analysis of designer stimulants by gc/ms - agilent · analysis of designer stimulants ... by fran...
TRANSCRIPT
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Application Compendium
ANALYSIS OF DESIGNER STIMULANTS BY GC/MS
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Table of Contents
Introduction .........................................................................................................................4Sample Preparation/Extraction ...........................................................................................5Gas Chromatograph and Mass Spectrometer Conditions ..................................................62,5-dimethoxy-4-bromoamphetamine ...............................................................................72,5-dimethoxy-4-chloroamphetamine ................................................................................82,5-dimethoxy-4-ethylphenethylamine ...............................................................................92,5-dimethoxy-4-ethylthiophenethylamine .......................................................................102,5-dimethoxy-4-iodophenethylamine .............................................................................112,5-dimethoxy-4-methylamphetamine .............................................................................122,5-dimethoxy-4-propylthiophenethylamine ....................................................................133-trifluoromethylphenylpiperazine ....................................................................................143,4-dimethylmethcathinone ..............................................................................................153,4-methylenedioxyamphetamine ....................................................................................163,4-methylenedioxymethamphetamine ............................................................................173,4-methylenedioxymethcathinone ..................................................................................184-bromo-2,5-dimethoxyphenethylamine ..........................................................................194-fluoromethcathinone .....................................................................................................204-methoxymethcathinone .................................................................................................214-methyl-N-ethylcathinone ...............................................................................................224-methylmethcathinone ....................................................................................................235-methoxy-dimethyltryptamine .........................................................................................24Benzodioxyolybutanamine ................................................................................................25Benzylpiperazine ...............................................................................................................26Butylone ............................................................................................................................27Ethylone .............................................................................................................................28Methcathinone ..................................................................................................................29Methylbenzodioxolylbutanamine ......................................................................................30Methylenedioxyethylamphetamine ..................................................................................31Methylenedioxypyrovalerone ...........................................................................................32N,N-diallyl-5-methoxytryptamine .....................................................................................33Naphyrone ........................................................................................................................34Pyrovalerone ......................................................................................................................35Bath Salts GC Analysis ................................................................................................36-38
4
Analysis of Designer Stimulants by GC/MSApplication Compendium
IntroductionBy Fran Diamond, Chemistry Technical Leader, NMS Labs
A new wave of drug compounds are chemical variations of older traditional stimulant drugs. Popularly known and labeled as “bath salts,” these compounds are synthetic derivatives of psychedelic chemicals known as cathinones, tryptamines, phenethylamines and piperazines. They are chemically altered so that they are not technically illegal. These new chemicals vary by slight changes to the chemical structure by placement of alkyl side-chains, replacement of methyl with ethyl groups, etc. They are packaged and sold under names such as “Ivory wave” ,“Vanilla sky”, and “Tranquility”, to name a few, and under the guise of “bath salts” or “plant food” and more recently “party powders”. These products are legal. These are dangerous compounds. They have not been tested in humans.
Numerous states have enacted legislation banning the use of some of these drugs. The Drug Enforcement Administration (DEA) recently used its emergency authority to ban chemicals used in “bath salts”, calling the chemicals an “imminent hazard” to the public; but this only addressed three of the more prevalent chemicals. There are many more of these substances and even when controlled, newer variations are readily infused. This phenomenon has given law enforcement and testing laboratories a series of challenges to overcome in order to provide testing of these new materials. As with the synthetic cannabinoids, which emerged recently, these newer variations are being manufactured and distributed worldwide.
Few legitimate suppliers of reference materials have been able to keep up with numerous analogous and homologous materials that are used. There are endless possible chemical variations. To compound the problem, there is abundant information on the internet for synthesizing these compounds.
