MassBank Record: FIO00131



 Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00131
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB046_Hesperetin_pos_20eV_CB000021.txt

CH$NAME: Hesperetin CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C16H14O6 CH$EXACT_MASS: 302.07904 CH$SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 CH$LINK: CAS 520-33-2 CH$LINK: CHEBI 28230 CH$LINK: KEGG C01709 CH$LINK: KNAPSACK C00000968 CH$LINK: NIKKAJI J9.235E CH$LINK: PUBCHEM 4847
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 20 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 303.086400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ufr-0906000000-4ff368578ae1225967b0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 137.059700 2047.000000 16 151.075200 1917.000000 15 153.018200 67561.000000 533 154.021600 4158.000000 33 171.028700 3117.000000 25 177.054500 107500.000000 849 178.057900 9211.000000 73 179.033800 12491.000000 99 201.054400 1821.000000 14 219.065200 1561.000000 12 261.075600 1301.000000 10 285.075700 4129.000000 33 303.086400 126538.000000 999 304.089800 17445.000000 138 305.092000 2669.000000 21 //