MassBank Record: FIO00193



 Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00193
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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 40 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: splash10-0udr-0900000000-e982d07ed9f6838c4ee0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 107.014300 427.000000 172 109.029700 473.000000 191 125.024500 107.000000 43 137.024500 2371.000000 957 138.028100 186.000000 75 151.003700 2474.000000 999 152.007800 276.000000 111 155.035200 189.000000 76 163.003400 137.000000 55 164.011700 181.000000 73 165.018800 406.000000 164 169.014400 561.000000 227 178.998800 379.000000 153 271.025000 322.000000 130 //