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