ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007247
RECORD_TITLE: 17BETA-ESTRADIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 17BETA-ESTRADIOL
CH$NAME: BETA-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: CAS 50-28-2
CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N
CH$LINK: COMPTOX DTXSID0020573

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00di-0960000000-be4e96105398cb805cd9
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  40 1.1 11
  41 1.1 11
  43 1.6 16
  55 0.16 2
  57 2.2 22
  67 1.1 11
  68 1.1 11
  69 0.16 2
  71 1.1 11
  79 1.6 16
  81 2.2 22
  83 0.11 1
  84 1.1 11
  91 1.6 16
  93 2.2 22
  95 0.27 3
  97 1.1 11
  105 2.2 22
  107 5.4 54
  108 0.27 3
  109 1.1 11
  110 1.6 16
  115 1.1 11
  116 0.11 1
  117 2.2 22
  118 1.1 11
  119 1.6 16
  120 0.38 4
  121 3.8 38
  122 1.1 11
  123 1.1 11
  125 0.11 1
  127 2.7 27
  128 1.6 16
  129 1.1 11
  130 0.11 1
  131 6 60
  132 2.7 27
  133 13.6 136
  134 0.43 4
  135 2.2 22
  142 1.1 11
  143 2.2 22
  144 0.49 5
  145 12.5 125
  146 20.7 207
  147 9.8 98
  148 0.16 2
  149 1.1 11
  151 1.1 11
  152 1.1 11
  153 0.11 1
  155 1.1 11
  157 9.2 92
  158 10.9 109
  159 1.52 15
  160 25.5 255
  161 3.8 38
  162 1.6 16
  163 0.11 1
  165 1.1 11
  169 1.1 11
  170 3.8 38
  171 0.43 4
  172 26.1 261
  173 7.6 76
  174 2.2 22
  175 0.27 3
  183 2.7 27
  184 2.2 22
  185 7.6 76
  186 1.63 16
  187 4.3 43
  188 5.4 54
  191 1.1 11
  197 0.22 2
  198 1.1 11
  199 4.9 49
  200 4.8 48
  201 0.27 3
  202 1.1 11
  211 3.8 38
  212 2.2 22
  213 4.46 45
  214 8.2 82
  215 6 60
  216 1.1 11
  217 0.11 1
  224 2.2 22
  225 6 60
  226 1.6 16
  227 0.6 6
  228 1.6 16
  229 1.1 11
  234 1.1 11
  235 0.11 1
  236 1.1 11
  237 1.1 11
  238 2.7 27
  239 0.11 1
  243 7.1 71
  244 1.1 11
  252 3.3 33
  253 0.49 5
  270 1.6 16
  271 4.9 49
  272 99.99 999
  273 2.93 29
  274 3.3 33
//