MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003432
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003432
RECORD_TITLE: ESTRIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: ESTRIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H24O3
CH$EXACT_MASS: 288.17254
CH$SMILES: Oc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)C(O)1
CH$IUPAC: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
CH$LINK: INCHIKEY
PROQIPRRNZUXQM-ZXXIGWHRSA-N
CH$LINK: COMPTOX
DTXSID9022366
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000i-4970000000-1aa2bbf3f32fd687c37d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
43 22.3 223
44 11.5 115
55 18.2 182
77 11.9 119
79 10.4 104
81 11.9 119
91 14.5 145
105 1.11 11
107 15.6 156
115 13 130
131 13.8 138
133 2.68 27
144 12.3 123
145 22.3 223
146 32.4 324
147 1.67 17
157 15.6 156
158 14.5 145
160 33.2 332
161 13 130
172 18.6 186
201 1.34 13
202 13.4 134
213 23.1 231
214 10.4 104
288 99.99 999
289 23.1 231
//