ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001266
RECORD_TITLE: 4BETA-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$NAME: 4BETA-DEUTERO-7-METHOXYISOFLAVAN-4-OL
CH$NAME: 7-METHOXY-3-PHENYL-4(2H1)CHROMAN-4(S)-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$IUPAC: InChI=1S/C16H16O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-9,14,16-17H,10H2,1H3/t14?,16-/m1/s1/i16D
CH$LINK: INCHIKEY FNCVQDHRTCWUHR-IMRRLIKASA-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$SPLASH: splash10-000i-1590000000-2646ff995513167f1185
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  28 2 20
  39 2 20
  40 1 10
  50 0.1 1
  51 4 40
  52 2 20
  63 3 30
  64 0.2 2
  65 2 20
  66 1 10
  69 3 30
  75 0.13 1
  76 2 20
  77 8 80
  78 2 20
  79 0.1 1
  83 2 20
  90 2 20
  91 3 30
  92 0.1 1
  102 1.3 13
  103 2 20
  104 1 10
  105 0.6 6
  115 2 20
  116 3.7 37
  119 4 40
  120 0.1 1
  127 0.9 9
  128 1 10
  129 1.3 13
  139 0.1 1
  140 3 30
  141 1 10
  147 1.3 13
  151 0.1 1
  152 4 40
  153 6 60
  154 2 20
  161 0.2 2
  162 41 410
  163 5 50
  164 2 20
  165 0.4 4
  166 16 160
  167 4 40
  168 2.3 23
  175 0.1 1
  176 2 20
  177 3 30
  178 4.3 43
  179 0.17 2
  194 2 20
  195 11 110
  196 4 40
  208 0.4 4
  211 1 10
  222 1 10
  223 3 30
  224 0.8 8
  225 1 10
  237 13.3 133
  238 88 880
  239 99.99 999
  240 14 140
  241 1.3 13
//