MassBank Record: NGA05151



 ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05151
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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: 430.41524000000004 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: PUBCHEM CID:391135 2963362 21468791 CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N
AC$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 //