ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001267
RECORD_TITLE: 4ALPHA-DEUTERO-7-METHOXYISOFLAVAN-4-OL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 4ALPHA-DEUTERO-7-METHOXYISOFLAVAN-4-OL
CH$NAME: 7-METHOXY-3-PHENYL-4(2H1)CHROMAN-4(R)-OL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₆O₃
CH$EXACT_MASS: 256.10994
CH$SMILES: COc(c3)cc(O2)c(c3)C([2H])(O)C(C2)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H16O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-9,14,16-17H,10H2,1H3/t14?,16-/m0/s1/i16D
CH$LINK: INCHIKEY FNCVQDHRTCWUHR-FRSDTZJCSA-N

AC$INSTRUMENT: HITACHI RMU-6D
AC$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$SPLASH: splash10-000i-2890000000-a02519dc7dc49a913393
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  28 4 40
  31 2.3 23
  39 2 20
  45 0.1 1
  50 1 10
  51 4.6 46
  52 2 20
  63 0.3 3
  64 2 20
  65 2.5 25
  66 1 10
  69 0.33 3
  75 1.7 17
  76 2 20
  77 9 90
  78 0.2 2
  79 1 10
  83 2 20
  89 1.7 17
  90 0.2 2
  91 3 30
  92 1.3 13
  93 1 10
  102 0.15 2
  103 2.3 23
  104 1 10
  105 7 70
  109 0.1 1
  115 2 20
  116 4 40
  119 4.7 47
  120 0.1 1
  127 0.7 7
  128 1 10
  129 1.3 13
  139 0.1 1
  140 3 30
  141 1.7 17
  142 1.3 13
  147 0.15 2
  151 1.5 15
  152 4 40
  153 7 70
  154 0.2 2
  161 1.3 13
  162 48 480
  163 6 60
  164 0.2 2
  165 4.7 47
  166 19 190
  167 5 50
  168 0.3 3
  169 1 10
  176 2 20
  177 3 30
  178 0.5 5
  179 1.7 17
  194 2 20
  195 13 130
  196 0.5 5
  208 4.7 47
  211 1.7 17
  222 1 10
  223 0.3 3
  224 10 100
  225 1 10
  237 14 140
  238 8.1 81
  239 99.99 999
  240 16 160
  241 1.3 13
//