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. Author manuscript; available in PMC: 2018 Jan 1.
Published in final edited form as: Drug Test Anal. 2016 Apr 21;9(1):115–126. doi: 10.1002/dta.1974

Table 3.

Positive electrospray high-resolution MS and MS/MS data

graphic file with name nihms-840933-f0006.jpg
[M+H]+ graphic file with name nihms-840933-t0007.jpg graphic file with name nihms-840933-t0008.jpg
No. R R’ Formula Theor. Found Δ (ppm) Formula Theor. Found Δ (ppm) Found Δ (ppm)
1 H H C16H21N2+ 241.16993 241.16978 −0.58 C10H10N+ 144.08078 144.08072 −0.39 110.09638 −0.40
2 H Ph C22H25N2+ 317.20123 C16H14N+ 220.11208 220.11179 −1.32 110.09634 −0.81
3 4-AcO H C18H23N2O2+ 299.17540 229.17523 −0.58 C12H12NO2+ 202.08626 202.08627 0.09 110.09646 0.29
4 4-OH H C16H21N2O+ 257.16484 257.16479 −0.17 C10H10NO+ 160.07569 160.07588 1.20 110.09648 0.50
5 4,5-ED a H C18H23N2O2+ 299.17540 299.17459 −2.72 C12H12NO2+ 202.08626 202.08606 −0.97 110.09640 −0.26
6 5-CH3 H C17H23N2+ 255.18558 255.18533 −0.95 C11H12N2+ 158.09643 158.09634 −0.52 110.09637 −0.54
7 5-OCH3 H C17H23N2O+ 271.18049 271.17999 −1.83 C11H12NO+ 174.09134 174.09113 −1.24 110.09633 −0.88
8 5-OCH3 CH3 C18H25N2O+ 285.19614 285.19565 −1.72 C12H14NO+ 188.10699 188.10666 −1.76 110.09628 −1.30
9 5-OC2H5 H C18H25N2O+ 285.19614 285.19574 −1.40 C12H14NO+ 188.10699 188.10678 −1.11 110.09631 −1.09
10 5-F H C16H20FN2+ 259.16050 259.16010 −1.57 C10H9FN+ 162.07135 162.07117 −1.15 110.09633 −0.88
11 5-F CH3 C17H22FN2+ 273.17615 273.17578 −1.36 C11H11FN+ 176.08700 176.08679 −1.20 110.09633 −0.88
12 5-Cl H C16H2035ClN2+
C16H2037ClN2+
275.13095
277.12800
275.13092/277.12759 −0.12
−1.48
C10H935ClN+ 178.04180
--
178.04187
--
0.44
--
110.09645 0.23
13 5-Br H C16H2079BrN2+
C16H2081BrN2+
319.08044
321.07839
319.07999/321.07779 −1.41
−1.87
C10H979BrN+
--
221.99129
--
221.99121
--
−0.35
--
110.09642 −0.05
14 5,6-MD b H C17H21N2O2+ 285.15975 285.15918 −2.02 C11H10NO2+ 188.07061 188.07062 −0.07 110.09638 −0.40
15 6-F H C16H20FN2+ 259.16050 259.16013 −1.46 C10H9FN+ 162.07135 162.07117 −1.26 110.09628 −1.30
16 7- CH3 H C17H23N2+ 255.18558 255.18524 −1.31 C11H12N+ 158.09643 158.09621 −1.38 110.09631 −1.09
17 7- C2H5 H C18H25N2+ 269.20123 269.20068 −2.01 C12H14N+ 172.11208 172.11194 −0.80 110.09637 −0.47
a

4,5-(OCH2CH2O): 4,5-ethylenedioxy

b

5,6-(OCH2O): 5,6-methylenedioxy.