ACCESSION: MSBNK-RIKEN_ReSpect-PT106800
RECORD_TITLE: Formononetol, Neochanin, Formononectin, 7-Hydroxy-4'-Methoxyisoflavone, 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one, 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone, Biochanin B, 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one, Formononetin, 7-Hydroxy-3-(4-methoxyphenyl)chromone; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Formononetol
CH$NAME: Neochanin
CH$NAME: Formononectin
CH$NAME: 7-Hydroxy-4'-Methoxyisoflavone
CH$NAME: 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
CH$NAME: Biochanin B
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$NAME: Formononetin
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Formononetin
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.268
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS 485-72-3
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 269.08136

PK$SPLASH: splash10-014i-0190000000-01885551249cc2898d59
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  118.0438 159.0 103
  197.0627 392.5 254
  213.0945 170.8 111
  225.0582 164.9 107
  226.0652 177.9 115
  237.058 227.4 147
  253.0533 250.0 162
  254.0608 176.8 114
  269.0814 1544.0 999
//