ACCESSION: MSBNK-RIKEN-PR100809
RECORD_TITLE: Ononin; 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$NAME: Ononin
CH$NAME: Fmnn-7-Glc
CH$NAME: formononetin-7-O-glucoside
CH$NAME: Formononetin-7-O-beta-D-glucopyranoside
CH$NAME: 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
CH$NAME: Glucosyl-7-O-formononetin
CH$NAME: calycosin-7-O-beta-D-glucoside
CH$COMPOUND_CLASS: Glucosides
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.12638
CH$SMILES: COc(c4)ccc(c4)C(=C3)C(=O)c(c2)c(O3)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
CH$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: CHEMSPIDER 391135
CH$LINK: KEGG C10509
CH$LINK: KNAPSACK C00002553
CH$LINK: PUBCHEM CID:442813
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
CH$LINK: COMPTOX DTXSID70964089

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$FOCUSED_ION: PRECURSOR_M/Z 429.11858
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0090100000-7c95282ec7095806ed5e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  162.9133 1.637 60
  223.0700 2.367 87
  251.0708 3.344 123
  252.0762 14.25 526
  267.1003 27.08 999
  293.8576 1.426 53
  341.1086 1.361 50
  429.1186 5.885 217
//