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MassBank Record: MSBNK-RIKEN_ReSpect-PT108620

Ononin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT108620
RECORD_TITLE: Ononin; 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$NAME: Glucosyl-7-O-formononetin
CH$NAME: Fmnn-7-Glc
CH$NAME: Ononin
CH$NAME: formononetin-7-O-glucoside
CH$NAME: 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
CH$NAME: 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: Formononetin-7-O-beta-D-glucopyranoside
CH$NAME: calycosin-7-O-beta-D-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Formononetin glycoside
CH$FORMULA: C22H22O9
CH$EXACT_MASS: 430.409
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 486-62-4
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-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 431.13418

PK$SPLASH: splash10-014i-0090000000-fe72c6473532677b1425
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  197.062 291.1 54
  213.0932 349.4 65
  226.0646 299.4 55
  237.0564 393.9 73
  253.0519 403.7 75
  254.0599 393.9 73
  269.0813 5394.0 999
  431.1342 347.2 64
//

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