MassBank Record: BS003616



 Hispidulin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003616
RECORD_TITLE: Hispidulin; LC-ESI-QTOF; MS2; CE:50 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 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$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$FOCUSED_ION: PRECURSOR_M/Z 299.05 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-015i-0920000000-8775d11ac816cea8c962 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 116.0269 284 284 117.0350 999 999 118.0383 166 166 119.0157 155 155 130.0412 193 193 136.9879 437 437 139.0032 148 148 143.0510 158 158 158.0347 226 226 167.0005 162 162 183.0449 437 437 185.0259 293 293 199.0394 199 199 200.0463 176 176 227.0358 518 518 239.0384 167 167 283.0253 227 227 //

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