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http://forendex.southernforensic.org/index.php/detail/index/1233

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

1. GENERAL INFORMATION

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

CFR: Not Scheduled (5/2013)

CAS#: 1400742-41-7

Synonyms: 5F-PB-22

Source: DEA Reference Material Collection

Appearance: White powder

Kovat's Index: Pending

UVmax(nm): Not Determined

2. CHEMICAL AND PHYSICAL DATA

2.1 CHEMICAL DATA

3. ADDITIONAL RESOURCES

Forendex

Wikipedia

5-Fluoro-PB-22

Form Chemical Formula Molecular Weight Melting Point (oC)

Base C23H21FN2O2 376 117.4

Latest Revision: May 3, 2013

N

O

O

N

F

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4. QUALITATIVE DATA

4.1 NUCLEAR MAGNETIC RESONANCE

Method NMR D2O

Sample Preparation: Dilute analyte to ~15 mg/mL inCDCl3containing 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

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

2.5

5.0

7.5

2221211

CHCl3


211


222

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m/z35030025020015010050

[x

10

5]

ntensit

0.5

1.0

1.5

2.0

2.5

3.0

376

357

341

302

287

283

272

258

255

232

212

196

183

176

160

159

14

4

129

116

102

89

76

756

3

62

47

41

EI+

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

4.2 Gas Chromatography/Mass Spectrometry

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

Instrument: Agilent gas chromatograph operated in split mode with MS detector

Column: DB-1 MS (or equivalent); 30m x 0.25 mm x 0.25mCarrier Gas: Helium at 1 mL/min

Temperatures: 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 min

Injection Parameters: Split Ratio = 20:1, 1 L injected

MS Parameters: Mass scan range: 30-550 amu Threshold: 100 Tune file: stune.u Acquisition mode: scan

Retention Time: 23.606 min

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4.3 INFRARED SPECTROSCOPY (FTIR)

Insrument: FTIR with diamond ATR attachment (3 bounce)

Scan Parameters: Number of scans: 32Number of background scans: 32

Resolution: 4 cm-1

Sample gain: 8Aperture: 150

Wavenumber (cm-13500 3000 2500 2000 1500

%

Transmittance

56

64

72

3

122

2941

2

854

1711

1593

1529

1466

1379

1311

1223

1194 1159

1093

1082

1057

987

962

939

904

849

812

787

769

752

721

613

567

544

430

Wavenumber (cm-11700 1600 1500 1400 1300 1200 1100 1000 900 800 700

%Transmittance

56

64

72

1711

1593

1529

1487

1466

1400

1379

1362

1311

1223

1194 1159

1093

1082

1057

987

962

812

787

752

631

613

588

567

544

459

430

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

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