ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003430
RECORD_TITLE: PREGESTERONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: PREGESTERONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₂
CH$EXACT_MASS: 314.22458
CH$SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: COMPTOX DTXSID3022370

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-024l-6923000000-639c7405f69825de7f90
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53 12.5 125
  55 26.5 265
  67 23.2 232
  71 11.2 112
  77 20.7 207
  79 32 320
  81 20.7 207
  85 1.08 11
  91 32.4 324
  93 24 240
  95 22.3 223
  105 2.28 23
  107 21.9 219
  109 17.1 171
  119 13.8 138
  121 1.73 17
  122 12.5 125
  123 16.7 167
  124 99.99 999
  125 1.4 14
  131 11.7 117
  133 19.8 198
  134 11 110
  135 1.48 15
  137 10.6 106
  145 10.6 106
  147 22.1 221
  149 1.4 14
  159 10.4 104
  173 11.9 119
  190 14 140
  191 2.76 28
  229 37.2 372
  230 10 100
  244 14.8 148
  272 4.83 48
  273 10.6 106
  314 97.2 972
  315 24.6 246
  316 5 50
//