TABLE 1

Mass spectrometric results for the detected metabolites

Metabolite	Rt	Ionization Mode	m/z	Error	Formula	Precursor Ion	Product Ion	Abundance (%)	Error	Formula
	min			min				%	mDa
Mephedrone	4.16	ESI+	178.1231	−0.1	C₁₁H₁₆NO	178	160.1125	45	−0.1	C₁₁H₁₄N
							147.0815	2	0.5	C₁₀H₁₁O
							145.0889	100	−0.2	C₁₀H₁₁N
							144.0813	22	0	C₁₀H₁₀NO
							130.0663	2	0.6	C₉H₈N
							119.0862	15	0.1	C₉H₁₁
							117.0704	2	0	C₉H₉
							91.0548	4	0	C₇H₇
							79.0546	2	−0.2	C₆H₇
M1	3.87	ESI+	164.1078	0.3	C₁₀H₁₄NO	164	147.0803	8	−0.7	C₁₀H₁₁O
							146.0972	50	0.2	C₁₀H₁₂N
							131.0737	100	0.2	C₉H₉N
							130.0662	20	0.5	C₉H₈N
							119.0862	22	0.1	C₉H₁₁
							117.0707	5	0.3	C₉H₉
							91.0550	8	0.2	C₇H₇
							79.0547	2	−0.1	C₆H₇
M2	3.84	ESI+	194.0823	0.6	C₁₀H₁₂NO₃	194	138.0666	12	−1.5	C₈H₁₀O₂
							119.0497	100	0	C₈H₇O
							109.0654	5	0.1	C₇H₉O
							91.0547	20	−0.1	C₇H₇
						119	109.0657	10	0.4	C₇H₉O
							91.0546	100	−0.2	C₇H₇
							77.0391	5	0	C₆H₅
							65.0387	8	−0.4	C₅H₅
		ESI−	192.0663	0.2	C₁₀H₁₀NO₃	192	148.0763	100	0.1	C₉H₁₀NO
							146.0603	8	−0.3	C₉H₈NO
							91.0546	32	−0.2	C₇H₇
M3	3.92	ESI+	180.1387	−0.1	C₁₁H₁₈NO	180	162.1276	100	−0.7	C₁₁H₁₆N
							147.1028	70	−2.0	C₁₀H₁₃N
							146.0971	12	0.1	C₁₀H₁₂N
							131.0861	32	0	C₁₀H₁₁
							129.0706	8	0.2	C₁₀H₉
							105.0706	7	0.2	C₈H₉
							91.0547	18	−0.1	C₇H₇
							70.0655	5	−0.2	C₄H₈N
M4	7.38	ESI+	264.1234	−0.2	C₁₄H₁₈NO₄	264	246.1115	8	−0.2	C₁₄H₁₆NO₃
							228.1024	8	−0.1	C₁₄H₁₄NO₂
							186.0923	9	0.4	C₁₂H₁₂NO
							164.1084	18	0.5	C₁₀H₁₄NO
							147.0815	40	0.5	C₁₀H₁₁O
							146.0971	100	0.1	C₁₀H₁₂N
							131.0725	10	−1.0	C₉H₉O
							126.0555	62	0	C₆H₈NO₂
							119.0860	58	−0.1	C₉H₁₁
							101.0238	22	−0.1	C₄H₅O₃
							98.0617	7	1.1	C₅H₈NO
						164	146.0971	48	0.1	C₁₀H₁₂N
							131.0725	100	−1.0	C₉H₉O
							119.0859	28	−0.2	C₉H₁₁
							117.0705	5	0.1	C₉H₉
							91.0548	8	0	C₇H₇
							67.0554	2	0.6	C₅H₇
		ESI−	262.1085	0.6	C₁₄H₁₆NO₄	262	244.0972	78	−0.2	C₁₄H₁₄NO₃
							226.0847	42	−2.1	C₁₄H₁₂NO₂
							200.1071	100	−0.4	C₁₃H₁₄NO
							162.0932	18	1.3	C₁₀H₁₂NO
							133.0639	18	−1.4	C₉H₉O
							99.0079	38	−0.3	C₄H₃O₃
							98.0271	25	2.9	C₄H₄NO₂
M5	3.84	ESI+	166.1231	−0.1	C₁₀H₁₆NO	166	148.1122	72	−0.4	C₁₀H₁₄N
							131.0861	100	0	C₁₀H₁₁
							116.0627	28	0.1	C₉H₈
