ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009509
RECORD_TITLE: ESTRONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
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$LINK: CAS 53-16-7
CH$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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00di-2940000000-2d417e7ecb4a8b87b817
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  18 1.77 18
  27 4.41 44
  28 3.84 38
  29 4.25 43
  39 6.26 63
  40 1.37 14
  41 10.6 106
  42 1.83 18
  43 1.8 18
  51 2.36 24
  52 1.08 11
  53 4.89 49
  54 1.09 11
  55 7.7 77
  57 1.19 12
  63 1.67 17
  65 3.52 35
  66 1.2 12
  67 5.6 56
  68 1.27 13
  69 1.37 14
  77 7.83 78
  78 2.11 21
  79 6.17 62
  81 3.61 36
  82 1.09 11
  85 1.08 11
  89 1.64 16
  91 8.88 89
  92 2.36 24
  93 2.13 21
  95 1.61 16
  97 4.02 40
  102 1.3 13
  103 3.68 37
  104 1.19 12
  105 5.31 53
  107 8.14 81
  108 2.12 21
  115 12.09 121
  116 4.15 42
  117 4.05 41
  119 1.65 17
  120 7.3 73
  121 3.58 36
  123 1.95 20
  127 6.73 67
  128 6.65 67
  129 4.28 43
  130 1.19 12
  131 10.98 110
  132 4.28 43
  133 12.97 130
  134 2.02 20
  135 1.16 12
  139 1.07 11
  141 4.12 41
  142 1.28 13
  143 1.29 13
  144 9.81 98
  145 16.22 162
  146 29.86 299
  147 7.67 77
  148 1.08 11
  150 1.14 11
  152 2.17 22
  153 2.03 20
  154 1.11 11
  155 1.34 13
  157 12.85 129
  158 11.06 111
  159 16.93 169
  160 15.3 153
  161 2.38 24
  165 2.42 24
  167 1.11 11
  169 1.68 17
  170 5.26 53
  171 6.08 61
  172 22.34 223
  173 5.72 57
  174 1.52 15
  181 1.56 16
  182 1.05 11
  183 2.12 21
  184 2.14 21
  185 25.35 254
  186 10 100
  187 1.73 17
  195 1.17 12
  197 2.29 23
  198 1.6 16
  199 6.23 62
  200 2.37 24
  210 1.17 12
  211 4.72 47
  212 2.05 21
  213 17.31 173
  214 10.93 109
  215 1.83 18
  226 5.45 55
  227 2.4 24
  228 1.52 15
  237 1.88 19
  241 1.13 11
  242 4.84 48
  255 1.15 12
  268 1.17 12
  269 2.35 24
  270 99.99 999
  271 20.22 202
  272 2.51 25
//