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3,4-Methylenedioxy- -Pyrrolidinohexanophenone

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3,4-Methylenedioxy- -Pyrrolidinohexanophenone 3,4-Methylenedioxy--Pyrrolidinohexanophenone The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material. O N O O 3CH 1. GENERAL INFORMATION IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)hexan-1-one CAS#: 24622-61-5 Synonyms: 3,4-MD--PHP; 3,4-MDPHP; 3,4-Methylenedioxy--PHP Source: DEA Reference Material Collection Appearance: Tan powder UVmax(nm): Not determined 2. CHEMICAL AND PHYSICAL DATA 2.1 CHEMICAL DATA Form Chemical Formula Molecular Weight Melting Point (oC) Base C17H23NO3 289.37 Not Determined HCl C17H23NO3 HCl 325.83 Not Determined Latest Revision: 9/4/2019 SWGDRUG.org/monographs.htm Page 1 of 5 3,4-Methylenedioxy--Pyrrolidinohexanophenone The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material. 3. QUALITATIVE DATA 3.1 NUCLEAR MAGNETIC RESONANCE Sample Preparation: Dilute analyte to ~17 mg/mL in methanol-d4 containing TMS for 0 ppm reference and 1,4-BTMSB-d4 as quantitative internal standard. Instrument: 400 MHz NMR spectrometer Parameters: Spectral width: at least containing -3 ppm through 13 ppm Pulse angle: 90o Delay between pulses: 45 seconds 1 HNMR: 3,4-Methylenedioxy--Pyrrolidinohexanophenone HCl; Lot# 0464802-38; methanol-d4; 400MHz BTMSB methanol-d4 TMS 111 2 1 112 6 34 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 CD3OD 1 1 1 2 1 2 1 1 6 4 3 7.76 7.52 7.025 6.13 5.250 3.70 3.65 3.60 3.350 3.050 2.2 2.1 2.0 1.3 1.2 1.1 0.850 Latest Revision: 9/4/2019 SWGDRUG.org/monographs.htm Page 2 of 5 3,4-Methylenedioxy--Pyrrolidinohexanophenone The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material. 3.2 GAS CHROMATOGRAPHY/MASS SPECTROMETRY Sample Preparation: Dilute analyte ~4.7 mg/mL in MeOH Instrument: Agilent gas chromatograph operated in split mode with MS detector Column: HP-5 MS (or equivalent); 30m x 0.25 mm x 0.25 m Carrier Gas: Helium at 1.5 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 280oC at 12 oC/min 3) Hold final temperature for 9.0 min Injection Parameters: Split Ratio = 25:1, 1 L injected MS Parameters: Mass scan range: 30-550 amu Threshold: 250 Tune file: stune.u Acquisition mode: scan Retention Time: 13.21 min EI Mass Spectrum: 3,4-Methylenedioxy--Pyrrolidinohexanophenone HCl; Lot# 0464802-38 ] 140140 6 140 [x 10 [x Intensity 4 141141 2 4242 6969 9797 6565 110110 4141 55 8484 9696 121121 149 232232 288288 40 60 80 100 120 140 160 180 200 220 240 260 280 m/z ] 140140 141141 5 121121 140140 141141 6565 8484 9696 [x 10 [x 6969 9797 Intensity 4242 4141 5555 3 110110 6363 110110 9898 138138 2 5454 7070 3939 4343 39 174174 175175 232232 289289 1 5353 232232 289 3030 164164 177177 288288 4444 164 177177 203203 204204 230230 260260 288288 160160 190190 202202 214214 233233 258258 287287 40 60 80 100 120 140 160 180 200 220 240 260 280 m/z Latest Revision: 9/4/2019 SWGDRUG.org/monographs.htm Page 3 of 5 924 214 924 865 874 924 924 924 214 214 214 515 924 924 924 937 Page 4 5 of 865 865 865 874 874865 874 924 924508 924 924 924 214 214875 214 214 214 515 515924 515 924 924 924 924 Wavenumber (cm-1) Wavenumber Wavenumber (cm-1) Wavenumber 826 937 937865 937 865829 865 865 865 865 865 865 865 865 874 874865 874 865874 865874 508 508 508 176 875 875 875 2301 1000 515517 515 515 515 515 937 937 9375011829 937 829 937 829 826727 826 826 700 937 865 865 865 865 865 508 508 508 508 508 176 176875 176 875 875 875 875 2521 517 517 517 829 8292301 829 2301 829 829 2301 826 826 826508 826 826 829 829 829 829 829 727 727 727 800 65315011 5011 5011 