MassBank Record: FIO00010



 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: FIO00010
RECORD_TITLE: Apigenin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.02.26)
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_pos_50eV_CB000005.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 POSITIVE 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 153.018700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0900000000-30ebb05b6bde04f3e31b PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 91.054300 3072.000000 110 97.028700 610.000000 22 111.007800 726.000000 26 115.054500 1286.000000 46 119.049400 8798.000000 315 120.052700 778.000000 28 121.028700 4704.000000 168 122.032400 326.000000 12 125.023600 589.000000 21 131.049500 713.000000 25 135.008000 525.000000 19 141.070100 2135.000000 76 145.028800 7369.000000 263 146.032200 741.000000 26 152.061900 328.000000 12 153.018700 27941.000000 999 154.022000 1807.000000 65 155.049600 1613.000000 58 157.064900 354.000000 13 163.039100 1362.000000 49 168.057000 1022.000000 37 169.064700 1241.000000 44 171.029200 688.000000 25 179.050100 335.000000 12 187.039200 431.000000 15 197.060000 1161.000000 42 225.054600 363.000000 13 229.049800 410.000000 15 242.057600 460.000000 16 243.065300 1105.000000 40 253.049700 490.000000 18 271.060700 3937.000000 141 272.064100 570.000000 20 //