Analytical laboratories have had a difficult time obtaining pure reference material to use for positive identification. As soon as legislation is passed banning their use, different drugs show up in the next wave. The number of variations is constantly expanding. These materials are also structurally similar in terms of chromatographic retention time and mass spectral appearance. There are many isomeric possibilities that require the analysis be capable of measuring slight variation in data. This can be chromatographic retention or slight differences in mass spectral fragmentation. Data analysis needs to be able to identify the subtle differences in these species and be able to find these substances in complex mixtures.
5
ExtractionThese compounds are generally basic amine compounds and can be easily extracted into organic solvent under basic conditions. Since it is not uncommon to find multiple drugs of various chemical properties, we use an acid/base combined extraction. In this procedure, we acidify an aliquot of sample (approximately 25 mg of material) by adding 1 mL of de-ionized water followed by the addition of internal standard and 3 drops of 10% HCl. We next add 1 mL of extraction solvent (95% methylene chloride/5% isopropanol v/v) and mix briefly. We centrifuge the sample and remove the bottom solvent layer and keep. To the remaining aqueous mixture, we add 2 drops of concentrated ammonium hydroxide solution and add 1 mL of the above mentioned mixed solvent layer. Tubes are again mixed and centrifuged, and the lower solvent layer is again removed and combined with the initial solvent. This combined extract is then mixed briefly and transferred to an autosampler vial and capped. It is now ready for instrumental analysis.
Sample Preparation
6
Gas Chromatograph and Mass Spectrometer ConditionsGCAgilent technologies 6890 with fast oven, Autoinjector and tray
Inlet EPC Split/splitlessMode Constant pressureInjection type: SplitlessInjection volume (uL): 1.0Inlet temperature (°C): 265Pressure nominal (psig): 21.1Purge flow (ml/min.): 50Purge time (min.): 0.30Gas type: Helium
OvenVoltage (VAC): 240Initial Oven Temp. (°C): 50Initial oven hold (min.): 0Ramp rate (°C/min.): 30Final Temp. (°C): 340Final hold (min.): 0.5Total Run Time (min.): 10.17Equilibration time (min.): 0.1
ColumnType: DB-1Agilent part number: 128-1012Length (m): 12Diameter (mm): 0.200Film Thickness (um): 0.33Nominal Initial Flow (mL/min): 2.6
MSDAgilent Technologies 5973 networkVacuum pump TurboTune File Atune.UMode scanSolvent delay (min.) 1.5EM voltage Atune VoltageLow mass (amu) 40High mass (amu) 550Threshold 250Sampling 1Quad temp (°C) 150Source temp (°C) 230Transfer line temp (°C) 300
7
2,5-Dimethoxy-4-bromoamphetamine
Mass Spectrum:
Molecular Structure:
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 2800
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A ecnadnub44
230
771059153 63 215121 201143149 186171164136 157 179 273242129 258192
Chemical name: 1-(4-Bromo-2,5-dimethoxyphenyl)-2-aminopropaneAbbreviation: DOBMolecular formula: C11H16BrNO2
Molecular mass: 274.15Major GC/MS ions: 44, 230, 232, 77,105Ions used for analysis: Target: 44
Qualifier-1: 230Qualifier-2: 232
Retention time: 5.21 minutesLOD: 20 mcg/g
8
2,5-Dimethoxy-4-chloroamphetamine
Mass Spectrum:
Molecular Structure:Chemical name: 1-(4-chloro-2,5-dimethoxy-phenyl)propan-2-amineAbbreviation: DOCMolecular formula: C11H16ClNO2
Molecular mass: 229.70Major GC/MS ions: 44, 186, 188, 77, 171Ions used for analysis: Target: 44
Qualifier-1: 186Qualifier-2: 188
Retention time: 4.90 minutesLOD: 20 mcg/g
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 225 230 2350
