MassBank Record: BS003428



 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); 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: BS003428
RECORD_TITLE: 3,7,3',4',5'-Pentahydroxyflavone (Robinetin); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.21)
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8772-1505.17 AC$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$CHROMATOGRAPHY: RETENTION_TIME 279 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udj-0059013000-1aa6841ce3e79e4dc6db PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 135.0056 15 15 162.9996 18 18 271.0213 82 82 272.0246 12 12 285.0372 17 17 299.0164 714 714 300.0202 107 107 301.0320 999 999 302.0352 137 137 303.0368 18 18 317.0268 71 71 318.0291 12 12 335.0371 34 34 569.0302 14 14 573.0617 57 57 574.0651 15 15 599.0416 165 165 600.0452 44 44 601.0563 46 46 602.0604 13 13 603.0725 39 39 604.0754 10 10 615.0375 19 19 617.0525 198 198 618.0557 55 55 619.0601 16 16 633.0478 56 56 634.0514 15 15 651.0573 16 16 901.0739 10 10 919.0861 39 39 920.0897 17 17 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)