MassBank Record: FIO00265



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

ACCESSION: FIO00265
RECORD_TITLE: Velutin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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] CB095_Velutin_pos_40eV_CB000040.txt

CH$NAME: Velutin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C17H14O6 CH$EXACT_MASS: 314.07904 CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2 CH$IUPAC: InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 CH$LINK: CAS 25739-41-7 CH$LINK: CHEMSPIDER 4576639 CH$LINK: PUBCHEM 5464381
AC$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$FOCUSED_ION: BASE_PEAK 272.067400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fk9-0089000000-e01adc7a00201a0a8164 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 167.033700 1518.000000 24 243.064600 1442.000000 23 257.044000 1973.000000 31 271.059600 863.000000 14 272.067400 62604.000000 999 273.070700 8136.000000 130 274.072700 987.000000 16 285.038800 801.000000 13 300.062400 61013.000000 974 301.065800 9034.000000 144 302.068000 1365.000000 22 315.085900 5616.000000 90 316.089200 901.000000 14 //