ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006236
RECORD_TITLE: ETHYNYL-ESTRADIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: ETHYNYL-ESTRADIOL
CH$NAME: 19-NORPREGNA-1,3,5(10)-TRIEN-20-YNE-3,17-DIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₄O₂
CH$EXACT_MASS: 296.17763
CH$SMILES: Oc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C#C)C1
CH$IUPAC: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
CH$LINK: INCHIKEY BFPYWIDHMRZLRN-SLHNCBLASA-N
CH$LINK: COMPTOX DTXSID5020576

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$SPLASH: splash10-03di-0890000000-5219bc8ac1212313c9c0
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  55 1.19 12
  67 0.92 9
  68 1.25 13
  69 1.16 12
  79 1.27 13
  81 2.29 23
  91 1.27 13
  93 1.85 19
  94 0.83 8
  95 1.93 19
  97 1.49 15
  105 1.71 17
  106 0.52 5
  107 4.49 45
  108 1.84 18
  109 0.84 8
  116 0.56 6
  117 1.04 10
  118 0.45 5
  119 1.07 11
  120 3.02 30
  121 4.17 42
  122 1.16 12
  123 1.15 12
  124 9.49 95
  125 1 10
  131 2.54 25
  132 1.87 19
  133 17.09 171
  134 2.65 27
  135 1.24 12
  136 5.76 58
  137 2.53 25
  144 2.61 26
  145 8.53 85
  146 11.69 117
  147 4.79 48
  148 0.7 7
  149 0.53 5
  150 1.03 10
  157 6.37 64
  158 7.39 74
  159 16.27 163
  160 36.26 363
  161 6.5 65
  162 0.86 9
  170 1.89 19
  171 3.94 39
  172 12.05 121
  173 5.5 55
  174 1.3 13
  175 0.54 5
  183 1.52 15
  184 1.46 15
  185 6.44 64
  186 4.85 49
  187 1.1 11
  195 1.2 12
  196 1.16 12
  197 2.79 28
  198 2.25 23
  199 3.95 40
  200 3.26 33
  208 1.13 11
  209 1.45 15
  210 2.3 23
  211 5.35 54
  212 2.61 26
  213 99.99 999
  214 17.16 172
  215 4.2 42
  223 1.05 11
  224 1.43 14
  225 1.56 16
  226 3.47 35
  227 1.42 14
  228 15.9 159
  229 3.16 32
  235 0.79 8
  236 1.11 11
  237 1.36 14
  239 2.98 30
  240 0.9 9
  249 0.72 7
  250 2.01 20
  251 0.64 6
  253 1.05 11
  254 0.62 6
  263 1.15 12
  268 2.09 21
  269 0.61 6
  270 8.67 87
  271 1.8 18
  278 1.43 14
  280 0.6 6
  281 0.86 9
  296 40.22 402
  297 8.9 89
  298 1.12 11
//