ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010045
RECORD_TITLE: 7-HYDROXY-PREGNA-1,4-DIEN-3-ONE-20-CARBALDEHYDE; 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$NAME: 7-HYDROXY-PREGNA-1,4-DIEN-3-ONE-20-CARBALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30O3
CH$EXACT_MASS: 342.21949
CH$SMILES: O=CC(C)C([H])(C4)C(C)(C3)C([H])(C4)C([H])(C(O)1)C([H])(C3)C(C)(C=2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H30O3/c1-13(12-23)16-4-5-17-20-18(7-9-22(16,17)3)21(2)8-6-15(24)10-14(21)11-19(20)25/h6,8,10,12-13,16-20,25H,4-5,7,9,11H2,1-3H3/t13?,16-,17+,18+,19?,20+,21+,22-/m1/s1
CH$LINK: INCHIKEY XKNAFGDXOSIMKT-PZSYZHRISA-N
AC$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: splash10-00di-2900000000-3fa6b3eb8757849afb03
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  29 4.9 49
  39 1.98 20
  41 8.34 83
  43 4.47 45
  53 3.45 35
  55 10.26 103
  57 2.65 27
  65 2.03 20
  67 6.14 61
  69 5.01 50
  77 6.04 60
  79 7.45 75
  81 7.78 78
  83 2.83 28
  91 11.74 117
  92 3.97 40
  93 13.96 140
  94 2.95 30
  95 8.62 86
  105 8.29 83
  106 3.68 37
  107 10.24 102
  108 5.42 54
  109 6.26 63
  115 2.22 22
  117 3.64 36
  118 3.17 32
  119 6.18 62
  120 3.17 32
  121 25.53 255
  122 99.99 999
  123 12.02 120
  124 2.5 25
  129 2.5 25
  131 7.66 77
  132 3.53 35
  133 12.88 129
  134 5.84 58
  135 10.49 105
  136 2.01 20
  143 3.61 36
  144 1.75 18
  145 10.49 105
  146 3.92 39
  147 8.01 80
  148 2.17 22
  149 2.17 22
  150 22.97 230
  151 25.98 260
  152 3.62 36
  157 2.9 29
  158 2.26 23
  159 7.04 70
  160 26.23 262
  161 9.57 96
  162 2.22 22
  163 4.39 44
  171 5.46 55
  172 4 40
  173 8.84 88
  174 5.37 54
  175 5.01 50
  185 3.76 38
  186 1.39 14
  187 1.62 16
  189 1.95 20
  203 2.12 21
  225 2.65 27
  251 2.5 25
  267 3.09 31
  268 5.36 54
  324 7.07 71
  342 1.59 16
//
