MassBank Record: FIO00187



 Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00187
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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
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 30 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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 319.045200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0329000000-ae42217b3eeed91bf007 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 111.008100 1177.000000 23 137.023500 959.000000 19 153.018400 8969.000000 178 154.021900 609.000000 12 165.018400 4408.000000 87 166.024500 691.000000 14 179.033800 1322.000000 26 183.028700 1101.000000 22 189.054800 539.000000 11 195.028700 883.000000 18 217.049600 2207.000000 44 245.044400 5261.000000 104 246.048300 666.000000 13 255.028500 507.000000 10 263.055000 1281.000000 25 273.039400 6578.000000 131 274.043100 996.000000 20 290.042100 1891.000000 38 291.048200 660.000000 13 301.034500 2024.000000 40 319.045200 50329.000000 999 320.048300 7377.000000 146 321.050400 1347.000000 27 //