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A ecnadnub44
186
7717199 155916351 105 142112 127121 147 162 198 22985 134 21417857 72
9
2,5-Dimethoxy-4-ethylphenethylamine
Mass Spectrum:
Molecular Structure:
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A ecnadnub180
165
91
209
77149
117 1341056551 1901224157 82 144128 1609671 175110
Chemical name: 1-(2,5-Dimethoxy-4-ethylphenyl)-2-aminoethaneAbbreviation: 2C-EMolecular formula: C12H19NO2
Molecular mass: 209.29Major GC/MS ions: 180, 165, 91, 179, 209Ions used for analysis: Target: 180
Qualifier-1: 165Qualifier-2: 209
Retention time: 4.64 minutesLOD: 20 mcg/g
10
2,5-dimethoxy-4-ethylthiophenethylamine
Mass Spectrum:
Molecular Structure:Chemical name: 2-[4-(Ethylthio)-2,5-dimethoxyphenyl]ethanamineAbbreviation: 2C-T-2Molecular formula: C12H19NO2SMolecular mass: 241.35Major GC/MS ions: 212, 211, 183, 241, 153Ions used for analysis: Target: 212
Qualifier-1: 183Qualifier-2: 241
Retention time: 5.63 minutesLOD: 20 mcg/g
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 225 230 235 240 245 250 2550
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A ecnadnub212
183
241
153 197
91 13812177 109 1676559 97855345 13271 147103 224115 161 177 191 249234
11
2,5-dimethoxy-4-iodophenethylamine
Mass Spectrum:
Molecular Structure:
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 280 290 300 3100
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Abundanceecnadnub278
263
30777
9124710553 63 121 136 180 232151 19116443 219128 205 291
Chemical name: 2,5-dimethoxy-4-iodophenethylamineAbbreviation: 2C-IMolecular formula: C10H14INO2
Molecular mass: 307.13Major GC/MS ions: 278, 263.0 307, 77, 279Ions used for analysis: Target: 278
Qualifier-1: 263Qualifier-2: 307
Retention time: 5.53 minutesLOD: 20 mcg/g
12
2,5-dimethoxy-4-methylamphetamine
Mass Spectrum:
Molecular Structure:Chemical name: 1-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropaneAbbreviation: DOM, STPMolecular formula: C12H19NO2
Molecular mass: 209.29Major GC/MS ions: 166, 44, 151, 91, 167Ions used for analysis: Target: 166
Qualifier-1: 44Qualifier-2: 151
Retention time: 4.45 minutesLOD: 20 mcg/g
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 2150
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A ecnadnub16644
151
91
77135
65 105 12351 209161117 17614697 1948257 130110
13
2,5-Dimethoxy-4-propylthiophenethylamine
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 225 230 235 240 245 250 255 260 2650
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A ecnadnub226
183
255153
169
91 138121 21141 77 11097 1956553 8571 1471045947 163132 238177
Chemical name: 2-[2,5-Dimethoxy-4-(propylthio)phenyl]ethanamineAbbreviation: 2C-T-7Molecular formula: C13H21NO2SMolecular mass: 255.38Major GC/MS ions: 226, 225, 183, 255, 153Ions used for analysis: Target: 226
Qualifier-1: 183Qualifier-2: 255
Retention time: 5.91 minutesLOD: 20 mcg/g
14
3-trifluoromethylphenylpiperazine
Mass Spectrum:
Molecular Structure:Chemical name: 1-[3-(trifluoromethyl)phenyl]piperazineAbbreviation: TFMPPMolecular formula: C11H13F3N2
Molecular mass: 230.23Major GC/MS ions: 188, 230, 145, 172, 189Ions used for analysis: Target: 188
Qualifier-1: 230Qualifier-2: 145
Retention time: 4.04 minutesLOD: 20 mcg/g
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 225 230 235 2400
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A ecnadnub188
230
145172
56
2111599542 75 12550 119105 2006963 83 16613089 180113 139 152
15
3,4-dimethylmethcathinone
Mass Spectrum:
Molecular Structure:
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A ecnadnub58
77105 13342 51 63 91 119 17616114812886 19173 98 143 65131186 1871398146
