MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005443
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005443
RECORD_TITLE: ESTRONE METHYL ETHER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HIRAMA M, TOHOKU UNIV. FACULTY OF SCIENCE DEPT. OF CHEMISTRY YUKIBUNSEKI
LICENSE: CC BY-NC-SA
CH$NAME: ESTRONE METHYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24O2
CH$EXACT_MASS: 284.17763
CH$SMILES: COc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
CH$LINK: INCHIKEY
BCWWDWHFBMPLFQ-VXNCWWDNSA-N
CH$LINK: COMPTOX
DTXSID40167368
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001s-4970000000-8607a07bf1d601109464
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
17 2.7 27
18 36.1 361
28 32.6 326
32 0.6 6
40 1.1 11
43 7.6 76
44 1.1 11
56 0.11 1
57 1.6 16
58 2.7 27
69 1.6 16
81 0.13 1
93 1.6 16
97 4.9 49
105 1.1 11
107 0.2 2
117 2 20
121 2.7 27
122 2 20
123 0.16 2
129 1.6 16
134 9.2 92
135 2.2 22
145 0.33 3
147 5.4 54
148 1.6 16
149 1.6 16
150 0.16 2
158 2.7 27
159 10.9 109
160 31.5 315
161 0.65 7
162 1.6 16
171 5.4 54
172 3.8 38
173 0.78 8
174 8.7 87
175 1.6 16
184 6.5 65
185 0.33 3
186 27.7 277
187 7.6 76
188 2.2 22
197 0.13 1
199 55.4 554
200 10.9 109
201 2.2 22
211 0.16 2
213 3.3 33
225 2.2 22
226 1.1 11
227 0.87 9
228 5.4 54
240 2.2 22
241 1.6 16
242 0.11 1
251 1.2 12
253 1.2 12
256 5.5 55
267 0.16 2
269 1.6 16
282 2.2 22
283 2.7 27
284 99.99 999
285 25 250
286 3.3 33
//