ACCESSION: MSBNK-Fiocruz-FIO00186
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB066_Myricetin_pos_20eV_CB000028.txt

CH$NAME: Myricetin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
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: CHEBI 18152
CH$LINK: KEGG C10107
CH$LINK: KNAPSACK C00001071
CH$LINK: NIKKAJI J1.585G
CH$LINK: PUBCHEM 12293
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 319.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-2be130655db7b1836443
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  319.044500 109567.000000 999
  320.047800 14777.000000 135
  321.049800 2635.000000 24
//