Chemical name: 1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-oneAbbreviation: 3,4-DMMCMolecular formula: C12H17NO
Molecular mass: 191.27Major GC/MS ions: 58, 77, 79, 105, 133Ions used for analysis: Target: 58
Qualifier-1: 105Qualifier-2: 133
Retention time: 4.29 minutesLOD: 20 mcg/g
16
3,4-methylenedioxyamphetamine
Mass Spectrum:
Molecular Structure:Chemical name: (R) 1-(benzo[1,3]dioxol-5-yl)propan-2-amineAbbreviation: MDAMolecular formula: C10H13NO2
Molecular mass: 179.22Major GC/MS ions: 44, 136, 135, 77, 51Ions used for analysis: Target: 44
Qualifier-1: 136Qualifier-2: 77
Retention time: 3.83 minutesLOD: 20 mcg/g
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 1850
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Abundance44
136
7751
10563 81 17956 89 16467 131121 1481179373
17
3,4-methylenedioxymethamphetamine
Mass Spectrum:
Molecular Structure:
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A ecnadnub58
77 1355142 10563 88 178120 148 1921639470
Chemical name: (RS)-1-(benzo[d][1,3]dioxol-5-yl)-N-methylpropan-2-amineAbbreviation: MDMAMolecular formula: C11H15NO2
Molecular mass: 193.25Major GC/MS ions: 58, 77, 135, 51, 56Ions used for analysis: Target: 58
Qualifier-1: 135Qualifier-2: 77
Retention time: 4.08 minutesLOD: 20 mcg/g
18
3,4-methylenedioxymethcathinone
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 2150
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A ecnadnub58
65149121
42 9153 74 13579 162 176 20719295 102
Chemical name: (±)-2-methylamino-1-(3,4-methylenedioxyphenyl)propan-1-oneAbbreviation: Methylone, bk-MDMAMolecular formula: C11H13NO3
Molecular mass: 207.23Major GC/MS ions: 58, 65, 63, 149, 121Ions used for analysis: Target: 58
Qualifier-1: 121Qualifier-2: 149
Retention time: 4.76 minutesLOD: 20 mcg/g
19
4-bromo-2,5-dimethoxyphenethylamine
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 1001051101151201251301351401451501551601651701751801851901952002052102152202252302352402452502552602652700
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Abundance230
77 215
10591 26153 20163
121143 171 186150136 157 24243 164 18085 12969 11598 221 942702
Chemical name: 2-(4-bromo-2,5-dimethoxyphenyl)ethanamineAbbreviation: 2C-BMolecular formula: C10H14BrNO2
Molecular mass: 260.13Major GC/MS ions: 230, 232, 215, 217, 77Ions used for analysis: Target: 230
Qualifier-1: 259Qualifier-2: 77
Retention time: 5.12 minutesLOD: 20 mcg/g
20
4-fluoromethcathinone
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 1850
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A ecnadnub58
95
75
12342
50 69 109 15163 16654 103 13383 138 18087
Chemical name: (RS)-1-(4-fluorophenyl)-2-methylaminopropan-1-oneAbbreviation: Flephedrone, 4-FMCMolecular formula: C10H12FNO
Molecular mass: 181.206Major GC/MS ions: 58, 95, 75, 56, 123Ions used for analysis: Target: 58
Qualifier-1: 95Qualifier-2: 123
Retention time: 3.12 minutesLOD: 20 mcg/g
21
4-Methoxymethcathinone
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 2000
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A ecnadnub58
77 92 1356442
10750 121 178163150 193117
Chemical name: RS)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-oneAbbreviation: MethedroneMolecular formula: C11H15NO2
Molecular mass: 193.242Major GC/MS ions: 58, 77, 92, 135, 64Ions used for analysis: Target: 58
Qualifier-1: 92Qualifier-2: 135
Retention time: 4.43 minutesLOD: 20 mcg/g
22
4-methyl-N-ethylcathinone
Mass Spectrum:
Molecular Structure:
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A ecnadnub72
44
9165
11956
51 10577 146133 17686 061821 191
Chemical name: (RS)-2-ethylamino-1-(4-methylphenyl)propan-1-oneAbbreviation: 4-MECMolecular formula: C12H17NO
Molecular mass: 191.27Major GC/MS ions: 72, 44, 91, 65, 119Ions used for analysis: Target: 72
