ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004123
RECORD_TITLE: ESTRADIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ESTRADIOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₄O₂
CH$EXACT_MASS: 272.17763
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/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N
CH$LINK: COMPTOX DTXSID0020573

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-00di-3940000000-f3692a81f624f15d3e0b
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  17 6.8 68
  18 33 330
  27 2.8 28
  28 4.3 43
  29 3.8 38
  39 3.4 34
  41 10.8 108
  43 0.69 7
  51 1.5 15
  53 4.4 44
  55 10.5 105
  57 0.37 4
  65 2.7 27
  67 4.8 48
  68 1.6 16
  69 0.33 3
  71 1.7 17
  77 7.6 76
  78 1.8 18
  79 0.69 7
  81 5.3 53
  83 2.1 21
  91 9 90
  92 0.21 2
  93 5.7 57
  94 2 20
  95 4.7 47
  97 0.25 3
  99 1.4 14
  103 2.8 28
  104 1.3 13
  105 0.64 6
  106 1.7 17
  107 14.2 142
  108 4.9 49
  109 0.23 2
  110 1.9 19
  111 1.3 13
  114 1.5 15
  115 0.85 9
  116 3.2 32
  117 3.9 39
  119 2.2 22
  120 0.69 7
  121 8.2 82
  122 1.3 13
  123 1.4 14
  127 0.71 7
  128 4.8 48
  129 3.4 34
  131 10.6 106
  132 0.53 5
  133 24.8 248
  134 4.9 49
  135 1.6 16
  141 0.4 4
  143 1.4 14
  144 10.3 103
  145 18.9 189
  146 3.05 31
  147 11.1 111
  148 1.5 15
  151 2 20
  152 0.15 2
  153 1.4 14
  157 12.9 129
  158 13.3 133
  159 2.68 27
  160 39.8 398
  161 5.6 56
  165 1.7 17
  169 0.14 1
  170 2.9 29
  171 7.1 71
  172 30.7 307
  173 0.84 8
  174 1.5 15
  175 4.8 48
  183 2.7 27
  184 0.23 2
  185 10.1 101
  186 15.6 156
  187 3.4 34
  188 0.38 4
  197 3.4 34
  198 1.8 18
  199 6 60
  200 0.4 4
  201 2.4 24
  211 3.5 35
  212 1.9 19
  213 4 40
  214 7.3 73
  215 5.6 56
  225 2.3 23
  226 0.35 4
  227 1.4 14
  228 4.8 48
  239 1.9 19
  244 0.36 4
  253 2.5 25
  254 1.4 14
  270 2.1 21
  271 0.23 2
  272 99.99 999
  273 19.3 193
  274 2.5 25
//