ACCESSION: MSBNK-RIKEN_NPDepo-NGA05151
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-0090000000-f32882766f00bf2cfd80
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  251.3 0.57 0
  251.4 3.01 3
  251.5 6.8 6
  251.6 12.07 12
  251.7 19.12 19
  251.8 26.64 26
  251.9 31.43 31
  252.0 31.35 31
  252.1 27.63 27
  252.2 22.53 22
  252.3 16.52 16
  252.4 9.57 9
  252.5 3.41 3
  266.2 0.44 0
  266.3 1.3 1
  266.4 4.89 4
  266.5 13.61 13
  266.6 28.2 28
  266.7 47.14 47
  266.8 67.09 67
  266.9 84.27 84
  267.0 95.78 95
  267.1 99.99 99
  267.2 95.07 94
  267.3 78.77 78
  267.4 52.35 52
  267.5 23.92 23
  267.6 4.31 4
//