ACCESSION: MSBNK-RIKEN_NPDepo-NGA03292
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C22H22O9
COMMENT: Bottle Name:Ononin
COMMENT: PRIME Parent Name:Formononetin-7-O-glucoside
COMMENT: PRIME in-house No.:S0305, Pyrans

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$NAME: ononin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₂H₂₂O₉
CH$EXACT_MASS: 430.4152
CH$SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
CH$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$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
CH$LINK: COMPTOX DTXSID70964089
CH$LINK: PUBCHEM CID:442813

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0159-0090600000-65248ca103d319c0354d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  268.2 0.75 0
  268.3 1.94 1
  268.4 5.02 5
  268.5 10.44 10
  268.6 18.51 18
  268.7 30.56 30
  268.8 48.36 48
  268.9 70.33 70
  269.0 89.96 89
  269.1 100.0 99
  269.2 97.43 97
  269.3 82.98 82
  269.4 59.13 59
  269.5 31.55 31
  269.6 9.11 9
  269.7 0.0 0
  430.3 1.59 1
  430.4 3.64 3
  430.5 7.16 7
  430.6 12.87 12
  430.7 22.01 21
  430.8 35.08 35
  430.9 50.2 50
  431.0 63.53 63
  431.1 71.56 71
  431.2 71.97 71
  431.3 63.18 63
  431.4 45.71 45
  431.5 24.45 24
  431.6 7.1 7
  431.7 0.0 0
//