ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000694
RECORD_TITLE: 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKATORI M, DEPT. OF CHEMISTRY, FAC. OF EDUC., FUKUSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3'-METHOXY-4',5,7-TRIHYDROXYFLAVONOL
CH$NAME: 3,5,7-TRIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4H-CHROMEN-4-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10197379

AC$INSTRUMENT: JEOL JMS-06-H
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-014i-2219000000-20feeef38553ee7cdd29
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  31 3 30
  32 3.2 32
  39 3.6 36
  41 0.3 3
  43 3.8 38
  44 3.2 32
  45 3.3 33
  50 0.16 2
  51 4.4 44
  52 3.5 35
  53 2.4 24
  55 0.34 3
  63 2.3 23
  65 3.2 32
  67 1.3 13
  69 1.22 12
  77 2.4 24
  79 1.9 19
  81 1.3 13
  91 0.13 1
  108 5 50
  109 1.4 14
  121 2.9 29
  123 0.29 3
  124 2.2 22
  128 3.2 32
  136 3.1 31
  137 0.21 2
  142 3.1 31
  149 6.4 64
  151 4.4 44
  153 0.56 6
  158 1.4 14
  217 4.3 43
  229 1.4 14
  245 0.57 6
  273 2.6 26
  286 3.3 33
  287 7.2 72
  288 0.24 2
  301 5 50
  302 5.6 56
  315 13.7 137
  316 99.99 999
  317 16.7 167
  318 2.1 21
//