ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005443
RECORD_TITLE: ESTRONE METHYL ETHER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HIRAMA M, TOHOKU UNIV. FACULTY OF SCIENCE DEPT. OF CHEMISTRY YUKIBUNSEKI
LICENSE: CC BY-NC-SA

CH$NAME: ESTRONE METHYL ETHER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₄O₂
CH$EXACT_MASS: 284.17763
CH$SMILES: COc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N
CH$LINK: COMPTOX DTXSID40167368

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001s-4970000000-8607a07bf1d601109464
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  17 2.7 27
  18 36.1 361
  28 32.6 326
  32 0.6 6
  40 1.1 11
  43 7.6 76
  44 1.1 11
  56 0.11 1
  57 1.6 16
  58 2.7 27
  69 1.6 16
  81 0.13 1
  93 1.6 16
  97 4.9 49
  105 1.1 11
  107 0.2 2
  117 2 20
  121 2.7 27
  122 2 20
  123 0.16 2
  129 1.6 16
  134 9.2 92
  135 2.2 22
  145 0.33 3
  147 5.4 54
  148 1.6 16
  149 1.6 16
  150 0.16 2
  158 2.7 27
  159 10.9 109
  160 31.5 315
  161 0.65 7
  162 1.6 16
  171 5.4 54
  172 3.8 38
  173 0.78 8
  174 8.7 87
  175 1.6 16
  184 6.5 65
  185 0.33 3
  186 27.7 277
  187 7.6 76
  188 2.2 22
  197 0.13 1
  199 55.4 554
  200 10.9 109
  201 2.2 22
  211 0.16 2
  213 3.3 33
  225 2.2 22
  226 1.1 11
  227 0.87 9
  228 5.4 54
  240 2.2 22
  241 1.6 16
  242 0.11 1
  251 1.2 12
  253 1.2 12
  256 5.5 55
  267 0.16 2
  269 1.6 16
  282 2.2 22
  283 2.7 27
  284 99.99 999
  285 25 250
  286 3.3 33
//