Qualifier-1: 44Qualifier-2: 119
Retention time: 4.01 minutesLOD: 20 mcg/g
23
4-methylmethcathinone
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 1850
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A ecnadnub58
9165
42 11951 77 105 162115 14787 133 177
Chemical name: (RS)-2-methylamino-1-(4-methylphenyl)propan-1-oneAbbreviation: Mephedrone, 4-MMCMolecular formula: C11H15NO
Molecular mass: 177.242Major GC/MS ions: 58, 91, 65, 56, 42Ions used for analysis: Target: 58
Qualifier-1: 91Qualifier-2: 42
Retention time: 3.74 minutesLOD: 20 mcg/g
24
5-methoxy-dimethyltryptamine
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 2250
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A ecnadnub58
21816011742 145130897763 103 17451 187 201140 155
Chemical name: 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamineAbbreviation: 5-MeO-DMTMolecular formula: C13H18N2O
Molecular mass: 218.298Major GC/MS ions: 58, 218, 160, 117, 145Ions used for analysis: Target: 58
Qualifier-1: 160Qualifier-2: 218
Retention time: 5.88 minutesLOD: 20 mcg/g
25
Benzodioxyolybutanamine
Mass Spectrum:
Molecular Structure:Chemical name: 1-(1,3-benzodioxol-5-yl)butan-2-amineAbbreviation: BDBMolecular formula: C11H15NO2
Molecular mass: 193.242Major GC/MS ions: 58, 136, 135, 77, 41Ions used for analysis: Target: 58
Qualifier-1: 136Qualifier-2: 77
Retention time: 4.29 minutesLOD: 20 mcg/g
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A ecnadnub58
136
7741 51
81 106 16463 19389 121115 14713170 67149
26
Benzylpiperazine
Mass Spectrum:
Molecular Structure:
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A ecnadnub91
134
56
17665
8542 12014651 1047771 99 15913081 11661
Chemical name: 1-benzylpiperazineAbbreviation: BZPMolecular formula: C11H16N2
Molecular mass: 176.258Major GC/MS ions: 91, 134, 56, 176, 65Ions used for analysis: Target: 91
Qualifier-1: 134Qualifier-2: 176
Retention time: 3.90 minutesLOD: 20 mcg/g
27
Butylone
Mass Spectrum:
Molecular Structure:
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A ecnadnub72
655714912144
91 16251 19277 135 771501 11684 130 22114496 204 412271 187
Chemical name: 1-(1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-oneAbbreviation: bk-MBDBMolecular formula: C12H15NO3
Molecular mass: 221.2524Major GC/MS ions: 72, 65, 63, 57, 121Ions used for analysis: Target: 72
Qualifier-1: 121Qualifier-2: 57
Retention time: 5.05 minutesLOD: 20 mcg/g
28
Ethylone
Mass Spectrum:
Molecular Structure:Chemical name: (RS)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-oneAbbreviation: bk-MDEAMolecular formula: C12H15NO3
Molecular mass: 221.2524Major GC/MS ions: 72, 44, 65, 63, 149Ions used for analysis: Target: 72
Qualifier-1: 44Qualifier-2: 149
Retention time: 4.99 minutesLOD: 20 mcg/g
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A ecnadnub72
44
65149121
915613551 17877 206103 162 190 220
29
Methcathinone
Mass Spectrum:
Molecular Structure:
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A ecnadnub58
77
51
42 10586 91 14863 13312011573 162
Chemical name: ((RS)-2-(methylamino)-1-phenyl-propan-1-oneAbbreviation:Molecular formula: C10H13NOMolecular mass: 163.22Major GC/MS ions: 58, 77, 51, 56, 42Ions used for analysis: Target: 58
Qualifier-1: 77Qualifier-2: 105
Retention time: 3.19 minutesLOD: 20 mcg/g
30
Methylbenzodioxolylbutanamine
Mass Spectrum:
Molecular Structure:Chemical name: (RS)-1-(1,3-Benzodioxol-5-yl)-N-methylbutan-2-amineAbbreviation: MBDBMolecular formula: C12H17NO2
Molecular mass: 207.27Major GC/MS ions: 72, 135, 77, 57, 51Ions used for analysis: Target: 72
Qualifier-1: 135Qualifier-2: 57
Retention time: 4.47 minutesLOD: 20 mcg/g
