MassBank Record: FIO00013



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

ACCESSION: FIO00013
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
DATE: 2016.01.19 (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_30eV_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 CH$LINK: INCHIKEY KZNIFHPLKGYRTM-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 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$FOCUSED_ION: BASE_PEAK 269.045500 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0690000000-e19eed49b8311d9cd339 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 107.014000 704.000000 49 117.034500 3835.000000 267 118.037700 317.000000 22 121.029300 231.000000 16 149.024400 2581.000000 180 150.027600 278.000000 19 151.003700 4644.000000 324 152.007100 283.000000 20 159.045100 762.000000 53 169.013900 193.000000 13 181.065800 498.000000 35 183.045300 521.000000 36 197.060500 259.000000 18 201.055700 776.000000 54 224.047900 162.000000 11 225.056000 1752.000000 122 226.059300 211.000000 15 227.034900 969.000000 68 241.051300 160.000000 11 269.045500 14323.000000 999 270.048700 2315.000000 161 271.051200 298.000000 21 //