MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009598
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009598
RECORD_TITLE: ETHYL 3-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$NAME: ETHYL 3-METHYLSULFONYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O4S
CH$EXACT_MASS: 228.04563
CH$SMILES: CCOC(=O)c(c1)cc(cc1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C10H12O4S/c1-3-14-10(11)8-5-4-6-9(7-8)15(2,12)13/h4-7H,3H2,1-2H3
CH$LINK: INCHIKEY
XCBPURUOABFDDU-UHFFFAOYSA-N
AC$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: splash10-004i-9400000000-6eab5b81cfd6f40501da
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
26 6.5 65
27 38.7 387
29 53.4 534
30 0.47 5
31 2.8 28
38 3 30
39 12.2 122
41 0.18 2
42 1.3 13
43 8 80
44 11.6 116
45 1.28 13
46 1 10
47 3 30
48 3.3 33
49 0.1 1
50 55.1 551
51 16.8 168
52 3.8 38
53 0.57 6
55 2.8 28
62 2.7 27
63 17 170
64 1.26 13
65 52.2 522
66 3.9 39
69 3.8 38
70 0.36 4
73 1.7 17
74 18.4 184
75 40 400
76 99.99 999
77 27.3 273
78 7.9 79
79 16.3 163
80 0.3 3
81 7 70
82 1.4 14
84 2 20
85 0.1 1
89 2.8 28
90 3 30
91 5.8 58
92 1.11 11
93 9.7 97
94 1.4 14
95 4.1 41
96 0.43 4
97 2.7 27
99 1 10
103 14.8 148
104 2.13 21
105 8.5 85
106 2.8 28
107 4.8 48
108 0.37 4
109 7.4 74
110 2.9 29
111 4.8 48
112 0.1 1
113 1.8 18
119 1.8 18
120 2.9 29
121 4.03 40
122 4.3 43
123 3.5 35
124 3.2 32
125 0.11 1
131 1.4 14
135 1.7 17
137 2.7 27
138 3.46 35
139 8.7 87
140 1.6 16
141 2.8 28
148 0.57 6
149 36.4 364
150 3.8 38
151 1.7 17
152 0.34 3
153 1.9 19
155 11.4 114
156 22.7 227
157 0.25 3
158 1.5 15
169 6.5 65
183 85.3 853
184 2.83 28
185 16 160
186 2.7 27
197 2.7 27
200 1.5 15
201 4.8 48
202 1.2 12
213 1.8 18
228 1.32 13
229 2.2 22
//