MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008979
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008979
RECORD_TITLE: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H17BrO2S
CH$EXACT_MASS: 316.01326
CH$SMILES: CCOC(=O)C(C)(CCBr)Sc(c1)cccc1
CH$IUPAC: InChI=1S/C13H17BrO2S/c1-3-16-12(15)13(2,9-10-14)17-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
CH$LINK: INCHIKEY
ZFYZGJXPPJKWJM-UHFFFAOYSA-N
AC$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: splash10-08fv-9751000000-cb9de0b1b4f3317354e1
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
31 7.63 76
36 2.61 26
39 20.66 207
40 3.66 37
41 18.43 184
43 10.46 105
44 4.5 45
50 2.86 29
51 7.93 79
53 14.46 145
54 2.72 27
55 34.32 343
56 2.34 23
57 3.02 30
59 13.9 139
65 17.34 173
66 10.39 104
69 14.34 143
71 4.6 46
73 2.05 21
77 5.85 59
79 2.03 20
80 10.73 107
81 5.01 50
82 9.76 98
83 2.32 23
84 3.19 32
87 2.64 26
91 3.13 31
98 4.81 48
99 13.12 131
105 2.69 27
108 8.83 88
109 28.7 287
110 99.99 999
111 10.27 103
112 5.07 51
130 7.11 71
131 9.24 92
133 2.21 22
135 14.75 148
136 2.77 28
137 3.23 32
138 2.26 23
149 4.73 47
163 8.49 85
179 3.52 35
208 25.52 255
209 10.03 100
243 56.98 570
244 6.86 69
245 60.79 608
246 7.7 77
247 3.1 31
316 15.68 157
317 3.73 37
318 16.38 164
319 2.95 30
//