ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011650
RECORD_TITLE: ETHISTERONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHISTERONE
CH$NAME: 17ALPHA-ETHYNYLTESTOSTERONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.20893
CH$SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C#C)C1
CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 434-03-7
CH$LINK: NIKKAJI J5.729K
CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N
CH$LINK: COMPTOX DTXSID2023016

AC$INSTRUMENT: HITACHI M-2500
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03di-3952000000-9a0346ae86fbbfdc4aa9
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  18 2.2 22
  27 1.87 19
  28 1.21 12
  29 2.17 22
  39 3.98 40
  40 1.13 11
  41 8.47 85
  43 3.23 32
  51 1.32 13
  53 5.89 59
  54 1.03 10
  55 7.92 79
  65 3.67 37
  66 1.44 14
  67 8.79 88
  68 2.61 26
  69 2 20
  77 10.07 101
  78 2.48 25
  79 14.62 146
  80 2.2 22
  81 7.86 79
  82 1.16 12
  83 1.94 19
  87 1.03 10
  91 16.65 167
  92 3.1 31
  93 10.98 110
  94 2.78 28
  95 8.54 85
  96 1.88 19
  97 5.35 54
  103 1.97 20
  104 1.36 14
  105 13.05 131
  106 4.68 47
  107 11.24 112
  108 4.49 45
  109 8.88 89
  110 3.04 30
  111 2.47 25
  115 3.2 32
  116 1.48 15
  117 5.56 56
  118 2.51 25
  119 10.37 104
  120 6.74 67
  121 15.8 158
  122 11.07 111
  123 13.29 133
  124 30.38 304
  125 3.4 34
  128 2.51 25
  129 3.85 39
  130 1.54 15
  131 7.41 74
  132 2.82 28
  133 8.64 86
  134 6 60
  135 8.34 83
  136 7.03 70
  137 8.08 81
  138 2.4 24
  141 1.72 17
  142 1.5 15
  143 4.21 42
  144 2.09 21
  145 7.01 70
  146 3.55 36
  147 8.24 82
  148 14.1 141
  149 11.08 111
  150 2.71 27
  151 1.02 10
  155 2.92 29
  156 1.66 17
  157 4.17 42
  158 2.04 20
  159 7.75 78
  160 4.55 46
  161 9.72 97
  162 4.76 48
  163 6.47 65
  164 1.41 14
  169 2.39 24
  170 2.55 26
  171 6.65 67
  172 2.85 29
  173 7.3 73
  174 5.38 54
  175 5.99 60
  176 4.03 40
  177 4.2 42
  178 1.31 13
  181 1.06 11
  183 2.22 22
  184 2.08 21
  185 4.49 45
  186 2.29 23
  187 8.87 89
  188 6.93 69
  189 15.8 158
  190 4.43 44
  191 2.08 21
  195 1.39 14
  197 2.15 22
  198 1.93 19
  199 3.2 32
  200 3.41 34
  201 5.71 57
  202 4.64 46
  203 2.83 28
  209 2.1 21
  210 1.05 11
  211 5.22 52
  212 1.8 18
  213 6.46 65
  214 2.83 28
  215 3.42 34
  216 1.73 17
  217 2.08 21
  223 2.11 21
  224 1.47 15
  225 1.96 20
  226 3.99 40
  227 10.01 100
  228 3.39 34
  229 22.22 222
  230 4.75 48
  231 4.2 42
  232 1.5 15
  237 3.1 31
  238 1.75 18
  239 1.9 19
  240 1.42 14
  241 1.79 18
  242 10.77 108
  243 2.95 30
  244 5.54 55
  245 32.21 322
  246 5.97 60
  251 2.4 24
  252 2.56 26
  253 1.25 13
  255 2.95 30
  256 1.23 12
  261 1.18 12
  265 1.15 12
  266 1.92 19
  269 2.67 27
  270 9.52 95
  271 2.16 22
  279 10.7 107
  280 2.31 23
  283 2.8 28
  284 3.8 38
  294 4.28 43
  295 2.23 22
  297 26.29 263
  298 5.93 59
  312 99.99 999
  313 23.41 234
  314 4.21 42
//