Supplemental Information
Electrospray/VUV Single-Photon Ionization Mass Spectrometry for the Analysis of Organic Compounds
Zheng Yang1, Taichang Zhang2, Yang Pan2, Xin Hong2, Zichao Tang,[(] 1,3[†] and Fei Qi*2
1. State Key Laboratory of Molecular Reaction Dynamics, National Laboratory of Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Bejing 100190, P. R. China
2. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China
3. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China
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Table S-1. IEs and relative concentration of all components in gasoline 90#.
m/z / Formula / IEs (eV) / Species / Relative concentration (%)d /This worka / Literatureb / Literaturec / This Work / Literatureb /
56 / C4H8 / 9.23 / 9.22 / 9.22 / 2-Methyl-1-propene / 1.42 / 1.04
9.55 / 9.51 / 9.55 / 1-Butene
9.80 / 9.83 / 9.80 / Cyclobutane
58 / C4H10 / 10.53 / 10.52 / 10.53 / Butane / 0.54 / 0.10
68 / C5H8 / 8.61 / 8.60, 8.86, 9.02 / 8.59 / 1,3-Pentadiene / 0.27 / 0.34
70 / C5H10 / 8.61 / 8.68 / 8.69 / 2-Methyl-2-butene / 3.57 / 4.96
9.02 / 9.02 / 9.01 / 2-Pentene
10.29 / 10.34 / 10.33 / Cyclopentane
72 / C5H12 / 10.25 / 10.27 / 10.28 / Pentane / 1.07 / 4.80
78 / C6H6 / 9.25 / 9.24 / 9.24 / Benzene / 0.31 / 0.73
80 / C6H8 / 8.25 / 8.24 / 8.25 / 1,3-Cyclohexadiene / 0.15 / 0.09
82 / C6H10 / 8.52 / 8.57 / 8.55 / 1-Methyl-1-cyclopentene / 1.09 / 1.02
84 / C6H12 / 8.27 / 8.27 / 8.27 / 2,3-Dimethyl-2-butene / 3.75 / 4.81
8.58 / 8.58 / 8.58 / 2-Methyl-2-pentene
8.97 / 8.58 / 3-Methyl-2-pentene
86 / C6H14 / 10.14 / 10.02, 10.22 / 10.13 / Hexane / 3.12 / 11.10
92 / C7H8 / 8.82 / 8.82 / 8.83 / Toluene / 4.28 / 3.91
94 / C7H10 / 7.90 / 7.92 / 7.96 / (E,E)-1,3,5-Heptatriene / 0.33 / 0.15
96 / C7H12 / 8.20 / 8.18 / 8.2 / 5,5-Dimethyl-1,3-cyclopentadiene / 1.40 / 1.10
8.17 / 2,4-Heptadiene
8.1 / 1,2-Dimethylcyclopentadiene
8.55 / 8.53 / 8.53 / 1-Ethylcyclopentene
98 / C7H14 / 8.20 / 8.21 / 8.21 / 2,3-Dimethyl-2-pentene / 3.90 / 3.79
8.60 / 8.57 / 8.62 / 2-Methyl-2-hexene
10.00 / 9.38, 10.00 / 9.90 / Cycloheptane
9.92 / 1,2-Dimethylcyclopentane
100 / C7H16 / 9.96 / 9.95 / 9.93 / Heptane / 8.92 / 10.40
106 / C8H10 / 8.44 / 8.44 / 8.44 / p-Xylene / 9.82 / 6.97
8.55 / 8.57 / 8.55 / m-Xylene
8.78 / 8.56 / o-Xylene
110 / C8H14 / 8.13 / 8.13 / 8.13 / 2,4-Octadiene / 1.07 / 0.66
8.52 / 8.48 / 8.47 / Ethylidenecyclohexane
8.48 / 1-Ethylcyclohexene
8.48 / 1-Propylcyclopentene
112 / C8H16 / 8.48 / 8.48 / 8.48 / 3-Ethyl-3-hexene / 3.92 / 2.80
8.89 / 8.90 / 8.91 / 2,4,4-Trimethyl-1-pentene
8.91 / 2-Octene
8.91 / 4-Octene
9.78 / 9.76 / 9.75 / Cyclooctane
114 / C8H18 / 9.90 / 9.87 / 9.89 / Isooctane / 10.66 / 8.70
9.84 / 2-Methylheptane
9.80 / Octane
118 / C9H10 / 8.47 / 8.46 / 8.46 / Indane / 0.35 / 0.22
120 / C9H12 / 8.27 / 8.27 / 8.27 / 1,2,4-Trimethylbenzene / 8.60 / 5.57
8.45 / 8.48 / 8.48 / 1,2,3-Trimethylbenzene
