MassBank Record: BS003485



 Formononetin-7-O-glucoside (Ononin); LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003485
RECORD_TITLE: Formononetin-7-O-glucoside (Ononin); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.19)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Formononetin-7-O-glucoside (Ononin) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H22O9 CH$EXACT_MASS: 430.1264 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(OC3=C(C2=O)C(=C(C(=C3[H])OC4(C(C(C(C(O4)(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])[H])[H])[H])[H])[H])([H])([H])[H] CH$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$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-N CH$LINK: CAS 486-62-4 CH$LINK: COMPTOX DTXSID70964089
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8771-1505.17 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 489 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-016r-0090800010-1996b10d5781241e4de9 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 112.9856 13 13 116.9283 10 10 252.0419 20 20 267.0658 999 999 268.0688 130 130 269.0715 14 14 429.1176 10 10 475.1240 877 877 476.1273 188 188 477.1295 30 30 543.1119 20 20 697.1946 31 31 698.1975 11 11 859.2474 94 94 860.2507 41 41 861.2543 11 11 905.2521 85 85 906.2549 37 37 1289.3777 33 33 1290.3805 23 23 1335.3832 11 11 //

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