ACCESSION: MSBNK-RIKEN-PR040037
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 NEGATIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 317
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-0907000000-0b4ff7a72a459baa829c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.0217 385 14
  65.0010 785 28
  81.0332 396 14
  83.0126 1070 38
  107.0133 3004 109
  109.0290 4194 152
  125.0244 395 14
  137.0243 7773 282
  151.0035 10690 388
  152.0087 316 11
  163.0039 316 11
  165.0193 823 29
  178.9984 6988 254
  192.0064 526 19
  193.0142 434 15
  227.0356 287 10
  271.0251 727 26
  317.0298 27470 999
  317.3016 510 18
  317.9336 370 13
  318.0334 1176 42
//