ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009694
RECORD_TITLE: ALDOSTERONE; 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$NAME: ALDOSTERONE
CH$NAME: 11BETA,21-DIHYDROXY-3,20-DIOXOPREGN-4-ENE-18-AL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.19367
CH$SMILES: OCC(=O)C([H])(C4)C(C=O)(C3)C([H])(C4)C([H])(C1)C([H])(C([H])(O)3)C(C)(C2)C(=C([H])C(=O)C2)C1
CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N
CH$LINK: COMPTOX DTXSID7022419

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$SPLASH: splash10-06si-0694000000-60e1d35ad11d153b5152
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  43 1.16 12
  55 1.09 11
  59 1.44 14
  67 2.16 22
  79 3.31 33
  81 3.7 37
  83 1.65 17
  89 1.23 12
  91 3.01 30
  93 7.68 77
  94 1.51 15
  95 5.82 58
  96 1.74 17
  97 2.24 22
  105 7.73 77
  106 1.84 18
  107 7.38 74
  108 1.96 20
  109 6.24 62
  110 2.11 21
  111 2.87 29
  117 3.22 32
  118 1.29 13
  119 6 60
  120 2.01 20
  121 8.06 81
  122 6.12 61
  123 10.82 108
  124 11.9 119
  125 2.27 23
  129 5.06 51
  130 2.99 30
  131 27.26 273
  132 5.07 51
  133 10.83 108
  134 4.15 42
  135 5.04 50
  136 3.53 35
  137 4.49 45
  138 8.39 84
  143 4.82 48
  144 2.19 22
  145 7.96 80
  146 3.21 32
  147 9.65 97
  148 3.92 39
  149 5.33 53
  150 1.43 14
  151 1.18 12
  154 1.16 12
  155 3.23 32
  156 1.16 12
  157 4.78 48
  158 1.96 20
  159 9.6 96
  160 5.26 53
  161 24.06 241
  162 10.88 109
  163 8.38 84
  164 1.71 17
  165 2.92 29
  167 1.37 14
  169 2.75 28
  170 1.11 11
  171 3.76 38
  172 2.83 28
  173 11.37 114
  174 5.91 59
  175 7.72 77
  176 4.38 44
  177 2.93 29
  181 2.75 28
  182 1 10
  183 2.6 26
  184 1.02 10
  185 3.53 35
  186 1.62 16
  187 2.97 30
  188 1.72 17
  189 3.98 40
  190 1.31 13
  191 1.73 17
  193 1.7 17
  195 3.84 38
  196 1.45 15
  197 5.33 53
  198 2.02 20
  199 3.52 35
  200 1.97 20
  201 2.9 29
  202 1.19 12
  203 1.35 14
  205 1.01 10
  207 1.32 13
  209 2.95 30
  210 1.58 16
  211 6.85 69
  212 2.3 23
  213 9.71 97
  214 2.34 23
  215 1.41 14
  217 1.15 12
  219 1 10
  221 1.49 15
  223 2.12 21
  224 1.27 13
  225 3.3 33
  226 2.85 29
  227 4.67 47
  228 4.19 42
  229 1.52 15
  235 2.07 21
  236 1.75 18
  237 12.13 121
  238 3.59 36
  239 4.63 46
  240 2.13 21
  241 6.68 67
  242 1.78 18
  243 1.41 14
  246 1 10
  247 2.75 28
  249 1.09 11
  251 1.74 17
  252 1.69 17
  253 5.92 59
  254 6.67 67
  255 75.83 758
  256 19.14 191
  257 4.47 45
  258 1.15 12
  263 1.17 12
  265 5.72 57
  266 2.71 27
  267 3.43 34
  268 2.39 24
  269 3.72 37
  270 1.78 18
  271 2.13 21
  272 4.16 42
  273 1.53 15
  278 2.66 27
  279 1.12 11
  281 9.31 93
  282 5.3 53
  283 99.99 999
  284 29.28 293
  285 7.75 78
  286 2.67 27
  288 1.58 16
  293 3.2 32
  294 1.18 12
  295 1.6 16
  296 30.68 307
  297 7.85 79
  298 3.58 36
  299 10.67 107
  300 10.41 104
  301 3.19 32
  306 1.04 10
  309 7.88 79
  310 2.08 21
  311 50.78 508
  312 12.16 122
  313 9.75 98
  314 45.7 457
  315 10.39 104
  316 1.95 20
  324 14.19 142
  325 3.8 38
  326 1.6 16
  327 4.11 41
  328 1.16 12
  329 22.64 226
  330 5.79 58
  331 1.21 12
  342 14.38 144
  343 3.76 38
  344 1.34 13
  360 1.36 14
//