							115.0545	12	−0.3	C₉H₇
							105.0703	5	−0.1	C₈H₉
							91.0548	60	0	C₇H₇
							56.0488	2	−1.2	C₃H₆N
M6	2.61	ESI+	194.1178	0.3	C₁₁H₁₆NO₂	194	176.1057	2	−1.8	C₁₁H₁₄NO
							158.0961	100	−0.9	C₁₁H₁₂N
							146.0962	100	−0.6	C₁₀H₁₂N
							133.0651	8	−0.2	C₉H₉O
							131.0728	43	−0.7	C₉H₉N
							105.0696	12	−0.8	C₈H₉
M7	1.19	ESI+	208.0973	−0.1	C₁₁H₁₄NO₃	208	190.0879	5	1.1	C₁₁H₁₂NO₂
							172.0762	35	0	C₁₁H₁₀NO
							146.0968	81	−0.2	C₁₀H₁₂N
							144.0813	18	0	C₁₀H₁₀N
							131.0735	100	0	C₉H₉N
							130.0656	8	−0.1	C₉H₈N
							105.0702	20	−0.2	C₈H₉
		ESI−	206.0812	−0.5	C₁₁H₁₂NO₃	206	162.0914	100	−0.5	C₁₀H₁₂NO
						162	160.0766	62	0.4	C₁₀H₁₀NO
							147.0696	20	1.2	C₉H₉NO
							84.0438	8	−0.1	C₄H₆NO
M8	6.62	ESI+	370.1509	0.7	C₁₇H₂₄NO₈	370	209.1169	12	−0.9	C₁₂H₁₇O₃
							194.1176	100	−0.5	C₁₁H₁₆NO₂
							191.1075	22	0.3	C₁₂H₁₅O₂
							178.1234	8	0.2	C₁₁H₁₆NO
							160.1121	32	−0.5	C₁₁H₁₄N
							119.0497	68	0	C₈H₇O
						194	161.0818	10	0.7	C₁₀H₁₁NO
							148.1096	8	−0.3	C₇H₁₆O3
							119.0502	100	0.5	C₈H₇O
							109.0656	8	0.3	C₇H₉O
							91.0554	35	0.6	C₇H₇
							79.0545	5	−0.3	C₆H₇
		ESI−	368.1358	1.1	C₁₇H₂₂NO₈	368	193.0335	62	−1.3	C₆H₉O₇
							157.0137	18	0	C₆H₅O₅
							131.0350	38	0.7	C₅H₇O₄
							113.0239	100	0.4	C₅H₅O₃
							103.0022	40	−0.9	C₃H₃O₄
							72.9917	32	−0.9	C₂HO₃
M9	1.27	ESI+	384.1302	0.7	C₁₇H₂₂NO₉	384	208.0982	100	0.8	C₁₁H₁₄NO₃
							190.0862	22	−0.6	C₁₁H₁₂NO₂
							172.0763	58	0.1	C₁₁H₁₀NO
							146.0968	32	−0.2	C₁₀H₁₂N
						208	190.0853	5	−1.5	C₁₁H₁₂NO₂
							172.0763	25	0.1	C₁₁H₁₀NO
							146.0972	82	0.2	C₁₀H₁₂N
							131.0737	100	0.2	C₉H₉N
							105.0707	22	0.3	C₈H₉
		ESI−	382.1128	−1.0	C₁₇H₂₀NO₉	382	206.0812	100	−0.5	C₁₁H₁₂NO₃
							162.0915	58	−0.4	C₁₀H₁₂NO
							113.0234	72	−0.5	C₅H₅O₃
							85.0280	22	−1.0	C₄H₅O₂
						206	162.0923	100	0.4	C₁₀H₁₂NO
							160.0762	8	−0.9	C₁₀H₁₀NO
							77.0386	5	−0.5	C₆H₅
M10	5.71	ESI+	356.1346	0.1	C₁₆H₂₂NO₈	356	180.1028	100	0.3	C₁₀H₁₄NO₂
							162.0919	72	0	C₁₀H₁₂NO
							119.0478	45	−1.9	C₈H₇O
						180	149.0974	22	0.8	C₁₀H₁₃O
							131.0864	100	0.3	C₁₀H₁₁
							107.0867	18	0.6	C₈H₁₁
							91.0543	50	−0.5	C₇H₇
		ESI−	354.1185	−0.4	C₁₆H₂₀NO₈	354	193.0364	38	1.1	C₉H₇NO₄
							113.0237	42	−0.2	C₅H₅O₃
							85.0303	18	1.3	C₄H₅O₂

ESI, electrospray ionization; Rt, Retention time.