MassBank Record: BS003261



 Isoliquiritigenin; 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: BS003261
RECORD_TITLE: Isoliquiritigenin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.07)
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$NAME: Isoliquiritigenin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O4 CH$EXACT_MASS: 256.0736 CH$SMILES: C1(=C(C(=C(C(=C1/C(=C(/C(=O)C2=C(C(=C(C(=C2[H])[H])O[H])[H])O[H])\[H])/[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ CH$LINK: INCHIKEY DXDRHHKMWQZJHT-FPYGCLRLSA-N CH$LINK: CAS 961-29-5 CH$LINK: COMPTOX DTXSID2022466
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 94.8822-2005.32 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 670.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0090000000-788e4464b6a542aa7c22 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 119.0503 16 16 135.0090 63 63 255.0670 999 999 256.0702 155 155 257.0726 16 16 511.1399 11 11 //

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