ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003433
RECORD_TITLE: 17BETA-ESTRADIOL; 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$NAME: 17BETA-ESTRADIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.17763
CH$SMILES: Oc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C([H])(O)C1
CH$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$INSTRUMENT: JEOL JMS-01-SG-2
AC$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$SPLASH: splash10-00di-1980000000-b2dec84718861de189ec
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55 8.6 86
  77 6.8 68
  91 8.1 81
  105 5.8 58
  107 10.4 104
  115 0.7 7
  121 6.2 62
  127 6 60
  131 8.3 83
  133 1.79 18
  144 7.3 73
  145 14.3 143
  146 23.3 233
  147 0.84 8
  157 9.6 96
  158 10.1 101
  159 19.2 192
  160 2.69 27
  171 5.7 57
  172 22.7 227
  173 6.3 63
  185 0.73 7
  186 12 120
  213 29.2 292
  214 5.8 58
  272 99.99 999
  273 20.7 207
//