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A ecnadnub72
13577575142 88 178
10563 120 148115 16393 206130
31
Methylenedioxyethylamphetamine
Mass Spectrum:
Molecular Structure:
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1600000
1700000
m/z-->
A ecnadnub72
44
1357751
10556 63 16391 192147121 20617651118 96
Chemical name: 1-(1,3-benzodioxol-5-yl)-N-ethyl-propan-2-amineAbbreviation: MDEAMolecular formula: C12H17NO2
Molecular mass: 207.27Major GC/MS ions: 72, 44, 135, 77, 51Ions used for analysis: Target: 72
Qualifier-1: 135Qualifier-2: 44
Retention time: 4.29 minutesLOD: 20 mcg/g
32
Methylenedioxypyrovalerone
Mass Spectrum:
Molecular Structure:Chemical name: (RS)-1-(Benzo[d][1,3]dioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-oneAbbreviation: MDPVMolecular formula: C16H21NO3
Molecular mass: 275.343Major GC/MS ions: 126, 127, 65, 149, 55Ions used for analysis: Target: 126
Qualifier-1: 65Qualifier-2: 149
Retention time: 6.34 minutesLOD: 20 mcg/g
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 2800
100000
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1000000
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m/z-->
A ecnadnub126
65 14942 55 84 96110 135 23277 119 177 204103 246 273164 216190
33
N,N-diallyl-5-methoxytryptamine
Mass Spectrum:
Molecular Structure:
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 2700
100000
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A ecnadnub110
41
160
117 1458168 130 17490 27055 103 2412299675 19918662 214154
Chemical name: N-allyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-en-1-amineAbbreviation: 5-MeO-DaltMolecular formula: C17H22N2O
Molecular mass: 270.375Major GC/MS ions: 110, 41, 160, 111, 117Ions used for analysis: Target: 110
Qualifier-1: 160Qualifier-2: 41
Retention time: 6.81 minutesLOD: 20 mcg/g
34
Naphyrone
Mass Spectrum:
Molecular Structure:Chemical name: 1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-oneAbbreviation: NRG-1Molecular formula: C19H23NOMolecular mass: 281.391Major GC/MS ions: 126, 127, 55, 42, 96Ions used for analysis: Target: 126
Qualifier-1: 127Qualifier-2: 55
Retention time: 6.92 minutesLOD: 20 mcg/g
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 270 2800
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m/z-->
A ecnadnub126
5542 9684 15569 77 110 141 238165 210181 28062 250220195
35
Pyrovalerone
Mass Spectrum:
Molecular Structure:
35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 150 155 160 165 170 175 180 185 190 195 200 205 210 215 220 225 230 235 240 245 2500
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A ecnadnub126
916542 55 11984 97
110 20277 103 18617414771 244159 612141132
Chemical name: (RS)-1-(4-methylphenyl)-2-(1-pyrrolidinyl)pentan-1-one
Abbreviation:Molecular formula: C16H23NO
Molecular mass: 245.36Major GC/MS ions: 126, 127, 91, 65, 55Ions used for analysis: Target: 126
Qualifier-1: 91Qualifier-2: 65
Retention time: 5.49 minutesLOD: 20 mcg/g
36
IntroductionSpectra obtained for all bath salts on the Agilent 240 Ion Trap GC/MS are comparable to spectra generated on the Agilent 5973 GC/MSD. The bath salts Designer Drugs Library created using spectra from the Agilent 5973 GC/MSD were used to accurately identify all analytes of interest in this study. Chromatograms and spectra obtained on the Agilent Technologies 240 Ion Trap GC/MS were seamlessly interpreted using Agilent’s MassHunter Workstation Software for qualitative and quantitative analysis. LOD for most analytes of interest was 1ppb in Full Scan mode. Whether you want to analyze bath salts by Quadruple or Ion Trap GC/MS, Agilent Technologies has the solution to your laboratory’s cutting-edge and complex forensic problems.
