MassBank Record: BS003377



 Myricetin; 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: BS003377
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.12)
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$NAME: Myricetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O8 CH$EXACT_MASS: 318.0376 CH$SMILES: C1(=C(C(=C(C(=C1O[H])O[H])O[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H] CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N CH$LINK: CAS 529-44-2 CH$LINK: COMPTOX DTXSID8022400
AC$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 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8761-2005.17 AC$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$CHROMATOGRAPHY: RETENTION_TIME 364.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0009000000-bdbe61e1aba659fd27d2 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 151.0044 24 24 178.9992 35 35 287.0184 63 63 315.0136 999 999 316.0166 138 138 317.0272 80 80 318.0310 12 12 333.0238 15 15 351.0338 20 20 631.0364 16 16 665.0412 28 28 681.0372 14 14 //

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