ACCESSION: MSBNK-RIKEN-PR100744
RECORD_TITLE: Formononetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Formononetin
CH$NAME: Formononectin
CH$NAME: Formononetol
CH$NAME: Biochanin B
CH$NAME: Neochanin
CH$NAME: 7-Hydroxy-4'-Methoxyisoflavone
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromone
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Isoflavones
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.07356
CH$SMILES: COc(c3)ccc(c3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
CH$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: CHEMSPIDER 4444070
CH$LINK: KAPPAVIEW KPC01258
CH$LINK: KEGG C00858
CH$LINK: KNAPSACK C00002525
CH$LINK: PUBCHEM CID:5280378
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022311

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 267.06576
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uxr-0290000000-14118223ff7a3a92da15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0193 122.8 126
  132.0221 160.6 164
  135.0092 90.86 93
  195.0458 335.7 343
  223.0409 399.1 408
  251.0359 224.5 230
  252.0432 977 999
  267.0658 905.4 926
//