ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011653
RECORD_TITLE: 17ALPHA-HYDROXYPREGNENOLONE; 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$NAME: 17ALPHA-HYDROXYPREGNENOLONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₂O₃
CH$EXACT_MASS: 332.23514
CH$SMILES: [H]C(O)(C4)CC(=C([H])3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS 19454-90-1
CH$LINK: NIKKAJI J22.718H
CH$LINK: INCHIKEY JERGUCIJOXJXHF-TVWVXWENSA-N
CH$LINK: COMPTOX DTXSID20894988

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$SPLASH: splash10-0ff0-3792000000-974e157d4c25e376b004
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
  18 2.81 28
  27 1.41 14
  28 1.08 11
  29 3.06 31
  39 1.92 19
  41 10.26 103
  43 26.3 263
  44 1.05 11
  45 1.02 10
  53 4.01 40
  55 10.8 108
  57 4.18 42
  59 1.06 11
  65 2.44 24
  67 9.97 100
  68 1.58 16
  69 4.04 40
  71 2.68 27
  77 7.89 79
  78 1.96 20
  79 14.02 140
  80 1.85 19
  81 16.69 167
  82 1.75 18
  83 3.1 31
  85 2.38 24
  87 5.42 54
  91 19.42 194
  92 3.72 37
  93 14.82 148
  94 2.96 30
  95 11.49 115
  96 1.52 15
  97 4.92 49
  100 2.11 21
  103 1.78 18
  104 1.43 14
  105 19.84 198
  106 4.13 41
  107 15.93 159
  108 3.91 39
  109 6.84 68
  110 1.25 13
  111 1.77 18
  115 3.34 33
  116 2.14 21
  117 8.3 83
  118 3.3 33
  119 16.07 161
  120 6.15 62
  121 9.87 99
  122 2.19 22
  123 4.08 41
  124 1.1 11
  125 1.5 15
  128 3.44 34
  129 6.22 62
  130 2.69 27
  131 13.44 134
  132 3.85 39
  133 18.92 189
  134 3.93 39
  135 7.27 73
  136 1.34 13
  137 2.55 26
  141 2.68 27
  142 2.22 22
  143 14.06 141
  144 4.55 46
  145 23.11 231
  146 5.07 51
  147 13.04 130
  148 3.42 34
  149 4.12 41
  151 4.38 44
  155 3.24 32
  156 1.98 20
  157 15.27 153
  158 7.75 78
  159 22.62 226
  160 5.01 50
  161 8.07 81
  162 1.64 16
  163 6.04 60
  164 1.15 12
  165 1.33 13
  169 4.18 42
  170 1.55 16
  171 13.93 139
  172 4.16 42
  173 10.66 107
  174 2.95 30
  175 6 60
  176 2.02 20
  177 2.55 26
  181 1.13 11
  183 5.51 55
  184 1.9 19
  185 11.59 116
  186 5.38 54
  187 6.89 69
  188 2.02 20
  189 4.23 42
  190 1.29 13
  191 1.47 15
  195 1.66 17
  197 11.95 120
  198 3.67 37
  199 7.65 77
  200 2.16 22
  201 3.97 40
  202 1.64 16
  203 2.35 24
  207 1.05 11
  209 2.02 20
  211 13.17 132
  212 3.82 38
  213 43.86 439
  214 9.03 90
  215 8.17 82
  216 1.92 19
  217 2.16 22
  221 1.19 12
  223 1.79 18
  224 1.16 12
  225 6.33 63
  226 6.09 61
  227 16.13 161
  228 13.56 136
  229 12.34 123
  230 2.69 27
  231 16.52 165
  232 6.11 61
  233 1.64 16
  237 1.97 20
  238 1.69 17
  239 1.91 19
  241 1.72 17
  242 1.33 13
  243 1.92 19
  244 9.26 93
  245 27.48 275
  246 13.56 136
  247 2.45 25
  251 1.19 12
  253 68.64 686
  254 14.59 146
  255 4.46 45
  256 1.35 14
  257 1.17 12
  258 1.58 16
  263 4.14 41
  269 2.75 28
  270 1.59 16
  271 82.23 822
  272 16.95 170
  273 4.8 48
  274 1.55 16
  281 9.99 100
  282 2.16 22
  286 1.9 19
  287 3.79 38
  288 1.62 16
  289 51.81 518
  290 10.37 104
  291 1.57 16
  296 3.57 36
  297 1.14 11
  298 1.07 11
  299 10.72 107
  300 2.36 24
  304 2 20
  314 7.98 80
  315 1.88 19
  316 1.8 18
  317 2.09 21
  332 99.99 999
  333 23.3 233
  334 4.28 43
//