PX-1The Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 11/22/2016 Page 1 of 5SWGDRUG.org/monographs.htm

1. GENERAL INFORMATION

IUPAC Name:

CAS#:

Synonyms:

Source:

Appearance:

UVmax(nm):

N-alpha-[1-(5-fluoropentyl)-1H-indole-3-carbonyl]phenylalaninamide

NA

5-Fluoro-APP-PICA, SRF-30

DEA Reference Material Collection

White powder

Not determined

2. CHEMICAL AND PHYSICAL DATA

2.1 CHEMICAL DATA

Form Chemical Formula Molecular Weight Melting Point (oC)

Base C23H26FN3O2 395 157.4

N

F

O

NH

O

NH2

PX-1The Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 11/22/2016 Page 2 of 5SWGDRUG.org/monographs.htm

3. QUALITATIVE DATA

3.1 NUCLEAR MAGNETIC RESONANCE

Sample Preparation: Dilute analyte to ~5 mg/mL in DMSO-d6 containing TMS for 0 ppm reference and maleic acid 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: PX-1; Lot# 0469661-1; DMSO-d6; 400MHz

8.0 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

2221121113222111

8.125

1

8.025

1

7.850

1

7.500

2

7.325

2

7.250

2

7.15

3

4.675

1

4.475

1

4.350

1

4.200

2

3.100

1

2.975

1

1.8 1.7 1.6

22

1.350

2

maleic acid DMSO

TMS

PX-1The Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 11/22/2016 Page 3 of 5SWGDRUG.org/monographs.htm

3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY

Sample Preparation: Dilute analyte ~4 mg/mL in MeOH

Instrument: Agilent gas chromatograph operated in split mode with MS detectorColumn: DB-5 MS (or equivalent); 15m x 0.25 mm x 0.25 µmCarrier Gas: Helium at 1.5 mL/minTemperatures: Injector: 280oC MSD transfer line: 280oC

MS Source: 250oC MS Quad: 150oCOven program:

1) 100oC initial temperature for 1.0 min2) Ramp to 280oC at 12 oC/min3) Hold final temperature for 15.0 min

Injection Parameters: Split Ratio = 25:1, 1 µL injectedMS Parameters: Mass scan range: 30-550 amu Threshold: 150

Tune file: stune.u Acquisition mode: scanRetention Time: 20.54 min

EI Mass Spectrum: PX-1; Lot# 0469661-1

m/z35030025020015010050

[x 1

05 ]In

tens

ity

0.5

1.0

474747474747474747474747474747474747474747476565656565656565656565656565656565656565656569696969696969696969696969696969696969696969

77777777777777777777777777777777777777777777 91919191919191919191919191919191919191919191 116116116116116116116116116116116116116116116116116116116116116116130130130130130130130130130130130130130130130130130130130130130130

144144144144144144144144144144144144144144144144144144144144144144

155155155155155155155155155155155155155155155155155155155155155155170170170170170170170170170170170170170170170170170170170170170170

173173173173173173173173173173173173173173173173173173173173173173184184184184184184184184184184184184184184184184184184184184184184

212212212212212212212212212212212212212212212212212212212212212212

232232232232232232232232232232232232232232232232232232232232232232

248248248248248248248248248248248248248248248248248248248248248248

287287287287287287287287287287287287287287287287287287287287287287 351351351351351351351351351351351351351351351351351351351351351351 378378378378378378378378378378378378378378378378378378378378378378 395395395395395395395395395395395395395395395395395395395395395395

m/z35030025020015010050

[x 1

04 ]In

tens

ity

0.5

1.0

1.5 41414141414141414141414141414141414141414141

434343434343434343434343434343434343434343436565656565656565656565656565656565656565656569696969696969696969696969696969696969696969

77777777777777777777777777777777777777777777 89898989898989898989898989898989898989898989

91919191919191919191919191919191919191919191

115115115115115115115115115115115115115115115115115115115115115115

116116116116116116116116116116116116116116116116116116116116116116

129129129129129129129129129129129129129129129129129129129129129129

144144144144144144144144144144144144144144144144144144144144144144

155155155155155155155155155155155155155155155155155155155155155155170170170170170170170170170170170170170170170170170170170170170170

173173173173173173173173173173173173173173173173173173173173173173

183183183183183183183183183183183183183183183183183183183183183183184184184184184184184184184184184184184184184184184184184184184184

212212212212212212212212212212212212212212212212212212212212212212

212212212212212212212212212212212212212212212212212212212212212212

232232232232232232232232232232232232232232232232232232232232232232 248248248248248248248248248248248248248248248248248248248248248248

249249249249249249249249249249249249249249249249249249249249249249

267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267267

287287287287287287287287287287287287287287287287287287287287287287

287287287287287287287287287287287287287287287287287287287287287287

320320320320320320320320320320320320320320320320320320320320320320 350350350350350350350350350350350350350350350350350350350350350350351351351351351351351351351351351351351351351351351351351351351351

357357357357357357357357357357357357357357357357357357357357357357

358358358358358358358358358358358358358358358358358358358358358358377377377377377377377377377377377377377377377377377377377377377377378378378378378378378378378378378378378378378378378378378378378378

