MassBank Record: NGA05154



 ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05154
RECORD_TITLE: ononin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: 430.4152 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 2963362 21468791 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$SPLASH: splash10-014i-0090000000-86900bfcb3eb89def4e4 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 266.3 0.23 0 266.4 2.25 2 266.5 10.81 10 266.6 25.85 25 266.7 45.26 45 266.8 65.49 65 266.9 83.37 83 267.0 95.95 95 267.1 100.0 99 267.2 92.75 92 267.3 73.57 73 267.4 46.18 46 267.5 19.25 19 267.6 1.8 1 474.5 1.54 1 474.6 3.02 3 474.7 4.23 4 474.8 4.92 4 474.9 5.72 5 475.0 7.1 7 475.1 8.22 8 475.2 7.77 7 475.3 5.59 5 475.4 2.89 2 //

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