MassBank Record: FIO00192



 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: FIO00192
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (Created 2013.04.08)
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_neg_30eV_000019.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 NEGATIVE 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 151.003700 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0v09-0901000000-6861fe274e8b0b6b663e PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 107.014500 139.000000 47 109.029800 149.000000 51 125.024600 127.000000 43 137.024400 1942.000000 660 138.027600 260.000000 88 151.003700 2941.000000 999 152.007800 252.000000 86 165.019300 428.000000 145 169.014200 590.000000 200 178.998800 2068.000000 702 180.002100 219.000000 74 192.007000 131.000000 44 193.013400 129.000000 44 271.025600 226.000000 77 289.036800 143.000000 49 299.019300 128.000000 43 317.030600 1074.000000 365 318.034100 179.000000 61 //