MassBank Record: BS003613



 Hispidulin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003613
RECORD_TITLE: Hispidulin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: Hispidulin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O6 CH$EXACT_MASS: 300.0634 CH$SMILES: C(OC1=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 CH$LINK: INCHIKEY IHFBPDAQLQOCBX-UHFFFAOYSA-N CH$LINK: CAS 1447-88-7 CH$LINK: COMPTOX DTXSID30162786
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.22 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 621 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0562 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-4a82ea952bce7ac89d70 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 136.9888 2 2 227.0356 3 3 228.0431 2 2 233.2150 1 1 255.0299 1 1 256.0378 2 2 283.0253 4 4 284.0331 999 999 285.0363 99 99 286.0385 16 16 299.0562 108 108 300.0593 15 15 301.0624 2 2 //

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