ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005735
RECORD_TITLE: 17-ALPHA-HYDROXYPROGESTERONE; 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$NAME: 17-ALPHA-HYDROXYPROGESTERONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.21949
CH$SMILES: O=C(C4)C([H])=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(O)(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H30O3/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/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 604-09-1
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N
CH$LINK: COMPTOX DTXSID6040747

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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-002o-9651000000-b44110f9abcffa42ce35
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  14 1.48 15
  15 5.41 54
  17 1.25 13
  18 6.11 61
  26 2.01 20
  27 8.45 85
  28 4.87 49
  29 10.87 109
  38 1 10
  39 12.36 124
  40 3.02 30
  41 28.8 288
  42 4.11 41
  43 99.99 999
  44 4.09 41
  45 3.31 33
  50 1.36 14
  51 3.47 35
  52 2.51 25
  53 13.04 130
  54 2.79 28
  55 25.73 257
  56 2.05 21
  57 4.06 41
  58 9.13 91
  59 3.71 37
  63 1.48 15
  64 0.72 7
  65 7.98 80
  66 3.7 37
  67 20.96 210
  68 3.71 37
  69 6.73 67
  70 0.9 9
  71 6.09 61
  72 1.12 11
  77 20.55 206
  78 6.28 63
  79 30.71 307
  80 4.86 49
  81 14.82 148
  82 2.31 23
  83 7.09 71
  84 1.09 11
  85 2.12 21
  86 0.96 10
  87 8.62 86
  88 0.74 7
  89 0.94 9
  90 0.58 6
  91 34.19 342
  92 6.25 63
  93 20.21 202
  94 5.04 50
  95 15.03 150
  96 3.24 32
  97 20.46 205
  98 1.81 18
  99 1.34 13
  100 1.85 19
  101 0.74 7
  102 0.72 7
  103 3.26 33
  104 2.43 24
  105 23.27 233
  106 5.49 55
  107 17.14 171
  108 5.47 55
  109 15.8 158
  110 3.24 32
  111 3.83 38
  112 0.5 5
  113 1.57 16
  114 0.36 4
  115 5.72 57
  116 2.57 26
  117 8.74 87
  118 2.78 28
  119 14.33 143
  120 5.96 60
  121 17.35 174
  122 9.37 94
  123 18.75 188
  124 14.2 142
  125 2.49 25
  127 1.49 15
  128 4.3 43
  129 6.27 63
  130 3.1 31
  131 11.27 113
  132 3.09 31
  133 4.86 49
  138 1.22 12
  141 2.7 27
  142 2.12 21
  143 5.7 57
  144 2.75 28
  145 22.34 223
  146 4.86 49
  147 14.17 142
  148 6.81 68
  149 7.57 76
  150 1.77 18
  151 1.1 11
  155 3.12 31
  156 1.49 15
  157 5.01 50
  158 1.99 20
  159 9.41 94
  160 3.15 32
  161 7.16 72
  162 2.96 30
  163 3.41 34
  164 0.75 8
  165 1.52 15
  169 3.31 33
  170 1.43 14
  171 6.41 64
  172 2.31 23
  173 8.73 87
  174 5.44 54
  175 4 40
  176 1.46 15
  177 1.45 15
  183 2.94 29
  184 1.67 17
  185 4.65 47
  186 2.31 23
  187 6.37 64
  188 2.18 22
  189 3.78 38
  190 1.05 11
  191 1.2 12
  195 1.97 20
  196 0.77 8
  197 1.65 17
  198 1.26 13
  199 3.5 35
  200 2.88 29
  201 5.73 57
  202 2.67 27
  203 1.64 16
  209 1.89 19
  210 0.8 8
  211 7.92 79
  212 2.06 21
  213 5.51 55
  214 2.52 25
  215 3.19 32
  216 1.74 17
  217 1.66 17
  225 2.42 24
  226 2.75 28
  227 6.48 65
  228 4.06 41
  229 53.3 533
  230 10.16 102
  231 1.87 19
  241 1.58 16
  242 6.84 68
  243 8.47 85
  244 18.67 187
  245 5.87 59
  246 0.9 9
  251 3.89 39
  252 1.37 14
  253 0.97 10
  268 0.84 8
  269 21.97 220
  270 5.01 50
  271 1.35 14
  272 0.83 8
  273 0.58 6
  279 1.22 12
  284 0.64 6
  285 1.17 12
  286 1.88 19
  287 96.75 968
  288 20.3 203
  289 2.48 25
  295 0.43 4
  297 1.89 19
  298 0.59 6
  302 2.97 30
  303 0.72 7
  312 7.66 77
  313 2.6 26
  314 0.74 7
  315 3.44 34
  316 0.9 9
  330 40.78 408
  331 20.2 202
  332 3.87 39
//