MassBank Record: FIO00015



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

ACCESSION: FIO00015
RECORD_TITLE: Apigenin; 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] CB002_Apigenin_neg_50eV_000005.txt

CH$NAME: Apigenin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: Oc(c3)ccc(c3)C(=C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H CH$LINK: CAS 520-36-5 CH$LINK: CHEBI 18388 CH$LINK: KEGG C01477 CH$LINK: KNAPSACK C00003817 CH$LINK: NIKKAJI J6.601J CH$LINK: PUBCHEM 4649
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 117.034600 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-b8799a618cff0ac84ddb PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 105.034800 194.000000 15 107.014100 622.000000 49 117.034600 12690.000000 999 118.037900 1072.000000 84 121.029100 779.000000 61 149.024700 334.000000 26 151.003500 448.000000 35 159.045600 304.000000 24 227.035500 179.000000 14 //