MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009645
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009645
RECORD_TITLE: ETHYL 3,5-DIMETHYL-4-METHYLSULFONYLBENZOATE; 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$NAME: ETHYL 3,5-DIMETHYL-4-METHYLSULFONYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16O4S
CH$EXACT_MASS: 256.07693
CH$SMILES: CCOC(=O)c(c1)cc(C)c(c(C)1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C12H16O4S/c1-5-16-12(13)10-6-8(2)11(9(3)7-10)17(4,14)15/h6-7H,5H2,1-4H3
CH$LINK: INCHIKEY
KZEWHBQUQSKYAE-UHFFFAOYSA-N
AC$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: splash10-0a6r-5970000000-3ea8baeaf2c5e7248ed5
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
26 1.1 11
27 8.8 88
29 14.8 148
31 0.13 1
39 6.8 68
40 1.6 16
41 1.9 19
43 0.78 8
44 2.6 26
45 3.8 38
50 2.2 22
51 0.89 9
52 3.3 33
53 5.9 59
55 1.6 16
62 0.18 2
63 9 90
64 3 30
65 7.6 76
66 0.12 1
67 1.1 11
74 1.1 11
75 2.2 22
76 0.3 3
77 30 300
78 13 130
79 5.6 56
81 0.11 1
89 3.7 37
90 1.1 11
91 15.5 155
92 0.32 3
93 3.8 38
97 1.1 11
98 1.2 12
102 0.66 7
103 32.7 327
104 21 210
105 7.6 76
109 0.18 2
117 2.4 24
119 3.8 38
120 4.5 45
121 0.85 9
122 1.1 11
123 1.4 14
131 13.2 132
132 1.88 19
133 12.1 121
134 1.8 18
135 1.4 14
136 0.11 1
137 2.8 28
147 5.2 52
148 8.5 85
149 3.12 31
150 3.9 39
151 2.9 29
163 2.1 21
165 1.93 19
166 2.4 24
176 8.8 88
177 39.4 394
178 0.53 5
179 1.3 13
182 2 20
193 41.4 414
194 0.53 5
195 2.9 29
197 1.7 17
211 45.2 452
212 0.72 7
213 3.8 38
223 1.8 18
227 2.8 28
228 1.61 16
229 2.1 21
239 2.6 26
241 11.9 119
242 0.16 2
256 99.99 999
257 15.2 152
258 6.5 65
//