MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011410
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011410
RECORD_TITLE: ESTRONE; 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$NAME: ESTRONE
CH$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$LINK: INCHIKEY
DNXHEGUUPJUMQT-CBZIJGRNSA-N
CH$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$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00di-0980000000-5b293db89a0f2efeb784
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
55 1.18 12
81 1.29 13
95 1.09 11
97 3.5 35
105 1.81 18
107 3 30
108 1.52 15
120 6.18 62
121 2.27 23
123 1.96 20
131 1.88 19
132 1.15 12
133 7.45 75
134 1.27 13
135 1.17 12
144 2.11 21
145 7.96 80
146 24.29 243
147 6.83 68
148 1.06 11
150 1.08 11
157 5.2 52
158 6.55 66
159 10.92 109
160 12.74 127
161 1.86 19
170 3.66 37
171 3.21 32
172 19.83 198
173 4.41 44
174 1.35 14
185 25.54 255
186 8.68 87
187 1.18 12
197 1.22 12
198 1.14 11
199 4.29 43
200 1.9 19
211 3.9 39
212 1.6 16
213 16.31 163
214 9.91 99
215 1.44 14
226 5.23 52
227 2.09 21
228 1.67 17
237 1.97 20
241 1.32 13
242 4.79 48
255 1.14 11
269 2.33 23
270 99.99 999
271 20.16 202
272 2.68 27
//