MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004123
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004123
RECORD_TITLE: ESTRADIOL; 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$NAME: ESTRADIOL
CH$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$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-00di-3940000000-f3692a81f624f15d3e0b
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
17 6.8 68
18 33 330
27 2.8 28
28 4.3 43
29 3.8 38
39 3.4 34
41 10.8 108
43 0.69 7
51 1.5 15
53 4.4 44
55 10.5 105
57 0.37 4
65 2.7 27
67 4.8 48
68 1.6 16
69 0.33 3
71 1.7 17
77 7.6 76
78 1.8 18
79 0.69 7
81 5.3 53
83 2.1 21
91 9 90
92 0.21 2
93 5.7 57
94 2 20
95 4.7 47
97 0.25 3
99 1.4 14
103 2.8 28
104 1.3 13
105 0.64 6
106 1.7 17
107 14.2 142
108 4.9 49
109 0.23 2
110 1.9 19
111 1.3 13
114 1.5 15
115 0.85 9
116 3.2 32
117 3.9 39
119 2.2 22
120 0.69 7
121 8.2 82
122 1.3 13
123 1.4 14
127 0.71 7
128 4.8 48
129 3.4 34
131 10.6 106
132 0.53 5
133 24.8 248
134 4.9 49
135 1.6 16
141 0.4 4
143 1.4 14
144 10.3 103
145 18.9 189
146 3.05 31
147 11.1 111
148 1.5 15
151 2 20
152 0.15 2
153 1.4 14
157 12.9 129
158 13.3 133
159 2.68 27
160 39.8 398
161 5.6 56
165 1.7 17
169 0.14 1
170 2.9 29
171 7.1 71
172 30.7 307
173 0.84 8
174 1.5 15
175 4.8 48
183 2.7 27
184 0.23 2
185 10.1 101
186 15.6 156
187 3.4 34
188 0.38 4
197 3.4 34
198 1.8 18
199 6 60
200 0.4 4
201 2.4 24
211 3.5 35
212 1.9 19
213 4 40
214 7.3 73
215 5.6 56
225 2.3 23
226 0.35 4
227 1.4 14
228 4.8 48
239 1.9 19
244 0.36 4
253 2.5 25
254 1.4 14
270 2.1 21
271 0.23 2
272 99.99 999
273 19.3 193
274 2.5 25
//