MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009632
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009632
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$SPLASH: splash10-001i-3910000000-e3b5a79897760e7035ca
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
26 1.7 17
27 5.9 59
29 11.8 118
30 0.12 1
31 1.4 14
39 2.9 29
40 1.7 17
43 0.18 2
44 7.6 76
45 9.4 94
47 1.1 11
48 0.2 2
50 8.7 87
51 4.8 48
53 1.4 14
63 0.36 4
64 4.8 48
65 15.1 151
66 1.3 13
74 0.18 2
75 8.5 85
76 21.7 217
77 9.5 95
78 0.26 3
79 3.4 34
80 1 10
81 1.9 19
90 0.12 1
91 1.7 17
92 2.8 28
93 5.2 52
94 0.1 1
103 14 140
104 17 170
105 7.7 77
106 0.1 1
107 1.2 12
108 1.1 11
109 4.9 49
110 0.1 1
120 3.7 37
121 37.3 373
122 5.6 56
123 0.11 1
124 1.3 13
137 3.8 38
138 39 390
139 0.31 3
141 1 10
148 14 140
149 41.4 414
150 0.53 5
151 3.8 38
152 2.7 27
155 1.8 18
156 1.3 13
157 1.2 12
165 1.2 12
168 1.1 11
169 0.28 3
183 99.99 999
184 20.9 209
185 15.9 159
186 0.18 2
196 2.4 24
197 3.4 34
200 30.6 306
201 0.5 5
202 1.9 19
213 7.1 71
227 1.4 14
228 3.9 39
229 4.8 48
230 2.6 26
//