MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009509
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009509
RECORD_TITLE: ESTRONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: ESTRONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22O2
CH$EXACT_MASS: 270.16198
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/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
CH$LINK: CAS
53-16-7
CH$LINK: INCHIKEY
DNXHEGUUPJUMQT-CBZIJGRNSA-N
CH$LINK: COMPTOX
DTXSID4022367
AC$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 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00di-2940000000-2d417e7ecb4a8b87b817
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
18 1.77 18
27 4.41 44
28 3.84 38
29 4.25 43
39 6.26 63
40 1.37 14
41 10.6 106
42 1.83 18
43 1.8 18
51 2.36 24
52 1.08 11
53 4.89 49
54 1.09 11
55 7.7 77
57 1.19 12
63 1.67 17
65 3.52 35
66 1.2 12
67 5.6 56
68 1.27 13
69 1.37 14
77 7.83 78
78 2.11 21
79 6.17 62
81 3.61 36
82 1.09 11
85 1.08 11
89 1.64 16
91 8.88 89
92 2.36 24
93 2.13 21
95 1.61 16
97 4.02 40
102 1.3 13
103 3.68 37
104 1.19 12
105 5.31 53
107 8.14 81
108 2.12 21
115 12.09 121
116 4.15 42
117 4.05 41
119 1.65 17
120 7.3 73
121 3.58 36
123 1.95 20
127 6.73 67
128 6.65 67
129 4.28 43
130 1.19 12
131 10.98 110
132 4.28 43
133 12.97 130
134 2.02 20
135 1.16 12
139 1.07 11
141 4.12 41
142 1.28 13
143 1.29 13
144 9.81 98
145 16.22 162
146 29.86 299
147 7.67 77
148 1.08 11
150 1.14 11
152 2.17 22
153 2.03 20
154 1.11 11
155 1.34 13
157 12.85 129
158 11.06 111
159 16.93 169
160 15.3 153
161 2.38 24
165 2.42 24
167 1.11 11
169 1.68 17
170 5.26 53
171 6.08 61
172 22.34 223
173 5.72 57
174 1.52 15
181 1.56 16
182 1.05 11
183 2.12 21
184 2.14 21
185 25.35 254
186 10 100
187 1.73 17
195 1.17 12
197 2.29 23
198 1.6 16
199 6.23 62
200 2.37 24
210 1.17 12
211 4.72 47
212 2.05 21
213 17.31 173
214 10.93 109
215 1.83 18
226 5.45 55
227 2.4 24
228 1.52 15
237 1.88 19
241 1.13 11
242 4.84 48
255 1.15 12
268 1.17 12
269 2.35 24
270 99.99 999
271 20.22 202
272 2.51 25
//