ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009702
RECORD_TITLE: PREGNANEDIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: PREGNANEDIOL
CH$NAME: 5BETA-PREGNANE-3ALPHA,20ALPHA-DIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₆O₂
CH$EXACT_MASS: 320.27153
CH$SMILES: OC(C4)CC([H])(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)O)C1
CH$IUPAC: InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
CH$LINK: INCHIKEY YWYQTGBBEZQBGO-WDDCBOSHSA-N

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$SPLASH: splash10-0159-0590000000-93f4c790c6f33122078d
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  45 1.05 11
  55 1 10
  67 1.77 18
  68 1.68 17
  69 1.84 18
  79 1.22 12
  80 1.18 12
  81 7.56 76
  82 1.66 17
  83 2.02 20
  91 1.21 12
  92 1.26 13
  93 5.78 58
  94 6.16 62
  95 10.59 106
  96 1.6 16
  97 1.64 16
  105 6.13 61
  106 6.62 66
  107 11.09 111
  108 11.04 110
  109 7.55 76
  110 1.55 16
  111 1.59 16
  118 1.8 18
  119 5.64 56
  120 9.15 92
  121 9.97 100
  122 10.65 107
  123 4.56 46
  124 2.7 27
  125 1.17 12
  131 2.08 21
  132 1.78 18
  133 7.42 74
  134 5.33 53
  135 10.64 106
  136 3.89 39
  137 2.03 20
  145 6.33 63
  146 2.33 23
  147 11.3 113
  148 6.45 65
  149 11.38 114
  150 2.21 22
  151 1.13 11
  159 8.24 82
  160 5.16 52
  161 13.43 134
  162 25.57 256
  163 8.01 80
  164 1.35 14
  165 8.25 83
  166 2.78 28
  173 6.37 64
  174 8.31 83
  175 10.57 106
  176 6.27 63
  177 2.49 25
  178 1.1 11
  187 4.71 47
  188 5.11 51
  189 4.31 43
  190 2.66 27
  191 1.4 14
  192 2.1 21
  199 2.52 25
  200 1.54 15
  201 15.95 160
  202 5.03 50
  203 4.14 41
  204 1.21 12
  205 1.06 11
  206 3.06 31
  213 3.83 38
  214 2.11 21
  215 35.49 355
  216 99.99 999
  217 22.66 227
  218 3.58 36
  219 3.97 40
  220 1.14 11
  227 1.96 20
  228 2.42 24
  229 10.55 106
  230 11.8 118
  231 3.77 38
  232 2.46 25
  233 25.14 251
  234 84.01 840
  235 15.11 151
  236 1.74 17
  241 1.76 18
  242 1.36 14
  243 5.81 58
  244 2.02 20
  245 1.31 13
  246 5.91 59
  247 2.5 25
  248 4.12 41
  255 1.88 19
  257 7.45 75
  258 2.62 26
  259 1.42 14
  260 1.28 13
  261 3.57 36
  269 14.32 143
  270 3.19 32
  273 1.97 20
  274 2.08 21
  284 16.41 164
  285 4.18 42
  287 14.22 142
  288 3.4 34
  302 27.81 278
  303 6.66 67
//