MassBank Record: NGA03290



 ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03290
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0090000000-822fbbaab9ed7a984e21 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 268.2 0.25 0 268.3 1.52 1 268.4 4.74 4 268.5 10.27 10 268.6 18.57 18 268.7 31.2 31 268.8 49.71 49 268.9 72.03 71 269.0 91.31 91 269.1 100.0 99 269.2 94.77 94 269.3 77.07 76 269.4 51.51 51 269.5 25.29 25 269.6 6.16 6 269.7 0.0 0 //