ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010060
RECORD_TITLE: 20-CARBOXY-11-HYDROXY-3-OXO-PREGNANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 20-CARBOXY-11-HYDROXY-3-OXO-PREGNANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H34O4
CH$EXACT_MASS: 362.24571
CH$SMILES: OC(=O)C(C)C(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C(O)3)C(C)(C2)C(CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H34O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)19(15)18(24)11-22(16,17)3/h12-13,15-19,24H,4-11H2,1-3H3,(H,25,26)/t12?,13?,15-,16+,17-,18?,19+,21-,22+/m0/s1
CH$LINK: INCHIKEY NCZFUIRADBGZAC-RCXLZMTBSA-N
AC$INSTRUMENT: JEOL JMS-D-300
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: splash10-0c0s-5943000000-dcb85e3fb3bf549e5dd2
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  41 28.5 285
  43 24.3 243
  53 11.6 116
  55 5.11 51
  67 29 290
  69 19.5 195
  77 14.3 143
  79 3.02 30
  81 62.7 627
  83 13.4 134
  84 9.9 99
  91 2.98 30
  93 40.3 403
  94 10.8 108
  95 35.2 352
  97 1.39 14
  105 34.8 348
  106 10.5 105
  107 44.8 448
  108 2.17 22
  109 33.1 331
  110 11.7 117
  111 13.4 134
  119 2.99 30
  120 12.8 128
  121 46.6 466
  122 26.3 263
  123 2.15 22
  124 19.1 191
  131 16.4 164
  133 24.9 249
  134 1.23 12
  135 22.7 227
  137 15.7 157
  143 9.3 93
  145 3 30
  146 11.7 117
  147 39.5 395
  148 10.4 104
  149 1.33 13
  157 11.7 117
  159 24.7 247
  160 10 100
  161 2.84 28
  163 13 130
  171 10.3 103
  173 16.6 166
  174 0.87 9
  177 14.2 142
  187 9.7 97
  189 11.8 118
  191 0.93 9
  199 15.2 152
  201 24.7 247
  203 8.6 86
  213 1 10
  215 11.3 113
  217 16.7 167
  218 8.4 84
  219 1.12 11
  229 15.9 159
  231 7.6 76
  233 9 90
  244 0.78 8
  247 31.4 314
  248 16.1 161
  253 28.4 284
  255 0.73 7
  260 9.2 92
  269 12.3 123
  270 31.7 317
  271 9.86 99
  272 24.4 244
  273 12.3 123
  274 7.7 77
  287 0.1 1
  288 6.9 69
  298 10.7 107
  300 9.2 92
  301 0.97 10
  316 24.6 246
  326 24.7 247
  327 8.2 82
  344 4.12 41
  345 11 110
  347 11 110
  362 99.99 999
  363 11 110
//
