MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009638
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009638
RECORD_TITLE: ETHYL (3,5-DIMETHYL-4-METHYLTHIO)BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: THE INSTITUTE OF SCIENTIFIC AND INDUSTRIALRESEARCH
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL (3,5-DIMETHYL-4-METHYLTHIO)BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O2S
CH$EXACT_MASS: 224.08710
CH$SMILES: CCOC(=O)c(c1)cc(C)c(SC)c(C)1
CH$IUPAC: InChI=1S/C12H16O2S/c1-5-14-12(13)10-6-8(2)11(15-4)9(3)7-10/h6-7H,5H2,1-4H3
CH$LINK: INCHIKEY
WEWKDUHBBQKMCR-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00b9-5940000000-fce003718f7d9112bc48
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
26 1.4 14
27 9.8 98
29 17.1 171
39 0.8 8
41 2.7 27
43 3.2 32
44 2.2 22
45 1.88 19
47 2 20
50 2.3 23
51 7.6 76
52 0.23 2
53 4.8 48
59 7.4 74
61 1.1 11
62 0.18 2
63 6.7 67
64 1.7 17
65 6.8 68
67 0.21 2
69 3 30
70 1.4 14
71 2.3 23
74 0.18 2
75 2.3 23
76 2 20
77 18.1 181
78 0.6 6
79 5 50
82 2.8 28
89 2.8 28
90 0.19 2
91 22.3 223
92 4.5 45
93 2.8 28
97 0.21 2
102 3.4 34
103 11 110
104 4.8 48
105 1.1 11
106 1.8 18
107 5.3 53
109 1.5 15
111 0.2 2
115 1.9 19
117 3.3 33
118 2.4 24
119 0.27 3
120 1.4 14
121 8.6 86
122 1.3 13
123 0.19 2
131 1.6 16
132 2.8 28
133 4.3 43
134 0.69 7
135 18.5 185
136 14 140
137 9.8 98
138 0.15 2
139 1.2 12
147 1.1 11
149 5.7 57
150 0.42 4
151 7.2 72
152 2.1 21
153 1.7 17
163 0.6 6
164 1.8 18
165 4 40
177 3.7 37
178 0.12 1
179 85.2 852
180 13.3 133
181 13.8 138
182 0.17 2
196 23.2 232
197 2.8 28
198 1.2 12
209 0.91 9
210 1.2 12
224 99.99 999
225 14.7 147
226 5.8 58
//