MassBank Record: BS003432



 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); 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: BS003432
RECORD_TITLE: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); 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$NAME: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O7 CH$EXACT_MASS: 302.0427 CH$SMILES: C1(=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)O[H])C3=C(C(=C(C(=C3[H])O[H])O[H])O[H])[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H CH$LINK: INCHIKEY SOEDEYVDCDYMMH-UHFFFAOYSA-N CH$LINK: CAS 490-31-3 CH$LINK: COMPTOX DTXSID30197654
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8814-1505.24 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 279 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0373 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udr-0937000000-df43ffab8bf753269b1d PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 109.0309 54 54 135.0094 383 383 137.0248 298 298 153.0195 65 65 163.0040 443 443 164.0079 39 39 165.0198 89 89 243.0310 38 38 255.0314 37 37 271.0265 361 361 272.0293 43 43 273.0451 37 37 299.0209 56 56 301.0373 999 999 302.0410 132 132 //

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