ACCESSION: MSBNK-BS-BS003377
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 529-44-2
CH$LINK: COMPTOX DTXSID8022400
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281672

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
//