395395395395395395395395395395395395395395395395395395395395395395

PX-1The Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Page 4 of 5Latest Revision: 11/22/2016 SWGDRUG.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): PX-1; Lot# 0469661-1

Wavenumber (cm-1)3500 3000 2500 2000 1500 1000

%Tr

ansm

ittan

ce

60

65

70

75

80

85

426426426426426426426426426426426426426426426426426426426426426426

467467467467467467467467467467467467467467467467467467467467467467

540540540540540540540540540540540540540540540540540540540540540540

565565565565565565565565565565565565565565565565565565565565565565

661661661661661661661661661661661661661661661661661661661661661661700700700700700700700700700700700700700700700700700700700700700700

742742742742742742742742742742742742742742742742742742742742742742

766766766766766766766766766766766766766766766766766766766766766766

814814814814814814814814814814814814814814814814814814814814814814

931931931931931931931931931931931931931931931931931931931931931931

1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038

1122112211221122112211221122112211221122112211221122112211221122112211221122112211221122

11731173117311731173117311731173117311731173117311731173117311731173117311731173117311731209

1209120912091209120912091209120912091209120912091209120912091209120912091209120912091271

1271127112711271127112711271127112711271127112711271127112711271127112711271127112711394

1394139413941394139413941394139413941394139413941394139413941394139413941394139413941464

146414641464146414641464146414641464146414641464146414641464146414641464146414641464

1516151615161516151615161516151615161516151615161516151615161516151615161516151615161516

1533153315331533153315331533153315331533153315331533153315331533153315331533153315331533

1622162216221622162216221622162216221622162216221622162216221622162216221622162216221622

1651165116511651165116511651165116511651165116511651165116511651165116511651165116511651

290829082908290829082908290829082908290829082908290829082908290829082908290829082908290829412941294129412941294129412941294129412941294129412941294129412941294129412941294129413194

319431943194319431943194319431943194319431943194319431943194319431943194319431943194

3296329632963296329632963296329632963296329632963296329632963296329632963296329632963296

3363336333633363336333633363336333633363336333633363336333633363336333633363336333633363

Wavenumber (cm-1)1760 1680 1600 1520 1440 1360 1280 1200 1120 1040 960 880 800 720 640

%Tr

ansm

ittan

ce

60

65

70

75

80

85

426426426426426426426426426426426426426426426426426426426426426426

467467467467467467467467467467467467467467467467467467467467467467

503503503503503503503503503503503503503503503503503503503503503503

540540540540540540540540540540540540540540540540540540540540540540

565565565565565565565565565565565565565565565565565565565565565565

604604604604604604604604604604604604604604604604604604604604604604

661661661661661661661661661661661661661661661661661661661661661661700700700700700700700700700700700700700700700700700700700700700700

742742742742742742742742742742742742742742742742742742742742742742

766766766766766766766766766766766766766766766766766766766766766766

814814814814814814814814814814814814814814814814814814814814814814

827827827827827827827827827827827827827827827827827827827827827827

876876876876876876876876876876876876876876876876876876876876876876931

931931931931931931931931931931931931931931931931931931931931931

1012101210121012101210121012101210121012101210121012101210121012101210121012101210121012

1038103810381038103810381038103810381038103810381038103810381038103810381038103810381038

1063106310631063106310631063106310631063106310631063106310631063106310631063106310631063

1122112211221122112211221122112211221122112211221122112211221122112211221122112211221122

11551155115511551155115511551155115511551155115511551155115511551155115511551155115511551173

1173117311731173117311731173117311731173117311731173117311731173117311731173117311731209

120912091209120912091209120912091209120912091209120912091209120912091209120912091209

12361236123612361236123612361236123612361236123612361236123612361236123612361236123612361252

1252125212521252125212521252125212521252125212521252125212521252125212521252125212521271127112711271127112711271127112711271127112711271127112711271127112711271127112711271

130613061306130613061306130613061306130613061306130613061306130613061306130613061306130613361336133613361336133613361336133613361336133613361336133613361336133613361336133613361358135813581358135813581358135813581358135813581358135813581358135813581358135813581358

1394139413941394139413941394139413941394139413941394139413941394139413941394139413941394

1435143514351435143514351435143514351435143514351435143514351435143514351435143514351435

1464146414641464146414641464146414641464146414641464146414641464146414641464146414641464

1516151615161516151615161516151615161516151615161516151615161516151615161516151615161516

1533153315331533153315331533153315331533153315331533153315331533153315331533153315331533

1572157215721572157215721572157215721572157215721572157215721572157215721572157215721572

1622162216221622162216221622162216221622162216221622162216221622162216221622162216221622

1651165116511651165116511651165116511651165116511651165116511651165116511651165116511651

PX-1The Drug Enforcement Administration's Special Testing and Research Laboratory

generated this monograph using structurally confirmed reference material.

Latest Revision: 11/22/2016 Page 5 of 5SWGDRUG.org/monographs.htm

https://en.wikipedia.org/wiki/PX-1

http://forendex.southernforensic.org/index.php/detail/index/1293

4. ADDITIONAL RESOURCES

Wikipedia

Forendex