5-Fluoro-PB-22The 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 C23H21FN2O2 376 117.4

N

O

O

N

F

1. GENERAL INFORMATION

IUPAC Name: quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate

CAS#: 1400742-41-7

Synonyms: 5F-PB-22

Source: DEA Reference Material Collection

Appearance: White powder

UVmax(nm): Not Determined

2. CHEMICAL AND PHYSICAL DATA

2.1 CHEMICAL DATA

5-Fluoro-PB-22The 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

Method NMR D2O

Sample Preparation: Dilute analyte to ~15 mg/mL inCDCl3 containing TMS for 0 ppm reference.

Instrument: 400 MHz NMR spectrometerParameters: Spectral width: at least containing -3 ppm through 13 ppm

Pulse angle: 90o

Delay between pulses: 45 seconds

Chemical Shift (ppm)9 8 7 6 5 4 3 2

0

1

2

3

4

5

6

7

8

9

10

2222112221211

CHCl3

TMS

1H NMR: 5-Fluoro-PB-22 Lot # RM-032013-2; CDCl3; 400 MHz

Chemical Shift (ppm)8.5

0

2.5

5.0

7.5

2221211

CHCl3

Chemical Shift (ppm)4.50

211

Chemical Shift (ppm)2.00

222

5-Fluoro-PB-22The 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: 12/16/2013

m/z35030025020015010050

[x 1

05 ]In

tens

ity

0.5

1.0

1.5

2.0

2.5

3.0

4147 62 63

75 7689

102

116

129

144

159

160

176

183

196 21

2

232

255

258

272

283

287

302

341

357 37

6

EI+

EI Mass Spectrum: 5-Fluoro-PB-22 Lot # RM-032013-2

3.2 Gas Chromatography/Mass Spectrometry

Sample Preparation: Dilute analyte ~1 mg/mL in chloroform.

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: 280oCMS Source: 230oCMS 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: 100Tune file: stune.uAcquisition mode: scan

Retention Time: 23.606 min

5-Fluoro-PB-22The 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

430544

567613

721

752769787

812849

904939

962987

1057108210931159

11941223

1311

13791466

15291593

1711

28542941

3122

Wavenumber (cm-1)1700 1600 1500 1400 1300 1200 1100 1000 900 800 700

%Tr

ansm

ittan

ce

56

64

72

430459544

567588

613631

752787812

962987

1057108210931159

11941223

131113621379

1400

14661487

1529

1593

1711

FTIR ATR (Diamond, 3 Bounce): 5-Fluoro-PB-22 Lot RM-032013-2

5-Fluoro-PB-22The 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/1233

http://en.wikipedia.org/wiki/5F-PB-22

4. ADDITIONAL RESOURCES

Forendex

Wikipedia