MassBank Record: FIO00760



 Afzelin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00760
RECORD_TITLE: Afzelin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (2014.10.14)
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] CBA27_Afzelin_pos_30eV_1-1_01_1550.txt

CH$NAME: Afzelin CH$COMPOUND_CLASS: Natural Product; Flavonoids CH$FORMULA: C21H20O10 CH$EXACT_MASS: 432.10565 CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 CH$LINK: CAS 482-39-3 CH$LINK: CHEMSPIDER 4475671 CH$LINK: KEGG C16911 CH$LINK: KNAPSACK C00005140 CH$LINK: NIKKAJI J12.243B CH$LINK: PUBCHEM 96023404 CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 Shimadzu Shim-Pack C18 2.2um AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK local MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2
PK$SPLASH: splash10-000i-0090000000-cd6d7eae4e9ed074e620 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 85.026000 1147.000000 17 129.054600 4147.000000 61 287.054600 67536.000000 999 288.057800 9669.000000 143 289.060200 1268.000000 19 //