MassBank Record: FIO00189



 Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00189
RECORD_TITLE: Myricetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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 153.018700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0940000000-0b29721220164d18a890 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 105.070800 324.000000 22 109.028800 769.000000 53 111.007900 525.000000 36 115.054800 525.000000 36 121.029100 617.000000 43 123.044700 279.000000 19 125.023700 363.000000 25 133.065400 426.000000 30 137.023600 1993.000000 138 139.039400 494.000000 34 143.049500 311.000000 22 147.044700 804.000000 56 149.023300 334.000000 23 152.011100 319.000000 22 153.018700 14390.000000 999 154.022000 1034.000000 72 161.060000 955.000000 66 163.039300 440.000000 31 165.018300 976.000000 68 166.025500 350.000000 24 171.044500 1419.000000 99 175.039000 520.000000 36 177.054700 362.000000 25 179.033900 1248.000000 87 183.029100 222.000000 15 187.038900 213.000000 15 189.054700 1744.000000 121 190.057700 211.000000 15 191.033900 232.000000 16 193.013200 275.000000 19 195.029400 452.000000 31 199.038800 724.000000 50 200.045300 242.000000 17 203.034000 1502.000000 104 204.039300 291.000000 20 205.049100 212.000000 15 207.028900 220.000000 15 208.036300 270.000000 19 209.044600 205.000000 14 216.041600 490.000000 34 217.049400 5216.000000 362 218.052700 684.000000 47 219.028600 1269.000000 88 221.044600 277.000000 19 227.034000 579.000000 40 229.048900 207.000000 14 231.029000 234.000000 16 232.035900 246.000000 17 233.043900 229.000000 16 235.059700 288.000000 20 244.036600 469.000000 33 245.044400 2844.000000 197 246.047900 383.000000 27 255.028800 368.000000 26 273.039300 821.000000 57 301.034700 208.000000 14 319.045400 186.000000 13 //