937638 937 937 176 176 176 176 176 6341 517268 517 517 517 517 0941 278 2521 2521 2521 727988 727508 727 508 727 508 727 1500 2301 2301 2301 2301 2301937638 937 638 937 638 937 937 900 829 8061 65315011 6531 5011 6531 5011 5011 5011 268 268 268 459 278 278 278 38616341 6341 6341 988 988508 988 508 508 508 508 299 508 508 508 508 508 0941 0941 0941 2521 2521 2521 2521638 2521 638 638 638 638 829 829 829 1000 268 268 268 268 2682301 8061 8061 8061 459 459278 459 278 278 278 278 8061 80616531 8061 6531 6531 6531 6531 988 988 988 988 988 299 299 299 38616341 3861 6341 3861 6341 6341 6341 2801299 299 299 5011829 829 829 829 829 0941 0941 0941 0941 0941 1100 2000 459 459 459 459 459 8311 2301 2301 2301 8061 8061 8061 8061 8061 299 299 299 299 299 -Pyrrolidinohexanophenone HCl; Lot# 0464802-38 HCl; -Pyrrolidinohexanophenone 3861 3861 3861 3861 3861 2801 2801 2801 5121 5011 5011 5011 1200 8311 8311 8311 2521 -Pyrrolidinohexanophenone 7721 2301 2301 2301 2301 2301 6742 2031 2801 2801 2801 2801 2801 1300 5252 5121 5121 5121 -1 51210431 51215011 5121 5011 5011 5011 5011 2500 6531 9652 8311 8311 8311 8311 83112521 2521 2521 9952 38317721 7721 7721 6742 6742 6742 20314141 2031 2031 1400 6341 40825252 5252 5252 51210431 5121 0431 5121 0431 5121 5121 9652 9652 9652 1741 6531 6531 6531 96829652 9652 9652 0941 2521 2521 2521 2521 2521 9952 9952 9952 38314051 3831 3831 9952 9952 9952 7721 7721 7721 7721 7721 SWGDRUG.org/monographs.htm 4192 1500 4141 4141 4141 67420592 6742 6742 6742 6742 20314141 2031 4141 2031 4141 2031 2031 5252 5252 5252 5252 5252 6341 6341 6341 40825252 4082 5252 4082 5252 5252 5252 3000 0431 0431 0431 0431 0431 3903 9652 9652 9652 9652 9652 1741 17416531 1741 6531 6531 6531 6531 96829652 9682 9652 9682 9652 9652 9652 8061 0941 0941 0941 1600 FTIR with diamond ATR attachment (1 bounce) attachment ATR diamond FTIR with 32 scans: of Number 32 scans: background of Number 4 cm Resolution: 1 gain: Sample Aperture: 150 3831 3831 3831 3831 3831 99524192 9952 4192 9952 4192 9952 9952 4051 4051 4051 4141 4141 4141 4141 4141 0592 0592 0592 2661 6341 6341 6341 6341 6341 4082 4082 4082 4082 4082 3861 3,4-Methylenedioxy- 3903 3903 3903 1741 1741 1741 1741 1741 3903 3903 3903 1700 9682 9682 9682 9682 9682 8061 80610941 8061 0941 0941 0941 0941 4192 4192 4192 4192 4192 4051 4051 4051 4051 4051 0592 0592 0592 0592 0592 2661 2661 2661 3500 3861 3861 3861 generated this monograph using structurally confirmed material. this using monograph reference structurally generated 3903 3903 3903 3903 3903 1800 8061 8061 8061 8061 8061 The Drug The EnforcementDrug Administration's Special Testing Laboratory and Research 2661 2661 2661 2661 2661 3861 3861 3861 38611900 3861 cenatstmniarT% cenatstmniarT% 32 24 56 48 40 72 64 24 56 48 40 32 72 64 Latest Revision: 9/4/2019 Latest Revision: Instrument: Instrument: Scan Parameters: 1 Bounce): 3,4-Methylenedioxy- (Diamond FTIR ATR 3.3 INFRARED SPECTROSCOPY (FTIR) SPECTROSCOPY 3.3 INFRARED 3,4-Methylenedioxy--Pyrrolidinohexanophenone The Drug Enforcement Administration's Special Testing and Research Laboratory generated this monograph using structurally confirmed reference material. 4. ADDITIONAL RESOURCES Kaizaki-Mitsumoto, A.; Noguchi, N.; Yamaguchi, S.; et. al. Three 25-NBOMe-type drugs, three other phenethylamine-type drugs (25I-NBMD, RH34, and escaline), eight cathinone derivatives, and a phencyclidine analog MMXE, newly identified in ingredients of drug products before they were sold on the drug market. Forensic Toxicology. DOI 10.1007/s11419-015-0293-6. Latest Revision: 9/4/2019 SWGDRUG.org/monographs.htm Page 5 of 5.
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