ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009697
RECORD_TITLE: BETA-ESTRADIOL; 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$NAME: BETA-ESTRADIOL
CH$NAME: ESTRA-1,3,5(10)-TRIENE-3,17-DIOL
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$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-00di-0790000000-5c858378c15135811824
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58 1.91 19
  84 1.22 12
  93 1.26 13
  95 1.18 12
  107 3.05 31
  108 1.76 18
  120 2.51 25
  121 2.79 28
  131 1.03 10
  133 8.03 80
  134 1.93 19
  144 1.66 17
  145 5.53 55
  146 15.65 157
  147 5.34 53
  157 3.25 33
  158 5.73 57
  159 10.46 105
  160 20.35 204
  161 2.88 29
  170 1.19 12
  171 2.87 29
  172 17.92 179
  173 4.45 45
  175 3.02 30
  183 1 10
  185 5.76 58
  186 10.23 102
  187 2.04 20
  188 2.75 28
  197 1.73 17
  199 3.19 32
  200 1.58 16
  211 1.89 19
  212 1.12 11
  213 26.95 270
  214 5.05 51
  215 3.71 37
  225 1.62 16
  226 2.5 25
  227 1.06 11
  228 3.68 37
  239 1.39 14
  244 3.15 32
  253 1.71 17
  270 1.23 12
  271 1.82 18
  272 99.99 999
  273 19.68 197
  274 2.44 24
//