MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009664
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009664
RECORD_TITLE: ETHYL 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$NAME: ETHYL 4-METHYLSULFONYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O4S
CH$EXACT_MASS: 228.04563
CH$SMILES: CCOC(=O)c(c1)ccc(c1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C10H12O4S/c1-3-14-10(11)8-4-6-9(7-5-8)15(2,12)13/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY
ADTIKXSMRDSYSK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60284501
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$SPLASH: splash10-008j-3910000000-2aba0b312f0d106d0e60
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
26 1.3 13
27 7.9 79
29 13.3 133
39 0.41 4
43 1.3 13
44 4.2 42
45 10.8 108
47 0.1 1
50 16.9 169
51 5 50
52 1 10
53 0.18 2
63 4.6 46
64 3.3 33
65 17.1 171
66 0.12 1
70 1 10
74 5 50
75 11.8 118
76 2.68 27
77 7.3 73
78 2.2 22
79 3.7 37
81 0.22 2
91 1.3 13
92 3.2 32
93 6.2 62
103 1.68 17
104 16.5 165
105 3.6 36
107 1.3 13
109 0.45 5
120 4 40
121 50.1 501
122 4.7 47
124 0.14 1
131 1 10
137 2.7 27
138 50.1 501
139 0.39 4
148 21 210
149 49.7 497
150 5 50
151 0.11 1
152 1.7 17
155 2.1 21
156 12.3 123
157 0.11 1
165 1 10
169 2.3 23
183 99.99 999
184 2 20
185 15.8 158
186 1.8 18
197 1.6 16
200 3.08 31
201 4.9 49
202 1.8 18
213 7.2 72
227 0.14 1
228 34 340
229 4.9 49
230 2.1 21
//