
Sample Preparation: Dilute analyte ~4 mg/mL in methanol.
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 mL/minTemperatures: Injector: 280oC MSD transfer line: 280oC MS Source: 230oC MS Quad: 150oC Oven program: 1) 100oC initial temperature for 1.0 min 2) Ramp to 300oC at 12 oC/min 3) Hold final temperature for 9.0 minInjection Parameters: Split Ratio = 20:1, 1 µL injectedMS Parameters: Mass scan range: 30-550 amu Threshold: 100 Tune file: stune.u Acquisition mode: scanRetention Time: 17.220 min
AB-PINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Page 4 of 5SWGDRUG.org/monographs.htmLatest Revision: 12/16/2013
3.3 INFRARED SPECTROSCOPY (FTIR)
Insrument: FTIR with diamond ATR attachment (3 bounce)Scan Parameters: Number of scans: 32
Number of background scans: 32Resolution: 4 cm-1
Sample gain: 8Aperture: 150
Wavenumber (cm-1)3500 3000 2500 2000 1500
%Tr
ansm
ittan
ce
56
64
72
33713317
3178
29582929
2872
16821660
16321574
15331491
14711398
13731317
12421228
11821165
11381086
1003 806785 777
754671
654623602
567 521436
Wavenumber (cm-1)1700 1600 1500 1400 1300 1200 1100 1000 900 800 700
%Tr
ansm
ittan
ce
56
64
72
16821660
1632
15741533
14911471
14431398
13731360
13171308
12771228
11821165
1138
1086
1003 806785 777
754725 671
654623602
567544
521474 449 436
424
FTIR ATR (Diamond, 3 Bounce): AB-PINACA Lot # RM-130816-01
AB-PINACAThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Page 5 of 5SWGDRUG.org/monographs.htmLatest Revision: 12/16/2013
http://forendex.southernforensic.org/index.php/detail/index/1234
http://en.wikipedia.org/wiki/AB-PINACA
4. ADDITIONAL RESOURCES
Forendex
Wikipedia
Uchiyama, N. et al; New cannabimimetic indazole derivatives,N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide (AB-PINACA) andN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide(AB-FUBINACA) identified as designer drugs in illegal products. Forensic Toxicol (2013)31:93-100.