MassBank Record: FIO00032



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

ACCESSION: FIO00032
RECORD_TITLE: Chrysin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (Created 2013.04.05)
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_neg_50eV_000007.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$LINK: PUBCHEM 12214
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 143.050000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014m-0900000000-200355de722ac7f96ef7 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 89.003900 107.000000 55 101.039900 519.000000 268 107.013600 388.000000 200 115.055300 393.000000 203 117.034700 111.000000 57 119.050200 1650.000000 851 120.053300 183.000000 94 139.055600 147.000000 76 143.050000 1937.000000 999 144.054000 173.000000 89 145.029300 1428.000000 736 146.032400 187.000000 96 151.002700 102.000000 53 155.049600 161.000000 83 165.071000 119.000000 61 167.050300 245.000000 126 169.064900 107.000000 55 181.066800 102.000000 53 253.051200 183.000000 94 //