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Transcript of bk-DMBDB - SWGDRUG · bk-DMBDB The Drug Enforcement Administration's Special Testing and Research...
bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 4/5/2016 Page 1 of 5SWGDRUG.org/monographs.htm
Form Chemical Formula Molecular Weight Melting Point (oC)
Base C13H17NO3 235 Not Determined
HCl C13H17NO3 HCl 272 208.8
O
N
CH3
CH3
CH3OO
1. GENERAL INFORMATION
IUPAC Name: 1-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
CAS#: 802286-83-5 (base), 17763-12-1 (HCl)
Synonyms: diButylone, Methylbutylone,Β-ketone-N,N-dimethyl-1-(1,3-benzodioxol-5-yl)-2-butanamine
Source: DEA Reference Material Collection
Appearance: White Powder
UVmax(nm): Not determined
2. CHEMICAL AND PHYSICAL DATA
2.1 CHEMICAL DATA
bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 4/5/2016 Page 2 of 5SWGDRUG.org/monographs.htm
3. QUALITATIVE DATA
3.1 NUCLEAR MAGNETIC RESONANCE
Sample Preparation: Dilute analyte to ~6 mg/mL inD2O containing TSP for 0 ppm reference and maleicacid 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: bk-DMBDB HCl; Lot# 0432924-23: D2O; 400MHz
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
323312111
7.7257.700
1
7.50
1
7.05 7.03
1
6.15 6.13
2
5.125
1
3.0 2.9
33
2.25 2.20 2.15 2.10
2
0.825
3
maleic acid HDO
TSP
bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 4/5/2016 Page 3 of 5SWGDRUG.org/monographs.htm
3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY
Sample Preparation: Dilute analyte ~4 mg/mL in CHCl3 (1M NaOH extract)
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: Split Ratio = 20:1, 1 µL injectedMS Parameters: Mass scan range: 30-550 amu Threshold: 150
Tune file: stune.u Acquisition mode: scanRetention Time: 9.373 min
EI Mass Spectrum: bk-DMBDB HCl; Lot# 0432924-23
m/z220200180160140120100806040
[x 1
05 ]In
tens
ity
2
4
42424242424242424242424242424242424242424242 56565656565656565656565656565656565656565656 6565656565656565656565656565656565656565656571717171717171717171717171717171717171717171
77777777777777777777777777777777777777777777
86868686868686868686868686868686868686868686
91919191919191919191919191919191919191919191 121121121121121121121121121121121121121121121121121121121121121121 135135135135135135135135135135135135135135135135135135135135135135 149149149149149149149149149149149149149149149149149149149149149149
m/z220200180160140120100806040
[x 1
04 ]In
tens
ity
1
2
3
30303030303030303030303030303030303030303030
3737373737373737373737373737373737373737373738383838383838383838383838383838383838383838
3939393939393939393939393939393939393939393941414141414141414141414141414141414141414141
42424242424242424242424242424242424242424242
44444444444444444444444444444444444444444444
5151515151515151515151515151515151515151515153535353535353535353535353535353535353535353
55555555555555555555555555555555555555555555
5656565656565656565656565656565656565656565663636363636363636363636363636363636363636363
65656565656565656565656565656565656565656565
71717171717171717171717171717171717171717171
7272727272727272727272727272727272727272727274747474747474747474747474747474747474747474
7777777777777777777777777777777777777777777777777777777777777777777777777777777777777777
84848484848484848484848484848484848484848484
86868686868686868686868686868686868686868686
87878787878787878787878787878787878787878787
91919191919191919191919191919191919191919191
92929292929292929292929292929292929292929292103103103103103103103103103103103103103103103103103103103103103103104104104104104104104104104104104104104104104104104104104104104104
105105105105105105105105105105105105105105105105105105105105105105
118118118118118118118118118118118118118118118118118118118118118118119119119119119119119119119119119119119119119119119119119119119119120120120120120120120120120120120120120120120120120120120120120120
121121121121121121121121121121121121121121121121121121121121121121
122122122122122122122122122122122122122122122122122122122122122122
131131131131131131131131131131131131131131131131131131131131131131133133133133133133133133133133133133133133133133133133133133133133
135135135135135135135135135135135135135135135135135135135135135135147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147147148148148148148148148148148148148148148148148148148148148148148148
149149149149149149149149149149149149149149149149149149149149149149
150150150150150150150150150150150150150150150150150150150150150150160160160160160160160160160160160160160160160160160160160160160160