Bath Salts Analysis
37
Bath Salts Analysis
Full Scan Total Ion Chromatogram of Bath Salts Mixture (100ppb in MeoH) on the Agilent 240 Ion Trap GC/MS
Bath Salt Analyte R.T. (min)1: 4-Fluoromethcathinone 6.9352: Methcathinone 7.1353: 3,4-Dimethylmethcathinone 8.2724: 4-Methylmethcathinone 8.8045: Methylenedioxyamphetamine (MDA) 9.2086: Benzylpiperazine (BZP) 9.4187: 4-Methyl-N-ethylcathinone 9.6718: 3-Trifluoromethylphenylpiperazine (TFMPP) 9.8999: Methylenedioxymethamphetamine (MDMA) 10.0310: Methylenedioxyethylamphetamine (MDEA) 10.77611: Benzodioxolylbutanamine 10.93412: 2,5-Dimethoxy-4-methylamphetamine 11.33113: 4-Methoxymethcathinone 11.52114: Methylbenzodioxolylbutanamine 11.53115: 2,5-Dimethoxy-4-ethylphenethylamine 12.132
Bath Salt Analyte R.T. (min)16: 3,4-methylenedioxymethcathinone 13.06417: 2,5-Dimethoxy-4-chloroamphetamine 13.41218: Ethylone 13.98619: Butylone 14.19820: 4-Bromo-2,5-dimethoxyphenethylamine 14.64721: 2,5-Dimethoxy-4-bromoamphetamine 14.77322: Methylenedioxypyrovalerone (MDPV) 15.71523: 2,5-Dimethoxy-4-iodophenethylamine 16.08124: 2,5-Dimethoxy-4-ethylthiophenethylamine 16.38325: 2,5-Dimethoxy-4-propylthiophenethylamine 17.3526: 5-Methoxy-dimethyltryptamine 17.41627: Methylenedioxypyrovalerone (MDPV) 18.7628: Benzylpiperazine (BZP) 19.03329: N,N-diallyl-5-methoxytryptamine 20.27830: Naphyrone 20.513
38
Bath Salts Analysis
Baths Salts Anlysis: Agilent 240 Ion Trap MS Conditions: Scan type: Full Scan Ionization: EI Scan Mode: Fast uScan Averaged: 1uScans Count Threshold: 1 Target TIC: 40000 Counts Emission Current: 10uAmps Mass Range: 43 – 350 m/z Tune Type: Auto Solvent Delay: 3 min Trap Temperature: 200 °C Manifold Temperature: 100 °C
Bath Salts Analysis: Agilent 7890A GC Conditions: Column: Agilent J&W Factor Four VF-5ms 30m x 0.250mm x 0.25um (p/n: CP8944) Carrier gas: Helium, 1.2mL/min, Constant Flow Oven: Temperature Programmed
Inlet: Multi Mode Inlet, 1.0uL injection volume
Inlet Liner: 2 mm Dimpled Deactivated Liner (Part No 5190-2296) MS Transfer Line: 300 °C
39
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This information is subject to change without notice.
© Agilent Technologies, Inc. 2012, 2016Published in USA, March 28, 20165990-0001EN
For Forensic Use.