. 2019 Oct 28;30(12):2655–2669. doi: 10.1007/s13361-019-02335-y

Table 1.

Suggested ions and their corresponding intensities in the SAWN-MS spectra of nine organic explosives

Explosive class	Explosive	Molecular weight (g/mol)	Observed ions m/z (intensity %)	Suggested ion
Peroxide-based (30 μg/mL)	TATP C₉H₁₈O₆	222.24	149.0821 (13)* 166.1084 (25)* 240.1463 (17)* 247.0813 (32)* 261.1375 (8)* 279.1078 (55)*	[DADP + H]⁺ [DADP + NH₄]⁺ [M + NH₄]⁺ [C₈H₁₆O₇ + Na]⁺ [M + K]⁺ [C₉H₂₀O₈ + Na]⁺
HMTD C₆H₁₂N₂O₆	208.07	145.0615 (18)* 179.0652 (10)* 209.0779 (7)* 229.0446 (63)* 245.0194 (22)*	[C₅H₉N₂O₃]⁺ [M + H-CH₂O]⁺ [M + H]⁺ [M-2H + Na]⁺ [M-2H + K]⁺
Nitrate-esters (1 μg/mL)	PETN C₅H₈N₄O₁₂	316.14	315.0007 (3)* 350.9779 (18)* 352.9750 (5)* 377.9975 (57)* 428.9951 (100)*	[M-H]⁻ [M + ³⁵Cl]⁻ [M + ³⁷Cl]⁻ [M + NO₃]⁻ [M + TFA–H]⁻
ETN C₄H₆N₄O₁₂	302.11	318.9975 (3) 336.9656 (19) 338.9611 (8) 363.9852 (100) 369.9969 (63)	[M-NO₂ + HNO₃]⁻ [M + ³⁵Cl]⁻ [M + ³⁷Cl]⁻ [M + NO₃]⁻ [ETriN+TFA-H]⁻
NG C₃H₅N₃O₉	227.09	261.9833 (13) 263.9799 (5) 289.0033 (46) 302.0241 (11) 340.0022 (100)	[M + ³⁵Cl]⁻ [M + ³⁷Cl]⁻ [M + NO₃]⁻ [M + CH₂ONO₂–H]⁻ [M + TFA–H]⁻
Nitroaromatics (1 μg/mL)	TNT C₇H₅N₃O₆	227.13	226.0064 (100) 227.0099 (8)	[TNT–H]⁻ [TNT]⁻
Tetryl C₇H₅N₅O₈	287.15	227.9862 (24) 241.0171 (9) 318.0295 (13) 321.9797 (8) 348.9998 (65) 350.0017 (6) 399.9978 (100)	[N-methylpicramide-CH₂]⁻ [N-methylpicramide-H]⁼ [M + NO]⁻ [M + ³⁵Cl]⁻ [M + NO₃]⁻ [M + NO₂ + OH]⁻ [M + TFA–H]⁻
Nitroamines (1 μg/mL)	RDX C₃H₆N₆O₆	222.12	256.9988 (10) 258.9965 (4) 284.0180 (11) 335.0160 (100)	[M + ³⁵Cl]⁻ [M + ³⁷Cl]⁻ [M + NO₃]⁻ [M + TFA–H]⁻
HMX C₄H₈N₈O₈	296.16	331.0277 (100) 333.0250 (34) 341.0569 (16) 358.0473 (52) 359.0486 (4) 385.0841 (5) 409.0462 (90)	[M + ³⁵Cl]⁻ [M + ³⁷Cl]⁻ [M + NO₂-H]⁻ [M + NO₃]⁻ [M + NO₂ + OH]⁻ [M + 3NO]⁻ [M + TFA–H]⁻

Explosive class

Explosive

Molecular weight (g/mol)

Observed ions m/z (intensity %)

Suggested ion

Peroxide-based (30 μg/mL)

TATP

C₉H₁₈O₆

222.24

149.0821 (13)*

166.1084 (25)*

240.1463 (17)*

247.0813 (32)*

261.1375 (8)*

279.1078 (55)*

[DADP + H]⁺

[DADP + NH₄]⁺

[M + NH₄]⁺

[C₈H₁₆O₇ + Na]⁺

[M + K]⁺

[C₉H₂₀O₈ + Na]⁺

HMTD

C₆H₁₂N₂O₆

208.07

145.0615 (18)*

179.0652 (10)*

209.0779 (7)*

229.0446 (63)*

245.0194 (22)*

[C₅H₉N₂O₃]⁺

[M + H-CH₂O]⁺

[M + H]⁺

[M-2H + Na]⁺

[M-2H + K]⁺

Nitrate-esters (1 μg/mL)

PETN

C₅H₈N₄O₁₂

316.14

315.0007 (3)*

350.9779 (18)*

352.9750 (5)*

377.9975 (57)*

428.9951 (100)*

[M-H]⁻

[M + ³⁵Cl]⁻

[M + ³⁷Cl]⁻

[M + NO₃]⁻

[M + TFA–H]⁻

ETN

C₄H₆N₄O₁₂

302.11

318.9975 (3)

336.9656 (19)

338.9611 (8)

363.9852 (100)

369.9969 (63)

[M-NO₂ + HNO₃]⁻

[M + ³⁵Cl]⁻

[M + ³⁷Cl]⁻

[M + NO₃]⁻

[ETriN+TFA-H]⁻

C₃H₅N₃O₉

227.09

261.9833 (13)

263.9799 (5)

289.0033 (46)

302.0241 (11)

340.0022 (100)

[M + ³⁵Cl]⁻

[M + ³⁷Cl]⁻

[M + NO₃]⁻

[M + CH₂ONO₂–H]⁻

[M + TFA–H]⁻

Nitroaromatics (1 μg/mL)

TNT

C₇H₅N₃O₆

227.13

226.0064 (100)

227.0099 (8)

[TNT–H]⁻

[TNT]⁻

Tetryl

C₇H₅N₅O₈

287.15

227.9862 (24)

241.0171 (9)

318.0295 (13)

321.9797 (8)

348.9998 (65)

350.0017 (6)

399.9978 (100)

[N-methylpicramide-CH₂]⁻

[N-methylpicramide-H]⁼

[M + NO]⁻

[M + ³⁵Cl]⁻

[M + NO₃]⁻

[M + NO₂ + OH]⁻

[M + TFA–H]⁻

Nitroamines (1 μg/mL)

RDX

C₃H₆N₆O₆

222.12

256.9988 (10)

258.9965 (4)

284.0180 (11)

335.0160 (100)

[M + ³⁵Cl]⁻

[M + ³⁷Cl]⁻

[M + NO₃]⁻

[M + TFA–H]⁻

HMX

C₄H₈N₈O₈

296.16

331.0277 (100)

333.0250 (34)

341.0569 (16)

358.0473 (52)

359.0486 (4)

385.0841 (5)

409.0462 (90)

[M + ³⁵Cl]⁻

[M + ³⁷Cl]⁻

[M + NO₂-H]⁻

[M + NO₃]⁻

[M + NO₂ + OH]⁻

[M + 3NO]⁻

[M + TFA–H]⁻

*Results that were achieved with the use of an additive (see “Results and Discussion” section for details)