162162162162162162162162162162162162162162162162162162162162162162175175175175175175175175175175175175175175175175175175175175175175176176176176176176176176176176176176176176176176176176176176176176177177177177177177177177177177177177177177177177177177177177177177 178178178178178178178178178178178178178178178178178178178178178178
178178178178178178178178178178178178178178178178178178178178178178191191191191191191191191191191191191191191191191191191191191191191 204204204204204204204204204204204204204204204204204204204204204204
206206206206206206206206206206206206206206206206206206206206206206
bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 4/5/2016 Page 4 of 5SWGDRUG.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): bk-DMBDB HCl; Lot# 0432924-23
Wavenumber (cm-1)1760 1680 1600 1520 1440 1360 1280 1200 1120 1040 960 880 800 720 640
%Tr
ansm
ittan
ce
80
85
90
413413413413413413413413413413413413413413413413413413413413413413
440440440440440440440440440440440440440440440440440440440440440440
517517517517517517517517517517517517517517517517517517517517517517
586586586586586586586586586586586586586586586586586586586586586586
652652652652652652652652652652652652652652652652652652652652652652
714714714714714714714714714714714714714714714714714714714714714714
742742742742742742742742742742742742742742742742742742742742742742
806806806806806806806806806806806806806806806806806806806806806806816816816816816816816816816816816816816816816816816816816816816816
877877877877877877877877877877877877877877877877877877877877877877887
887887887887887887887887887887887887887887887887887887887887887935
935935935935935935935935935935935935935935935935935935935935935
949949949949949949949949949949949949949949949949949949949949949949
1012101210121012101210121012101210121012101210121012101210121012101210121012101210121012
1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038
1103110311031103110311031103110311031103110311031103110311031103110311031103110311031103
11801180118011801180118011801180118011801180118011801180118011801180118011801180118011801219
121912191219121912191219121912191219121912191219121912191219121912191219121912191219
1254125412541254125412541254125412541254125412541254125412541254125412541254125412541254
1263126312631263126312631263126312631263126312631263126312631263126312631263126312631263
1306130613061306130613061306130613061306130613061306130613061306130613061306130613061306
1352135213521352135213521352135213521352135213521352135213521352135213521352135213521352
1396139613961396139613961396139613961396139613961396139613961396139613961396139613961396
1416141614161416141614161416141614161416141614161416141614161416141614161416141614161416
1456145614561456145614561456145614561456145614561456145614561456145614561456145614561456
14971497149714971497149714971497149714971497149714971497149714971497149714971497149714971506150615061506150615061506150615061506150615061506150615061506150615061506150615061506
1606160616061606160616061606160616061606160616061606160616061606160616061606160616061606
1672167216721672167216721672167216721672167216721672167216721672167216721672167216721672
Wavenumber (cm-1)4000 3500 3000 2500 2000 1500 1000
%Tr
ansm
ittan
ce
75
80
85
90
95
517517517517517517517517517517517517517517517517517517517517517517
742742742742742742742742742742742742742742742742742742742742742742935
935935935935935935935935935935935935935935935935935935935935935
1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038
1254125412541254125412541254125412541254125412541254125412541254125412541254125412541254
1263126312631263126312631263126312631263126312631263126312631263126312631263126312631263
1352135213521352135213521352135213521352135213521352135213521352135213521352135213521352
1456145614561456145614561456145614561456145614561456145614561456145614561456145614561456
1606160616061606160616061606160616061606160616061606160616061606160616061606160616061606
1672167216721672167216721672167216721672167216721672167216721672167216721672167216721672
2671267126712671267126712671267126712671267126712671267126712671267126712671267126712671
2729272927292729272927292729272927292729272927292729272927292729272927292729272927292729
2958295829582958295829582958295829582958295829582958295829582958295829582958295829582958
bk-DMBDBThe Drug Enforcement Administration's Special Testing and Research Laboratory
generated this monograph using structurally confirmed reference material.
Latest Revision: 4/5/2016 Page 5 of 5SWGDRUG.org/monographs.htm
https://en.wikipedia.org/wiki/Dibutylone
http://forendex.southernforensic.org/index.php/detail/index/1168
4. ADDITIONAL RESOURCES
Wikipedia
Forendex