MassBank Record: FIO00014



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

ACCESSION: FIO00014
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 117.034400 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0910000000-57a56bfe2cce55357a11 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 105.035000 217.000000 24 107.013900 1027.000000 112 117.034400 9201.000000 999 118.037800 866.000000 94 121.029500 752.000000 82 148.016100 123.000000 13 149.024300 1543.000000 168 150.027100 135.000000 15 151.003600 2424.000000 263 152.007400 193.000000 21 157.065200 117.000000 13 159.045100 738.000000 80 169.065900 117.000000 13 180.057800 138.000000 15 181.065400 289.000000 31 183.045200 424.000000 46 185.024300 154.000000 17 197.060400 124.000000 13 201.056100 239.000000 26 225.055900 421.000000 46 227.034900 549.000000 60 269.045400 1261.000000 137 270.048700 218.000000 24 //