MassBank Record: FIO00026



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

ACCESSION: FIO00026
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (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] CB007_Chrysin_pos_40eV_CB000007.txt

CH$NAME: Chrysin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.05791 CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C=C(c(c2)cccc2)1 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: KEGG C10028 CH$LINK: KNAPSACK C00003794 CH$LINK: NIKKAJI J1.544J CH$LINK: PUBCHEM 12214 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1022396
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 255.065200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pb9-0970000000-b74ac74bad560b466acf PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 103.054400 9165.000000 120 105.033700 4157.000000 54 111.007900 1249.000000 16 125.023500 1046.000000 14 129.033700 8274.000000 108 134.096600 1998.000000 26 139.054400 1358.000000 18 147.044300 7568.000000 99 152.062200 4246.000000 55 153.018500 67648.000000 884 154.021700 4241.000000 55 171.029200 1869.000000 24 181.064700 3261.000000 43 186.067500 919.000000 12 187.074900 1401.000000 18 209.059600 4127.000000 54 213.054400 2165.000000 28 237.054300 1448.000000 19 255.065200 76431.000000 999 256.068400 10579.000000 138 257.070700 1202.000000 16 //

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