ACCESSION: MSBNK-RIKEN-PR040040
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+H]+
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,3',4',5,5',7-hexahydroxyflavone
CH$NAME: Myricetin
CH$NAME: Myrc
CH$NAME: 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.03757
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
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$LINK: KEGG C10107
CH$LINK: KNAPSACK C00001071
CH$LINK: PUBCHEM CID:5281672
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 319
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0329000000-43069a5bf007fae18a27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.9868 532 28
  109.0251 394 21
  111.0045 488 26
  115.0514 366 19
  137.0223 730 39
  153.0180 3474 187
  165.0183 1050 56
  171.0442 287 15
  179.0347 463 24
  189.0563 361 19
  203.0351 359 19
  217.0506 1340 72
  245.0455 1502 80
  273.0403 1263 68
  290.0422 336 18
  301.0350 282 15
  319.0454 18540 999
  319.1353 1359 73
  320.0482 865 46
//