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Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 1/13
Butyl-hexedrone
NH
O
2-(butylamino)-1-phenylhexan-1-one
GC-MS Rt.: 8.44 min
2 .0 0 4 .0 0 6 .0 0 8 .0 0 1 0 .0 0 1 2 .0 0 1 4 .0 0 1 6 .0 0 1 8 .0 0 2 0 .0 0 2 2 .0 0 2 4 .0 0 2 6 .0 0
2 0 0 0 0 0 0
4 0 0 0 0 0 0
6 0 0 0 0 0 0
8 0 0 0 0 0 0
1 e + 0 7
1 .2 e + 0 7
1 .4 e + 0 7
T im e -->
A b u n d a n c e
T IC : G C M S _ 6 U -1 .D \ d a ta .m s
8 .4 4 5
1 0 .8 0 1
4 0 6 0 8 0 1 0 0 1 2 0 1 4 0 1 6 0 1 8 0 2 0 0 2 2 0 2 4 0 2 6 0 2 8 0 3 0 0 3 2 0 3 4 0 3 6 0 3 8 0 4 0 00
5 0 0 0 0 0
1 0 0 0 0 0 0
1 5 0 0 0 0 0
2 0 0 0 0 0 0
2 5 0 0 0 0 0
3 0 0 0 0 0 0
3 5 0 0 0 0 0
4 0 0 0 0 0 0
4 5 0 0 0 0 0
5 0 0 0 0 0 0
5 5 0 0 0 0 0
6 0 0 0 0 0 0
6 5 0 0 0 0 0
7 0 0 0 0 0 0
7 5 0 0 0 0 0
8 0 0 0 0 0 0
m / z - - >
A b u n d a n c e
S c a n 6 4 4 ( 8 . 4 4 0 m in ) : G C M S _ 6 U - 1 . D \ d a t a . m s1 4 2 . 2
7 7 . 11 0 5 . 1
4 1 . 1
1 9 0 . 1 2 4 6 . 22 1 8 . 2 2 8 1 . 1 4 0 5 . 13 4 1 . 0
A n A g i l e n t 6 89 0 N Ne t wo rk GC s ys tem s e t u p w i t h A g i l en t H P - 5 MS ( l e n g th : 3 0 m , d i am e t e r : 0 . 2 5 m m , f i lm : 0 . 25 m m ) co u p l e d t o a n A g i l e n t 5 9 73 N e t wo rk Ma s s S e l e c t i v e De t ec to r ( s ca n r a n g e m / z 3 5 – m / z 5 0 0 ) wa s u s ed . S am p l es we r e s u b j ec te d t o e l ec t ro n i o n i za t i o n (E I ) m o d e . GC - MS c o n d i t i on s : HP -5 MS c o l um n wa s t em pe r a tu r e
p ro g r am m e d f r om 1 0 0 ̊C ( wh i ch wa s h e l d f o r 2 m i n u t es ) t o 2 8 0 ̊C a t 2 0 ̊C /m i n , 28 0 °C was he l d f o r 3 m in u t es ,
t h e n t o 3 1 5 ̊C a t 2 5 ̊C/m in , t h e t em pe r a tu r e wa s s t a t e d a t 3 15 ̊C f o r 1 2 m in u te s . T h e c a r r i e r g as wa s h e l i um .
T r i b en z y l - am i n e wa s a p p l i e d as a n i n t e r n a l s t an d a rd ( l o ck e d t o 10 . 8 m i nu t es ) . D a t a h a n d l i n g was c a r r i e d o u t w i t h G C / MS D C h em S t a t i on s o f t wa r e .
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 2/13
ATR-FTIR (powder)
U:\S
tandard
\EW
S\B
eje
lente
ndõ\b
util-h
exedro
n\b
uth
ylh
exedro
ne\IR
_6U
\1._
bj.0
1. 1
. nove
ny/A
c2018.0
1.1
4.
3415.41
2958.652927.572871.06
1738.33
1672.15
1575.14
1526.461491.72
1436.331400.741370.231333.44
1261.891217.38
1167.291135.23
1041.441005.80
925.81
835.39
787.15776.15751.74737.11714.92669.35567.20
470.72433.91
500
1000
1500
2000
2500
3000
3500
Wave
num
ber c
m-1
0.0 0.5 1.0 1.5 2.0
Absorbance Units
P
ag
e 1
/1
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 3/13
ATR-FTIR (free-base)
B:\B
I\3-8
LK
_bj.0
3-8
LK
por
2019.0
1.1
8.
2955.862928.512858.95
1681.51
1596.921579.70
1465.241447.32
1378.071340.58
1236.901212.631159.791132.961106.421074.081001.51975.30937.70911.62
837.84
783.16
734.18696.88
545.34500
1000
1500
2000
2500
3000
3500
Wave
num
ber c
m-1
0.0 0.5 1.0 1.5 2.0
Absorbance Units
P
ag
e 1
/1
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 4/13
NMR
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 5/13
1H NMR (overview)
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 6/13
1H NMR (characteristic parts)
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 7/13
clip-zqs-COSY
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 8/13
clip-zqs-COSY-Relay
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 9/13
zqs-TOCSY Τmix = 120 msec
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 10/13
13C NMR
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 11/13
ed-HSQC
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 12/13
HMBC
B r uk e r A V A NCE N E O 40 0 , C r yo P r o b e P r o d i g y ; s o l v e n t : D M S O -d 6
Hungarian Institute for Forensic Science Analytical data for butyl-hexedrone
17-01-2019 13/13
qTOF
B r uk e r - QT O F c om pa c t ; A g i l e n t 12 6 0 I n f i n i t y
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