124 / C9H16 / 8.43 / 8.46 / 8.43 / 1-Propylcyclohexene-1 / 0.74 / 0.50
8.44 / 1-Isobutyl-1-cyclopentene
8.45 / 1-Butylcyclopentene
8.44 / (E)-1,3-Nonadiene
126 / C9H18 / 8.17 / 8.14 / 2-Heptene, 2,3-dimethyl- / 2.44 / 1.72
8.82 / 8.82 / 8.80 / 4-Nonene
8.84 / 3-Nonene
9.40 / 9.40 / 9.38 / 1,2,4-Trimethylcyclohexane
9.39 / 1,1,3-Trimethylcyclohexane
9.42 / 1-Nonene
9.90 / 9.96 / 9.95 / Butylcyclopentane
128 / C9H20 / 9.71 / 9.71 / 9.71 / Nonane / 11.14 / 6.87
C10H8 / 8.18 / 8.18 / 8.14 / Naphthalene
132 / C10H12 / 8.23 / 8.23 / 8.22 / 2,4-Dimethylstyrene / 0.49 / 0.45
8.43 / 8.43 / 8.46 / Tetralin
8.48 / (E)-1-Phenyl-2-butene
134 / C10H14 / 8.04 / 8.06 / 8.06 / 1,2,4,5-Tetramethylbenzene / 2.98 / 1.86
8.13 / 8.16 / Benzene, 1,2,3,4-tetramethyl-
8.40 / 8.43 / 8.40 / Benzene, 1,4-diethyl-
8.47 / 1,2,3,5-Tetramethylbenzene-
8.49 / Benzene, 1,3-diethyl-
136 / C10H16 / 8.04 / 8.07, 8.40 / 8.07 / α-Pinene / 0.22 / 4.92
138 / C10H18 / 8.90 / 8.81 / 8.80 / Cyclohexene,3-butyl- / 0.36 / 0.19
8.83 / 1-Isopentyl-1-cyclopentene
9.90 / 9.91 / 1-Decyne
C8H10O2 / 8.06 / 8.2±0.1 / Benzene, 1,3-dimethoxy-
8.40 / 8.25±0.15 / 4-Ethoxyphenol
140 / C10H20 / 8.10 / 8.25 / 8.24 / 2,3,4,5-Tetramethyl-3-hexene / 1.50 / 0.85
8.76 / 8.76 / 5-Decene
8.78 / 4-Decene
9.12 / 9.23 / s-Butylcyclohexane
9.41 / 9.42 / 1-Decene
9.90 / 9.91 / Cyclopentane, pentyl-
142 / C10H22 / 9.65 / 9.65 / 9.65 / Decane / 6.64 / 3.95
C11H10 / 7.96 / 7.96 / 7.96 / 1-Methylnaphthalene
7.91 / 2-Methylnaphthalene
146 / C11H14 / 8.09 / 8.00 / 7.90 / Cyclopentylbenzene / 0.15 / 1.77
8.10 / (1-Methylcyclobutyl)-benzene
148 / C11H16 / 8.05 / 8.09 / 8.12 / 4-tert-Butyltoluene / 0.34 / 0.27
8.35 / 8.41 / 8.40 / 1-Methyl-3-butylbenzene
8.40 / 1-Methyl-4-butylbenzene
8.41 / 2,2-Dimethyl-1-phenylpropane
152 / C12H8 / 8.08 / 8.11 / 8.12 / Acenaphthylene / 0.10 / 0.06
154 / C12H10 / 8.12 / 8.30 / 8.16 / Biphenyl / 0.35 / 0.23
156 / C11H24 / 9.60 / 9.60 / 9.56 / Undecane / 2.78 / 2.16
C12H12 / 8.00 / 7.92 / 7.89 / 2,3-Dimethylnaphthalene
7.89 / 2,7-Dimethylnaphthalene
7.95 / 2-Ethylnaphthalene
160 / C12H16 / 8.16 / 8.11 / 8.10 / Cyclohexylbenzene / 0.03 / 0.01
162 / C12H18 / 8.32 / 8.32 / 8.32 / 1,3,5-Triethylbenzene / 0.02 / 0.03
8.31 / 1,4-Dipropylbenzene
166 / C13H10 / 8.02 / 8.05 / 7.91 / Fluorene / 0.03 / 0.01
168 / C13H12 / 8.13 / 8.12 / 8.10 / 2-Methyl-1,1'-biphenyl / 0.09 / 0.05
8.58 / 8.53 / 8.55 / Diphenylmethane
170 / C12H26 / 9.61 / 9.60 / 9.59b / n-Dodecane / 1.05 / 0.84
Notes: a the uncertainty of IEs is within ±0.05eV; b refers to [43]; c refers to [45]; d the values are the total relative concentration of a specific mass. For example, the relative concentration of 1.42% for mass 56 includes 2-methyl-1-propene, 1-butene and cyclobutane.
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[(]* Corresponding authors: E-mail: (ZCT); (FQ)
[†]