ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010068
RECORD_TITLE: 7,12-DIHYDROXYPREGNA-1,4-DIENE-3-ONE-20-CARBOXYLIC ACID; 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$NAME: 7,12-DIHYDROXYPREGNA-1,4-DIENE-3-ONE-20-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.20932
CH$SMILES: OC(=O)C(C)C([H])(C4)C(C)(C(O)3)C([H])(C4)C([H])(C(O)1)C([H])(C3)C(C)(C=2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11?,14-,15+,16+,17?,18?,19+,21+,22-/m1/s1
CH$LINK: INCHIKEY RIPUUOOMDLZCBV-IRZBZXEOSA-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$SPLASH: splash10-00xr-2940000000-ba15df7d17bb4905c4a1
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  29 1.5 15
  39 3.4 34
  41 15 150
  53 0.71 7
  55 18.5 185
  57 4.9 49
  65 5 50
  67 1.13 11
  69 7.7 77
  71 3.5 35
  74 2.4 24
  75 1.64 16
  78 3.7 37
  79 16.3 163
  80 4 40
  81 2.05 21
  82 2.5 25
  83 3.9 39
  91 27.9 279
  92 0.6 6
  93 19.3 193
  94 4.6 46
  95 10.6 106
  96 0.17 2
  97 5.9 59
  99 2.7 27
  103 3.9 39
  104 0.19 2
  105 20.5 205
  106 7.1 71
  107 23.4 234
  108 0.82 8
  109 15.6 156
  110 2.2 22
  111 2.5 25
  115 0.87 9
  116 3.7 37
  117 8.7 87
  118 2.9 29
  119 1.35 14
  120 7.3 73
  121 61.8 618
  122 87.7 877
  123 1.55 16
  124 9.1 91
  125 3.1 31
  127 2.8 28
  128 0.76 8
  129 8.7 87
  130 4.2 42
  131 23 230
  132 2.35 24
  133 49.3 493
  134 13.4 134
  135 11.8 118
  136 0.22 2
  137 5.3 53
  139 1.6 16
  141 4.6 46
  142 0.3 3
  143 15.8 158
  144 6 60
  145 14.2 142
  146 0.61 6
  147 12.4 124
  148 5 50
  149 6.3 63
  150 1.5 15
  151 16.1 161
  152 4.2 42
  153 6.5 65
  154 0.12 1
  155 4.1 41
  156 2.1 21
  157 2.9 29
  158 1.31 13
  159 18.5 185
  160 9.7 97
  161 27.3 273
  162 0.44 4
  163 3 30
  165 8.7 87
  166 3.3 33
  167 0.36 4
  168 1.4 14
  169 3 30
  170 2.4 24
  171 1.58 16
  172 7.7 77
  173 15 150
  174 9.1 91
  175 0.62 6
  176 2.2 22
  177 4 40
  178 2.3 23
  179 0.64 6
  180 2.1 21
  181 3.2 32
  182 1.5 15
  183 0.43 4
  184 3.3 33
  185 5.6 56
  186 1.5 15
  187 0.23 2
  188 2.2 22
  189 9.8 98
  190 1.8 18
  191 0.26 3
  193 1.8 18
  195 4 40
  196 1.5 15
  197 0.41 4
  198 1.8 18
  199 3.4 34
  200 1.7 17
  201 0.15 2
  202 2.3 23
  203 1.9 19
  204 1.2 12
  205 0.63 6
  206 6.9 69
  207 6.2 62
  208 2.1 21
  209 0.58 6
  210 4.6 46
  211 5 50
  212 1.6 16
  213 0.24 2
  217 13.6 136
  218 2.4 24
  219 1.8 18
  221 0.33 3
  223 10.8 108
  224 4.9 49
  225 4.2 42
  231 0.13 1
  233 1.7 17
  234 1.5 15
  235 18.3 183
  236 0.51 5
  237 7.3 73
  238 13.6 136
  239 8.2 82
  240 0.16 2
  241 2.1 21
  247 3.3 33
  249 14.2 142
  250 0.48 5
  251 3.1 31
  253 2.5 25
  263 2.2 22
  264 2.33 23
  265 99.99 999
  266 23.3 233
  267 15.8 158
  268 0.24 2
  277 1.9 19
  281 1.4 14
  282 2.2 22
  283 0.74 7
  284 1.7 17
  292 1.7 17
  310 4.1 41
  320 0.3 3
  321 1.1 11
  323 6.4 64
  324 2.4 24
  325 0.12 1
  338 27.5 275
  339 7.1 71
  340 3.2 32
  356 2.77 28
  357 5.9 59
//