ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010046
RECORD_TITLE: 7-HYDROXY-PREGNA-4-ENE-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$NAME: 7-HYDROXY-PREGNA-4-ENE-3-ONE-20-CARBALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: O=CC(C)C([H])(C4)C(C)(C3)C([H])(C4)C([H])(C(O)1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
CH$IUPAC: InChI=1S/C22H32O3/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/h10,12-13,16-20,25H,4-9,11H2,1-3H3/t13?,16-,17+,18+,19?,20+,21+,22-/m1/s1
CH$LINK: INCHIKEY ALHATGQVHVESGQ-PZSYZHRISA-N
AC$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-3901000000-3d6b82a430e463577da1
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  27 1.12 11
  29 3.65 37
  39 1.86 19
  41 10.3 103
  43 6.9 69
  44 3.51 35
  53 3.68 37
  55 13.4 134
  57 1.88 19
  67 8.12 81
  69 3.29 33
  77 5.66 57
  79 9.15 92
  80 1.33 13
  81 9.21 92
  82 1.52 15
  83 2.01 20
  91 9.07 91
  92 1.47 15
  93 9.76 98
  94 1.94 19
  95 10.02 100
  97 1.37 14
  105 7.06 71
  106 2.32 23
  107 7.39 74
  108 2.23 22
  109 9.3 93
  110 1.69 17
  111 1.14 11
  117 2.72 27
  119 6.52 65
  120 2.62 26
  121 4.52 45
  122 10.92 109
  123 19.16 192
  124 99.99 999
  125 10.55 106
  128 1.22 12
  129 2.29 23
  131 4.55 46
  132 2.29 23
  133 6.37 64
  134 3.33 33
  135 7.98 80
  136 3.11 31
  137 3 30
  143 2.43 24
  145 5.37 54
  146 2.02 20
  147 4.23 42
  148 1.77 18
  149 1.77 18
  152 5.04 50
  155 1.25 13
  157 2.01 20
  159 2.81 28
  160 1.45 15
  161 4.52 45
  162 4.14 41
  163 2.88 29
  169 0.9 9
  171 1.93 19
  173 3.79 38
  174 4.44 44
  175 3.68 37
  176 1.36 14
  183 1.07 11
  185 2.62 26
  187 1.01 10
  189 0.95 10
  199 1.71 17
  203 1.03 10
  227 3.19 32
  253 1.36 14
  268 1.69 17
  269 1.69 17
  284 1.69 17
  288 13.87 139
  289 2.53 25
  311 1.55 16
  316 5.48 55
  326 9.24 92
  327 1.88 19
  344 17.87 179
  345 4.8 48
//
