MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009697
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009697
RECORD_TITLE: BETA-ESTRADIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA
CH$NAME: BETA-ESTRADIOL
CH$NAME: ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H24O2
CH$EXACT_MASS: 272.17763
CH$SMILES: Oc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)C1
CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
CH$LINK: INCHIKEY
VOXZDWNPVJITMN-ZBRFXRBCSA-N
CH$LINK: COMPTOX
DTXSID0020573
AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00di-0790000000-5c858378c15135811824
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
58 1.91 19
84 1.22 12
93 1.26 13
95 1.18 12
107 3.05 31
108 1.76 18
120 2.51 25
121 2.79 28
131 1.03 10
133 8.03 80
134 1.93 19
144 1.66 17
145 5.53 55
146 15.65 157
147 5.34 53
157 3.25 33
158 5.73 57
159 10.46 105
160 20.35 204
161 2.88 29
170 1.19 12
171 2.87 29
172 17.92 179
173 4.45 45
175 3.02 30
183 1 10
185 5.76 58
186 10.23 102
187 2.04 20
188 2.75 28
197 1.73 17
199 3.19 32
200 1.58 16
211 1.89 19
212 1.12 11
213 26.95 270
214 5.05 51
215 3.71 37
225 1.62 16
226 2.5 25
227 1.06 11
228 3.68 37
239 1.39 14
244 3.15 32
253 1.71 17
270 1.23 12
271 1.82 18
272 99.99 999
273 19.68 197
274 2.44 24
//
system version 2.2.8-SNAPSHOT