ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011410
RECORD_TITLE: ESTRONE; 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$NAME: ESTRONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.16198
CH$SMILES: Oc(c4)cc(C3)c(c4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N
CH$LINK: COMPTOX DTXSID4022367

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$SPLASH: splash10-00di-0980000000-5b293db89a0f2efeb784
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  55 1.18 12
  81 1.29 13
  95 1.09 11
  97 3.5 35
  105 1.81 18
  107 3 30
  108 1.52 15
  120 6.18 62
  121 2.27 23
  123 1.96 20
  131 1.88 19
  132 1.15 12
  133 7.45 75
  134 1.27 13
  135 1.17 12
  144 2.11 21
  145 7.96 80
  146 24.29 243
  147 6.83 68
  148 1.06 11
  150 1.08 11
  157 5.2 52
  158 6.55 66
  159 10.92 109
  160 12.74 127
  161 1.86 19
  170 3.66 37
  171 3.21 32
  172 19.83 198
  173 4.41 44
  174 1.35 14
  185 25.54 255
  186 8.68 87
  187 1.18 12
  197 1.22 12
  198 1.14 11
  199 4.29 43
  200 1.9 19
  211 3.9 39
  212 1.6 16
  213 16.31 163
  214 9.91 99
  215 1.44 14
  226 5.23 52
  227 2.09 21
  228 1.67 17
  237 1.97 20
  241 1.32 13
  242 4.79 48
  255 1.14 11
  269 2.33 23
  270 99.99 999
  271 20.16 202
  272 2.68 27
//