ACCESSION: MSBNK-RIKEN_NPDepo-NGA05152
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-014i-0090000000-000aa9fa2c951f28d8f5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  251.7 2.34 2
  251.8 3.67 3
  251.9 5.52 5
  252.0 7.01 7
  252.1 6.82 6
  252.2 4.8 4
  252.3 2.28 2
  266.3 0.82 0
  266.4 2.77 2
  266.5 11.01 10
  266.6 28.89 28
  266.7 54.66 54
  266.8 79.53 79
  266.9 94.9 94
  267.0 100.0 99
  267.1 99.19 99
  267.2 93.52 93
  267.3 79.28 79
  267.4 55.12 55
  267.5 27.34 27
  267.6 6.84 6
  267.7 0.0 0
//