ACCESSION: MSBNK-RIKEN-PR100362
RECORD_TITLE: Ononin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 431.13418
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-fe72c6473532677b1425
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  197.0620 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 999
  431.1342 347.2 64
//